changeset 0:5f136e371f44 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
author chemteam
date Mon, 18 Nov 2019 09:52:20 -0500
parents
children c1fa72716efc
files alchemical_analysis/alchemical_analysis.xml alchemical_analysis/test-data/Free_energy_change_dF(t).txt alchemical_analysis/test-data/data.tar alchemical_run/gmx_fep.sh alchemical_run/test-data/Input_files.tar alchemical_run/test-data/Report.txt alchemical_run/test-data/TI_FEP_data_output.tar alchemical_run/test-data/morph.gro alchemical_run/test-data/morph.top
diffstat 9 files changed, 8566 insertions(+), 0 deletions(-) [+]
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/alchemical_analysis/alchemical_analysis.xml	Mon Nov 18 09:52:20 2019 -0500
@@ -0,0 +1,88 @@
+<tool id="alchemical_analysis" name="Alchemical Analysis" version="1.0.2">
+    <description>Analysis of alchemical free energy calculations</description> 
+    <requirements>
+         <requirement type="package" version="1.0.2">alchemical-analysis</requirement>
+         <requirement type="package" version="3.0.3">pymbar</requirement>
+    </requirements>
+    <command detect_errors="exit_code"><![CDATA[
+       ln -s '$datain' ./data.tar &&
+       tar xf ./data.tar && 
+       mkdir ./RESULTS/ &&
+            #if $skiplambda == "":
+                alchemical_analysis -d data -o ./RESULTS -t '$temp' -s '$time' -c -q xvg -p '$prefix' -g -e -f 10 -w -u '$units' &>> '$output'
+            #else: 
+                 alchemical_analysis -d data -o ./RESULTS -t '$temp' -s '$time' -k '$skiplambda' -c -q xvg -p '$prefix' -g -e -f 10 -w -u '$units' &>> '$output'
+            #end if
+    ]]></command>
+    <inputs>
+    <param format="tar" name="datain" type="data" label="TI/FEP data output"/>
+    <param name="prefix" type="text" value="md" label="Prefix for datafile sets" help="This should be md if you used the alchemical simulator tool"/>
+    <param name="temp" type="integer" value="300" label="Temperature (K)"/>
+    <param name="time" type="integer" value="0" label="Equilibration time (ps)" help="Discard data prior to this specified time as 'equilibration' data." />
+    <param name="units" type="select" label="Units to report energies" >
+        <option value="kcal">kcal</option>
+        <option value="kJ">kJ</option>
+        <option value="kBT">kT</option>
+    </param>
+    <param name="skiplambda" type="text" label="Indices of lambda states to skip" help="Give a string of lambda indices separated by '-' (e.g. 2-3) and they will be removed from the analysis.  Default: will use all the windows.">
+        <validator type="regex" message="Only numeric values and '-' allowed">^[0-9-]*$</validator>
+    </param>
+    </inputs>
+    <outputs>
+        <data name="output" format="txt" label="output">
+        </data>
+        <data name="results" format="txt" from_work_dir="./RESULTS/results.txt" label="Results"/>
+        <data name="change" format="txt" from_work_dir="./RESULTS/dF_t.txt" label="Free energy change dF(t)"/>
+        <data name="convergence" format="png" from_work_dir="./RESULTS/dF_t.png" label="Convergence Plot dF(t)"/>
+        <data name="overlap" format="png" from_work_dir="./RESULTS/O_MBAR.png" label="Overlap Matrix"/>
+        <data name="cfm" format="png" from_work_dir="./RESULTS/cfm.png" label="Curve Fitting Method (CFM) based consistency inspector"/>
+        <data name="df_state" format="png" from_work_dir="./RESULTS/dF_state_long.png" label="Free energy change breakdown"/>
+        <data name="ti_plot" format="png" from_work_dir="./RESULTS/dhdl_TI.png" label="Thermodynamic Integration plot"/>
+    </outputs>
+    <tests>
+         <test>
+            <param name="datain" value="data.tar" ftype="tar"/>
+            <param name="prefix" value="md"/>
+            <param name="temp" value="300"/>
+            <param name="time" value="0"/>
+            <param name="units" value="kcal"/>
+            <param name="lambda" value="no"/>
+            <output name="change" file="Free_energy_change_dF(t).txt" />
+        </test>
+    </tests>  
+    <help><![CDATA[   
+.. class:: infomark
+ 
+**What it does**
+        
+
+This tool can run analysis of alchemical free energy simulations.
+
+_____
+
+
+.. class:: infomark
+
+**Input**
+
+       - TAR archive file of the GROMACS XVG files from free energy simulations. Note that simulations should be at least 100 ps in length.
+
+_____
+
+       
+.. class:: infomark
+
+**Output**
+
+       - Report and free energy outputs.
+       - Overlap matrix of free energy windows (as PNG).
+       - Convergence plot (as PNG).
+       - Curve Fitting Method (CFM) based consistency inspector (as PNG).
+       - Free energy change breakdown (as PNG).
+       - Thermodynamic Integration plot (as PNG).
+
+    ]]></help>
+    <citations>
+      <citation type="doi">10.1007/s10822-015-9840-9</citation>
+    </citations>
+</tool>
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/alchemical_analysis/test-data/Free_energy_change_dF(t).txt	Mon Nov 18 09:52:20 2019 -0500
@@ -0,0 +1,11 @@
+   Time (ps)    Forward (kcal/mol)         Time (ps)    Reverse (kcal/mol)
+      50.0       6.818 +- 0.423                0.0       4.777 +- 0.174
+     100.0       5.623 +- 0.339               50.0       4.274 +- 0.187
+     150.0       5.071 +- 0.296              100.0       4.549 +- 0.199
+     200.0       5.131 +- 0.265              150.0       4.838 +- 0.216
+     250.0       4.806 +- 0.240              200.0       4.562 +- 0.232
+     300.0       5.004 +- 0.219              250.0       4.632 +- 0.259
+     350.0       4.771 +- 0.202              300.0       4.809 +- 0.286
+     400.0       4.852 +- 0.191              350.0       4.657 +- 0.304
+     450.0       4.918 +- 0.182              400.0       4.726 +- 0.344
+     500.0       4.777 +- 0.174              450.0       4.138 +- 0.463
Binary file alchemical_analysis/test-data/data.tar has changed
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/alchemical_run/gmx_fep.sh	Mon Nov 18 09:52:20 2019 -0500
@@ -0,0 +1,115 @@
+#!/bin/bash
+
+# _________ read inputs from the galaxy wrapper and define some variables ____________ 
+
+lam=$1
+iter=$((lam+1))
+
+mkdir MDP
+mkdir data
+mkdir traj
+ 
+FREE_ENERGY=`pwd`
+MDP=$FREE_ENERGY/MDP
+
+set -e
+
+for i in `seq 0 $lam`
+ do
+   cp em_steep.mdp em_steep_$i.mdp
+   sed -i "s/%L%/$i/" em_steep_$i.mdp
+   cp nvt.mdp nvt_$i.mdp
+   sed -i "s/%L%/$i/" nvt_$i.mdp 
+   cp npt.mdp npt_$i.mdp
+   sed -i "s/%L%/$i/" npt_$i.mdp 
+   cp md.mdp md_$i.mdp
+   sed -i "s/%L%/$i/" md_$i.mdp  
+ done
+mv *.mdp $MDP
+
+for (( i=0; i<$iter; i++ ))
+do
+    LAMBDA=$i
+
+    # A new directory will be created for each value of lambda 
+
+    mkdir Lambda_$LAMBDA
+    cd Lambda_$LAMBDA
+
+# _______ ENERGY MINIMIZATION STEEP _______  
+
+    echo "Starting minimization for lambda = $LAMBDA..." 
+
+    mkdir EM
+    cd EM
+
+    # Iterative calls to grompp and mdrun to run the simulations
+
+    gmx grompp -f $MDP/em_steep_$LAMBDA.mdp -c $FREE_ENERGY/morph.gro -p $FREE_ENERGY/morph.top -o min$LAMBDA.tpr
+
+    gmx mdrun -deffnm min$LAMBDA
+
+    sleep 10
+
+
+# _______ NVT EQUILIBRATION _______ 
+
+    echo "Starting constant volume equilibration..."
+
+    cd ../
+    mkdir NVT
+    cd NVT
+
+    gmx grompp -f $MDP/nvt_$LAMBDA.mdp -c ../EM/min$LAMBDA.gro -p $FREE_ENERGY/morph.top -o nvt$LAMBDA.tpr
+
+    gmx mdrun -deffnm nvt$LAMBDA
+
+    echo "Constant volume equilibration complete."
+
+    sleep 10
+
+# _______ NPT EQUILIBRATION _______ 
+
+    echo "Starting constant pressure equilibration..."
+
+    cd ../
+    mkdir NPT
+    cd NPT
+
+    gmx grompp -f $MDP/npt_$LAMBDA.mdp -c ../NVT/nvt$LAMBDA.gro -p $FREE_ENERGY/morph.top -t ../NVT/nvt$LAMBDA.cpt -o npt$LAMBDA.tpr
+
+    gmx mdrun -deffnm npt$LAMBDA
+
+    echo "Constant pressure equilibration complete."
+
+    sleep 10
+
+# ________ PRODUCTION MD ___________ 
+
+    echo "Starting production MD simulation..."
+
+    cd ../
+    mkdir Production_MD
+    cd Production_MD
+
+    gmx grompp -f $MDP/md_$LAMBDA.mdp -c ../NPT/npt$LAMBDA.gro -p $FREE_ENERGY/morph.top -t ../NPT/npt$LAMBDA.cpt -o md$LAMBDA.tpr
+
+    gmx mdrun -deffnm md$LAMBDA
+
+    echo "Production MD complete."
+
+    # End
+    echo "Ending. Job completed for lambda = $LAMBDA"
+
+    cd $FREE_ENERGY
+done
+
+cp Lambda_*/Production_MD/*.xvg data/
+tar cf data.tar data/
+
+cp Lambda_*/Production_MD/*.trr traj/
+tar cf traj.tar traj/
+
+exit;
+
+
Binary file alchemical_run/test-data/Input_files.tar has changed
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/alchemical_run/test-data/Report.txt	Mon Nov 18 09:52:20 2019 -0500
@@ -0,0 +1,1636 @@
+Starting minimization for lambda = 0...
+                      :-) GROMACS - gmx grompp, 2019.1 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
+    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
+ Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
+  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
+  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
+    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
+  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
+    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
+    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
+   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
+ Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2018, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx grompp, version 2019.1
+Executable:   /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1/bin/gmx
+Data prefix:  /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1
+Working dir:  /tmp/tmphozbbmzv/job_working_directory/000/3/working/Lambda_0/EM
+Command line:
+  gmx grompp -f /tmp/tmphozbbmzv/job_working_directory/000/3/working/MDP/em_steep_0.mdp -c /tmp/tmphozbbmzv/job_working_directory/000/3/working/morph.gro -p /tmp/tmphozbbmzv/job_working_directory/000/3/working/morph.top -o min0.tpr
+
+Setting the LD random seed to -127141127
+Generated 45 of the 45 non-bonded parameter combinations
+Generating 1-4 interactions: fudge = 0.5
+Generated 45 of the 45 1-4 parameter combinations
+Excluding 3 bonded neighbours molecule type 'Merged_Molecule'
+Excluding 3 bonded neighbours molecule type 'NA'
+Excluding 3 bonded neighbours molecule type 'CL'
+Excluding 3 bonded neighbours molecule type 'WAT'
+Removing all charge groups because cutoff-scheme=Verlet
+Number of degrees of freedom in T-Coupling group rest is 12987.00
+Estimate for the relative computational load of the PME mesh part: 0.21
+
+GROMACS reminds you: "Wedged as we are between two eternities of idleness, there is no excuse for being idle now" (Anthony Burgess)
+
+Analysing residue names:
+There are:     1      Other residues
+There are:    10        Ion residues
+There are:  2151      Water residues
+Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
+Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
+Calculating fourier grid dimensions for X Y Z
+Using a fourier grid of 36x36x36, spacing 0.111 0.111 0.111
+This run will generate roughly 1 Mb of data
+                      :-) GROMACS - gmx mdrun, 2019.1 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
+    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
+ Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
+  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
+  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
+    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
+  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
+    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
+    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
+   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
+ Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2018, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx mdrun, version 2019.1
+Executable:   /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1/bin/gmx
+Data prefix:  /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1
+Working dir:  /tmp/tmphozbbmzv/job_working_directory/000/3/working/Lambda_0/EM
+Command line:
+  gmx mdrun -deffnm min0
+
+Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log).
+The current CPU can measure timings more accurately than the code in
+gmx mdrun was configured to use. This might affect your simulation
+speed as accurate timings are needed for load-balancing.
+Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.
+Reading file min0.tpr, VERSION 2019.1 (single precision)
+
+Using 1 MPI thread
+Using 4 OpenMP threads 
+
+
+Steepest Descents:
+   Tolerance (Fmax)   =  1.00000e+02
+   Number of steps    =           10
+
+Energy minimization reached the maximum number of steps before the forces
+reached the requested precision Fmax < 100.
+
+writing lowest energy coordinates.
+
+Steepest Descents did not converge to Fmax < 100 in 11 steps.
+Potential Energy  = -8.3125391e+04
+Maximum force     =  2.1372287e+04 on atom 1
+Norm of force     =  5.1859150e+02
+
+GROMACS reminds you: "It has not escaped our notice that the specific pairing we have postulated immediately suggests a possible copying mechanism for the genetic material." (Watson & Crick)
+
+Starting constant volume equilibration...
+                      :-) GROMACS - gmx grompp, 2019.1 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
+    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
+ Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
+  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
+  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
+    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
+  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
+    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
+    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
+   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
+ Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2018, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx grompp, version 2019.1
+Executable:   /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1/bin/gmx
+Data prefix:  /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1
+Working dir:  /tmp/tmphozbbmzv/job_working_directory/000/3/working/Lambda_0/NVT
+Command line:
+  gmx grompp -f /tmp/tmphozbbmzv/job_working_directory/000/3/working/MDP/nvt_0.mdp -c ../EM/min0.gro -p /tmp/tmphozbbmzv/job_working_directory/000/3/working/morph.top -o nvt0.tpr
+
+Setting the LD random seed to -187712966
+Generated 45 of the 45 non-bonded parameter combinations
+Generating 1-4 interactions: fudge = 0.5
+Generated 45 of the 45 1-4 parameter combinations
+Excluding 3 bonded neighbours molecule type 'Merged_Molecule'
+Excluding 3 bonded neighbours molecule type 'NA'
+Excluding 3 bonded neighbours molecule type 'CL'
+Excluding 3 bonded neighbours molecule type 'WAT'
+Velocities were taken from a Maxwell distribution at 300 K
+Removing all charge groups because cutoff-scheme=Verlet
+
+NOTE 1 [file morph.top, line 232]:
+  The bond in molecule-type Merged_Molecule between atoms 7 H and 13 H has
+  an estimated oscillational period of 8.0e-03 ps, which is less than 10
+  times the time step of 1.0e-03 ps.
+  Maybe you forgot to change the constraints mdp option.
+
+Number of degrees of freedom in T-Coupling group System is 12987.00
+Estimate for the relative computational load of the PME mesh part: 0.23
+
+There was 1 note
+
+GROMACS reminds you: "Nada e organico, e tudo programado" (Pitty)
+
+Analysing residue names:
+There are:     1      Other residues
+There are:    10        Ion residues
+There are:  2151      Water residues
+Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
+Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
+Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K
+Calculated rlist for 1x1 atom pair-list as 1.205 nm, buffer size 0.005 nm
+Set rlist, assuming 4x4 atom pair-list, to 1.200 nm, buffer size 0.000 nm
+Note that mdrun will redetermine rlist based on the actual pair-list setup
+Calculating fourier grid dimensions for X Y Z
+Using a fourier grid of 36x36x36, spacing 0.111 0.111 0.111
+This run will generate roughly 1 Mb of data
+                      :-) GROMACS - gmx mdrun, 2019.1 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
+    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
+ Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
+  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
+  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
+    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
+  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
+    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
+    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
+   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
+ Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2018, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx mdrun, version 2019.1
+Executable:   /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1/bin/gmx
+Data prefix:  /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1
+Working dir:  /tmp/tmphozbbmzv/job_working_directory/000/3/working/Lambda_0/NVT
+Command line:
+  gmx mdrun -deffnm nvt0
+
+Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log).
+The current CPU can measure timings more accurately than the code in
+gmx mdrun was configured to use. This might affect your simulation
+speed as accurate timings are needed for load-balancing.
+Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.
+Reading file nvt0.tpr, VERSION 2019.1 (single precision)
+Changing nstlist from 20 to 100, rlist from 1.2 to 1.2
+
+
+Using 1 MPI thread
+Using 4 OpenMP threads 
+
+starting mdrun 'BioSimSpace System'
+50 steps,      0.1 ps.
+
+Writing final coordinates.
+
+               Core t (s)   Wall t (s)        (%)
+       Time:        1.458        0.365      399.9
+                 (ns/day)    (hour/ns)
+Performance:       12.084        1.986
+
+GROMACS reminds you: "I Quit My Job Blowing Leaves" (Beck)
+
+Constant volume equilibration complete.
+Starting constant pressure equilibration...
+                      :-) GROMACS - gmx grompp, 2019.1 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
+    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
+ Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
+  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
+  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
+    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
+  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
+    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
+    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
+   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
+ Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2018, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx grompp, version 2019.1
+Executable:   /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1/bin/gmx
+Data prefix:  /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1
+Working dir:  /tmp/tmphozbbmzv/job_working_directory/000/3/working/Lambda_0/NPT
+Command line:
+  gmx grompp -f /tmp/tmphozbbmzv/job_working_directory/000/3/working/MDP/npt_0.mdp -c ../NVT/nvt0.gro -p /tmp/tmphozbbmzv/job_working_directory/000/3/working/morph.top -t ../NVT/nvt0.cpt -o npt0.tpr
+
+Setting the LD random seed to 2038796930
+Generated 45 of the 45 non-bonded parameter combinations
+Generating 1-4 interactions: fudge = 0.5
+Generated 45 of the 45 1-4 parameter combinations
+Excluding 3 bonded neighbours molecule type 'Merged_Molecule'
+Excluding 3 bonded neighbours molecule type 'NA'
+Excluding 3 bonded neighbours molecule type 'CL'
+Excluding 3 bonded neighbours molecule type 'WAT'
+Removing all charge groups because cutoff-scheme=Verlet
+
+NOTE 1 [file morph.top, line 232]:
+  The bond in molecule-type Merged_Molecule between atoms 7 H and 13 H has
+  an estimated oscillational period of 8.0e-03 ps, which is less than 10
+  times the time step of 1.0e-03 ps.
+  Maybe you forgot to change the constraints mdp option.
+
+Number of degrees of freedom in T-Coupling group System is 12987.00
+Reading Coordinates, Velocities and Box size from old trajectory
+Will read whole trajectory
+
Last frame         -1 time    0.050   
+Using frame at t = 0.05 ps
+Starting time for run is 0 ps
+Estimate for the relative computational load of the PME mesh part: 0.23
+
+There was 1 note
+
+GROMACS reminds you: "Act like Prometheus would" (Gogol Bordello)
+
+Analysing residue names:
+There are:     1      Other residues
+There are:    10        Ion residues
+There are:  2151      Water residues
+Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
+Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
+Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K
+Calculated rlist for 1x1 atom pair-list as 1.205 nm, buffer size 0.005 nm
+Set rlist, assuming 4x4 atom pair-list, to 1.200 nm, buffer size 0.000 nm
+Note that mdrun will redetermine rlist based on the actual pair-list setup
+Calculating fourier grid dimensions for X Y Z
+Using a fourier grid of 36x36x36, spacing 0.111 0.111 0.111
+This run will generate roughly 1 Mb of data
+                      :-) GROMACS - gmx mdrun, 2019.1 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
+    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
+ Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
+  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
+  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
+    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
+  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
+    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
+    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
+   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
+ Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2018, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx mdrun, version 2019.1
+Executable:   /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1/bin/gmx
+Data prefix:  /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1
+Working dir:  /tmp/tmphozbbmzv/job_working_directory/000/3/working/Lambda_0/NPT
+Command line:
+  gmx mdrun -deffnm npt0
+
+Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log).
+The current CPU can measure timings more accurately than the code in
+gmx mdrun was configured to use. This might affect your simulation
+speed as accurate timings are needed for load-balancing.
+Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.
+Reading file npt0.tpr, VERSION 2019.1 (single precision)
+Changing nstlist from 20 to 100, rlist from 1.2 to 1.2
+
+
+Using 1 MPI thread
+Using 4 OpenMP threads 
+
+starting mdrun 'BioSimSpace System'
+50 steps,      0.1 ps.
+
+Writing final coordinates.
+
+               Core t (s)   Wall t (s)        (%)
+       Time:        1.261        0.315      399.9
+                 (ns/day)    (hour/ns)
+Performance:       13.979        1.717
+
+GROMACS reminds you: "I Was Born to Have Adventure" (F. Zappa)
+
+Constant pressure equilibration complete.
+Starting production MD simulation...
+                      :-) GROMACS - gmx grompp, 2019.1 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
+    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
+ Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
+  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
+  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
+    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
+  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
+    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
+    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
+   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
+ Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2018, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx grompp, version 2019.1
+Executable:   /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1/bin/gmx
+Data prefix:  /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1
+Working dir:  /tmp/tmphozbbmzv/job_working_directory/000/3/working/Lambda_0/Production_MD
+Command line:
+  gmx grompp -f /tmp/tmphozbbmzv/job_working_directory/000/3/working/MDP/md_0.mdp -c ../NPT/npt0.gro -p /tmp/tmphozbbmzv/job_working_directory/000/3/working/morph.top -t ../NPT/npt0.cpt -o md0.tpr
+
+
+NOTE 1 [file /tmp/tmphozbbmzv/job_working_directory/000/3/working/MDP/md_0.mdp]:
+  With PME there is a minor soft core effect present at the cut-off,
+  proportional to (LJsigma/rcoulomb)^6. This could have a minor effect on
+  energy conservation, but usually other effects dominate. With a common
+  sigma value of 0.34 nm the fraction of the particle-particle potential at
+  the cut-off at lambda=0.5 is around 2.5e-04, while ewald-rtol is 1.0e-05.
+
+Setting the LD random seed to -1773803540
+Generated 45 of the 45 non-bonded parameter combinations
+Generating 1-4 interactions: fudge = 0.5
+Generated 45 of the 45 1-4 parameter combinations
+Excluding 3 bonded neighbours molecule type 'Merged_Molecule'
+Excluding 3 bonded neighbours molecule type 'NA'
+Excluding 3 bonded neighbours molecule type 'CL'
+Excluding 3 bonded neighbours molecule type 'WAT'
+Removing all charge groups because cutoff-scheme=Verlet
+
+NOTE 2 [file morph.top, line 232]:
+  The bond in molecule-type Merged_Molecule between atoms 7 H and 13 H has
+  an estimated oscillational period of 8.0e-03 ps, which is less than 10
+  times the time step of 1.0e-03 ps.
+  Maybe you forgot to change the constraints mdp option.
+
+Number of degrees of freedom in T-Coupling group System is 12987.00
+Reading Coordinates, Velocities and Box size from old trajectory
+Will read whole trajectory
+
Last frame         -1 time    0.050   
+Using frame at t = 0.05 ps
+Starting time for run is 0 ps
+Estimate for the relative computational load of the PME mesh part: 0.47
+
+There were 2 notes
+
+GROMACS reminds you: "God is a DJ" (Faithless)
+
+Analysing residue names:
+There are:     1      Other residues
+There are:    10        Ion residues
+There are:  2151      Water residues
+Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
+Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
+Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K
+Calculated rlist for 1x1 atom pair-list as 0.812 nm, buffer size 0.012 nm
+Set rlist, assuming 4x4 atom pair-list, to 0.800 nm, buffer size 0.000 nm
+Note that mdrun will redetermine rlist based on the actual pair-list setup
+Calculating fourier grid dimensions for X Y Z
+Using a fourier grid of 42x42x42, spacing 0.096 0.096 0.096
+This run will generate roughly 1 Mb of data
+                      :-) GROMACS - gmx mdrun, 2019.1 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
+    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
+ Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
+  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
+  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
+    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
+  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
+    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
+    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
+   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
+ Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2018, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx mdrun, version 2019.1
+Executable:   /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1/bin/gmx
+Data prefix:  /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1
+Working dir:  /tmp/tmphozbbmzv/job_working_directory/000/3/working/Lambda_0/Production_MD
+Command line:
+  gmx mdrun -deffnm md0
+
+Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log).
+The current CPU can measure timings more accurately than the code in
+gmx mdrun was configured to use. This might affect your simulation
+speed as accurate timings are needed for load-balancing.
+Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.
+Reading file md0.tpr, VERSION 2019.1 (single precision)
+Changing nstlist from 10 to 50, rlist from 0.8 to 0.86
+
+
+Using 1 MPI thread
+Using 4 OpenMP threads 
+
+starting mdrun 'BioSimSpace System'
+2000 steps,      2.0 ps.
+
+Writing final coordinates.
+
+               Core t (s)   Wall t (s)        (%)
+       Time:       27.033        6.758      400.0
+                 (ns/day)    (hour/ns)
+Performance:       25.581        0.938
+
+GROMACS reminds you: "Don't You Wish You Never Met Her, Dirty Blue Gene?" (Captain Beefheart)
+
+Production MD complete.
+Ending. Job completed for lambda = 0
+Starting minimization for lambda = 1...
+                      :-) GROMACS - gmx grompp, 2019.1 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
+    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
+ Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
+  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
+  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
+    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
+  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
+    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
+    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
+   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
+ Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2018, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx grompp, version 2019.1
+Executable:   /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1/bin/gmx
+Data prefix:  /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1
+Working dir:  /tmp/tmphozbbmzv/job_working_directory/000/3/working/Lambda_1/EM
+Command line:
+  gmx grompp -f /tmp/tmphozbbmzv/job_working_directory/000/3/working/MDP/em_steep_1.mdp -c /tmp/tmphozbbmzv/job_working_directory/000/3/working/morph.gro -p /tmp/tmphozbbmzv/job_working_directory/000/3/working/morph.top -o min1.tpr
+
+Setting the LD random seed to -1393309481
+Generated 45 of the 45 non-bonded parameter combinations
+Generating 1-4 interactions: fudge = 0.5
+Generated 45 of the 45 1-4 parameter combinations
+Excluding 3 bonded neighbours molecule type 'Merged_Molecule'
+Excluding 3 bonded neighbours molecule type 'NA'
+Excluding 3 bonded neighbours molecule type 'CL'
+Excluding 3 bonded neighbours molecule type 'WAT'
+Removing all charge groups because cutoff-scheme=Verlet
+Number of degrees of freedom in T-Coupling group rest is 12987.00
+Estimate for the relative computational load of the PME mesh part: 0.21
+
+GROMACS reminds you: "Scientists think they are born with logic; God forbid they should study this discipline with a history of more than two and a half millennia." (Roald Hoffmann)
+
+Analysing residue names:
+There are:     1      Other residues
+There are:    10        Ion residues
+There are:  2151      Water residues
+Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
+Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
+Calculating fourier grid dimensions for X Y Z
+Using a fourier grid of 36x36x36, spacing 0.111 0.111 0.111
+This run will generate roughly 1 Mb of data
+                      :-) GROMACS - gmx mdrun, 2019.1 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
+    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
+ Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
+  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
+  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
+    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
+  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
+    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
+    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
+   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
+ Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2018, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx mdrun, version 2019.1
+Executable:   /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1/bin/gmx
+Data prefix:  /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1
+Working dir:  /tmp/tmphozbbmzv/job_working_directory/000/3/working/Lambda_1/EM
+Command line:
+  gmx mdrun -deffnm min1
+
+Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log).
+The current CPU can measure timings more accurately than the code in
+gmx mdrun was configured to use. This might affect your simulation
+speed as accurate timings are needed for load-balancing.
+Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.
+Reading file min1.tpr, VERSION 2019.1 (single precision)
+
+Using 1 MPI thread
+Using 4 OpenMP threads 
+
+
+Steepest Descents:
+   Tolerance (Fmax)   =  1.00000e+02
+   Number of steps    =           10
+
+Energy minimization reached the maximum number of steps before the forces
+reached the requested precision Fmax < 100.
+
+writing lowest energy coordinates.
+
+Steepest Descents did not converge to Fmax < 100 in 11 steps.
+Potential Energy  = -8.3125391e+04
+Maximum force     =  2.1372287e+04 on atom 1
+Norm of force     =  5.1859150e+02
+
+GROMACS reminds you: "Der Ball ist rund, das Spiel dauert 90 minuten, alles andere ist Theorie" (Lola rennt)
+
+Starting constant volume equilibration...
+                      :-) GROMACS - gmx grompp, 2019.1 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
+    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
+ Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
+  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
+  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
+    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
+  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
+    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
+    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
+   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
+ Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2018, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx grompp, version 2019.1
+Executable:   /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1/bin/gmx
+Data prefix:  /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1
+Working dir:  /tmp/tmphozbbmzv/job_working_directory/000/3/working/Lambda_1/NVT
+Command line:
+  gmx grompp -f /tmp/tmphozbbmzv/job_working_directory/000/3/working/MDP/nvt_1.mdp -c ../EM/min1.gro -p /tmp/tmphozbbmzv/job_working_directory/000/3/working/morph.top -o nvt1.tpr
+
+Setting the LD random seed to -1631510067
+Generated 45 of the 45 non-bonded parameter combinations
+Generating 1-4 interactions: fudge = 0.5
+Generated 45 of the 45 1-4 parameter combinations
+Excluding 3 bonded neighbours molecule type 'Merged_Molecule'
+Excluding 3 bonded neighbours molecule type 'NA'
+Excluding 3 bonded neighbours molecule type 'CL'
+Excluding 3 bonded neighbours molecule type 'WAT'
+Velocities were taken from a Maxwell distribution at 300 K
+Removing all charge groups because cutoff-scheme=Verlet
+
+NOTE 1 [file morph.top, line 232]:
+  The bond in molecule-type Merged_Molecule between atoms 7 H and 13 H has
+  an estimated oscillational period of 8.0e-03 ps, which is less than 10
+  times the time step of 1.0e-03 ps.
+  Maybe you forgot to change the constraints mdp option.
+
+Number of degrees of freedom in T-Coupling group System is 12987.00
+Estimate for the relative computational load of the PME mesh part: 0.23
+
+There was 1 note
+
+GROMACS reminds you: "No great discovery was ever made without a bold guess." (Marie Curie)
+
+Analysing residue names:
+There are:     1      Other residues
+There are:    10        Ion residues
+There are:  2151      Water residues
+Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
+Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
+Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K
+Calculated rlist for 1x1 atom pair-list as 1.205 nm, buffer size 0.005 nm
+Set rlist, assuming 4x4 atom pair-list, to 1.200 nm, buffer size 0.000 nm
+Note that mdrun will redetermine rlist based on the actual pair-list setup
+Calculating fourier grid dimensions for X Y Z
+Using a fourier grid of 36x36x36, spacing 0.111 0.111 0.111
+This run will generate roughly 1 Mb of data
+                      :-) GROMACS - gmx mdrun, 2019.1 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
+    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
+ Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
+  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
+  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
+    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
+  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
+    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
+    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
+   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
+ Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2018, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx mdrun, version 2019.1
+Executable:   /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1/bin/gmx
+Data prefix:  /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1
+Working dir:  /tmp/tmphozbbmzv/job_working_directory/000/3/working/Lambda_1/NVT
+Command line:
+  gmx mdrun -deffnm nvt1
+
+Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log).
+The current CPU can measure timings more accurately than the code in
+gmx mdrun was configured to use. This might affect your simulation
+speed as accurate timings are needed for load-balancing.
+Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.
+Reading file nvt1.tpr, VERSION 2019.1 (single precision)
+Changing nstlist from 20 to 100, rlist from 1.2 to 1.2
+
+
+Using 1 MPI thread
+Using 4 OpenMP threads 
+
+starting mdrun 'BioSimSpace System'
+50 steps,      0.1 ps.
+
+Writing final coordinates.
+
+               Core t (s)   Wall t (s)        (%)
+       Time:        1.273        0.318      399.9
+                 (ns/day)    (hour/ns)
+Performance:       13.842        1.734
+
+GROMACS reminds you: "You're like them scientists on TV explaining black holes. More you talk, less I get" (Jess Walter)
+
+Constant volume equilibration complete.
+Starting constant pressure equilibration...
+                      :-) GROMACS - gmx grompp, 2019.1 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
+    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
+ Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
+  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
+  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
+    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
+  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
+    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
+    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
+   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
+ Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2018, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx grompp, version 2019.1
+Executable:   /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1/bin/gmx
+Data prefix:  /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1
+Working dir:  /tmp/tmphozbbmzv/job_working_directory/000/3/working/Lambda_1/NPT
+Command line:
+  gmx grompp -f /tmp/tmphozbbmzv/job_working_directory/000/3/working/MDP/npt_1.mdp -c ../NVT/nvt1.gro -p /tmp/tmphozbbmzv/job_working_directory/000/3/working/morph.top -t ../NVT/nvt1.cpt -o npt1.tpr
+
+Setting the LD random seed to -166230178
+Generated 45 of the 45 non-bonded parameter combinations
+Generating 1-4 interactions: fudge = 0.5
+Generated 45 of the 45 1-4 parameter combinations
+Excluding 3 bonded neighbours molecule type 'Merged_Molecule'
+Excluding 3 bonded neighbours molecule type 'NA'
+Excluding 3 bonded neighbours molecule type 'CL'
+Excluding 3 bonded neighbours molecule type 'WAT'
+Removing all charge groups because cutoff-scheme=Verlet
+
+NOTE 1 [file morph.top, line 232]:
+  The bond in molecule-type Merged_Molecule between atoms 7 H and 13 H has
+  an estimated oscillational period of 8.0e-03 ps, which is less than 10
+  times the time step of 1.0e-03 ps.
+  Maybe you forgot to change the constraints mdp option.
+
+Number of degrees of freedom in T-Coupling group System is 12987.00
+Reading Coordinates, Velocities and Box size from old trajectory
+Will read whole trajectory
+
Last frame         -1 time    0.050   
+Using frame at t = 0.05 ps
+Starting time for run is 0 ps
+Estimate for the relative computational load of the PME mesh part: 0.23
+
+There was 1 note
+
+GROMACS reminds you: "Keep Your Shoes and Socks On, People" (F. Zappa)
+
+Analysing residue names:
+There are:     1      Other residues
+There are:    10        Ion residues
+There are:  2151      Water residues
+Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
+Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
+Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K
+Calculated rlist for 1x1 atom pair-list as 1.205 nm, buffer size 0.005 nm
+Set rlist, assuming 4x4 atom pair-list, to 1.200 nm, buffer size 0.000 nm
+Note that mdrun will redetermine rlist based on the actual pair-list setup
+Calculating fourier grid dimensions for X Y Z
+Using a fourier grid of 36x36x36, spacing 0.111 0.111 0.111
+This run will generate roughly 1 Mb of data
+                      :-) GROMACS - gmx mdrun, 2019.1 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
+    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
+ Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
+  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
+  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
+    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
+  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
+    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
+    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
+   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
+ Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2018, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx mdrun, version 2019.1
+Executable:   /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1/bin/gmx
+Data prefix:  /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1
+Working dir:  /tmp/tmphozbbmzv/job_working_directory/000/3/working/Lambda_1/NPT
+Command line:
+  gmx mdrun -deffnm npt1
+
+Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log).
+The current CPU can measure timings more accurately than the code in
+gmx mdrun was configured to use. This might affect your simulation
+speed as accurate timings are needed for load-balancing.
+Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.
+Reading file npt1.tpr, VERSION 2019.1 (single precision)
+Changing nstlist from 20 to 100, rlist from 1.2 to 1.2
+
+
+Using 1 MPI thread
+Using 4 OpenMP threads 
+
+starting mdrun 'BioSimSpace System'
+50 steps,      0.1 ps.
+
+Writing final coordinates.
+
+               Core t (s)   Wall t (s)        (%)
+       Time:        1.310        0.328      399.9
+                 (ns/day)    (hour/ns)
+Performance:       13.448        1.785
+
+GROMACS reminds you: "Don't Follow Me Home" (Throwing Muses)
+
+Constant pressure equilibration complete.
+Starting production MD simulation...
+                      :-) GROMACS - gmx grompp, 2019.1 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
+    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
+ Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
+  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
+  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
+    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
+  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
+    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
+    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
+   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
+ Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2018, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx grompp, version 2019.1
+Executable:   /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1/bin/gmx
+Data prefix:  /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1
+Working dir:  /tmp/tmphozbbmzv/job_working_directory/000/3/working/Lambda_1/Production_MD
+Command line:
+  gmx grompp -f /tmp/tmphozbbmzv/job_working_directory/000/3/working/MDP/md_1.mdp -c ../NPT/npt1.gro -p /tmp/tmphozbbmzv/job_working_directory/000/3/working/morph.top -t ../NPT/npt1.cpt -o md1.tpr
+
+
+NOTE 1 [file /tmp/tmphozbbmzv/job_working_directory/000/3/working/MDP/md_1.mdp]:
+  With PME there is a minor soft core effect present at the cut-off,
+  proportional to (LJsigma/rcoulomb)^6. This could have a minor effect on
+  energy conservation, but usually other effects dominate. With a common
+  sigma value of 0.34 nm the fraction of the particle-particle potential at
+  the cut-off at lambda=0.5 is around 2.5e-04, while ewald-rtol is 1.0e-05.
+
+Setting the LD random seed to -651728442
+Generated 45 of the 45 non-bonded parameter combinations
+Generating 1-4 interactions: fudge = 0.5
+Generated 45 of the 45 1-4 parameter combinations
+Excluding 3 bonded neighbours molecule type 'Merged_Molecule'
+Excluding 3 bonded neighbours molecule type 'NA'
+Excluding 3 bonded neighbours molecule type 'CL'
+Excluding 3 bonded neighbours molecule type 'WAT'
+Removing all charge groups because cutoff-scheme=Verlet
+
+NOTE 2 [file morph.top, line 232]:
+  The bond in molecule-type Merged_Molecule between atoms 7 H and 13 H has
+  an estimated oscillational period of 8.0e-03 ps, which is less than 10
+  times the time step of 1.0e-03 ps.
+  Maybe you forgot to change the constraints mdp option.
+
+Number of degrees of freedom in T-Coupling group System is 12987.00
+Reading Coordinates, Velocities and Box size from old trajectory
+Will read whole trajectory
+
Last frame         -1 time    0.050   
+Using frame at t = 0.05 ps
+Starting time for run is 0 ps
+Estimate for the relative computational load of the PME mesh part: 0.47
+
+There were 2 notes
+
+GROMACS reminds you: "Beat On the Brat With a Baseball Bat" (The Ramones)
+
+Analysing residue names:
+There are:     1      Other residues
+There are:    10        Ion residues
+There are:  2151      Water residues
+Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
+Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
+Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K
+Calculated rlist for 1x1 atom pair-list as 0.812 nm, buffer size 0.012 nm
+Set rlist, assuming 4x4 atom pair-list, to 0.800 nm, buffer size 0.000 nm
+Note that mdrun will redetermine rlist based on the actual pair-list setup
+Calculating fourier grid dimensions for X Y Z
+Using a fourier grid of 42x42x42, spacing 0.096 0.096 0.096
+This run will generate roughly 1 Mb of data
+                      :-) GROMACS - gmx mdrun, 2019.1 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
+    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
+ Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
+  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
+  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
+    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
+  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
+    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
+    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
+   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
+ Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2018, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx mdrun, version 2019.1
+Executable:   /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1/bin/gmx
+Data prefix:  /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1
+Working dir:  /tmp/tmphozbbmzv/job_working_directory/000/3/working/Lambda_1/Production_MD
+Command line:
+  gmx mdrun -deffnm md1
+
+Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log).
+The current CPU can measure timings more accurately than the code in
+gmx mdrun was configured to use. This might affect your simulation
+speed as accurate timings are needed for load-balancing.
+Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.
+Reading file md1.tpr, VERSION 2019.1 (single precision)
+Changing nstlist from 10 to 50, rlist from 0.8 to 0.86
+
+
+Using 1 MPI thread
+Using 4 OpenMP threads 
+
+starting mdrun 'BioSimSpace System'
+2000 steps,      2.0 ps.
+
+Writing final coordinates.
+
+               Core t (s)   Wall t (s)        (%)
+       Time:       27.548        6.887      400.0
+                 (ns/day)    (hour/ns)
+Performance:       25.103        0.956
+
+GROMACS reminds you: "Nothing is more anarchic than power." (Pier Paolo Pasolini)
+
+Production MD complete.
+Ending. Job completed for lambda = 1
+Starting minimization for lambda = 2...
+                      :-) GROMACS - gmx grompp, 2019.1 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
+    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
+ Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
+  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
+  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
+    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
+  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
+    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
+    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
+   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
+ Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2018, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx grompp, version 2019.1
+Executable:   /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1/bin/gmx
+Data prefix:  /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1
+Working dir:  /tmp/tmphozbbmzv/job_working_directory/000/3/working/Lambda_2/EM
+Command line:
+  gmx grompp -f /tmp/tmphozbbmzv/job_working_directory/000/3/working/MDP/em_steep_2.mdp -c /tmp/tmphozbbmzv/job_working_directory/000/3/working/morph.gro -p /tmp/tmphozbbmzv/job_working_directory/000/3/working/morph.top -o min2.tpr
+
+Setting the LD random seed to 886887101
+Generated 45 of the 45 non-bonded parameter combinations
+Generating 1-4 interactions: fudge = 0.5
+Generated 45 of the 45 1-4 parameter combinations
+Excluding 3 bonded neighbours molecule type 'Merged_Molecule'
+Excluding 3 bonded neighbours molecule type 'NA'
+Excluding 3 bonded neighbours molecule type 'CL'
+Excluding 3 bonded neighbours molecule type 'WAT'
+Removing all charge groups because cutoff-scheme=Verlet
+Number of degrees of freedom in T-Coupling group rest is 12987.00
+Estimate for the relative computational load of the PME mesh part: 0.21
+
+GROMACS reminds you: "Sisters Have Always Fascinated Me" (Speech)
+
+Analysing residue names:
+There are:     1      Other residues
+There are:    10        Ion residues
+There are:  2151      Water residues
+Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
+Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
+Calculating fourier grid dimensions for X Y Z
+Using a fourier grid of 36x36x36, spacing 0.111 0.111 0.111
+This run will generate roughly 1 Mb of data
+                      :-) GROMACS - gmx mdrun, 2019.1 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
+    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
+ Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
+  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
+  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
+    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
+  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
+    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
+    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
+   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
+ Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2018, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx mdrun, version 2019.1
+Executable:   /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1/bin/gmx
+Data prefix:  /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1
+Working dir:  /tmp/tmphozbbmzv/job_working_directory/000/3/working/Lambda_2/EM
+Command line:
+  gmx mdrun -deffnm min2
+
+Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log).
+The current CPU can measure timings more accurately than the code in
+gmx mdrun was configured to use. This might affect your simulation
+speed as accurate timings are needed for load-balancing.
+Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.
+Reading file min2.tpr, VERSION 2019.1 (single precision)
+
+Using 1 MPI thread
+Using 4 OpenMP threads 
+
+
+Steepest Descents:
+   Tolerance (Fmax)   =  1.00000e+02
+   Number of steps    =           10
+
+Energy minimization reached the maximum number of steps before the forces
+reached the requested precision Fmax < 100.
+
+writing lowest energy coordinates.
+
+Steepest Descents did not converge to Fmax < 100 in 11 steps.
+Potential Energy  = -8.3125391e+04
+Maximum force     =  2.1372287e+04 on atom 1
+Norm of force     =  5.1859150e+02
+
+GROMACS reminds you: "The Candlelight Was Just Right" (Beastie Boys)
+
+Starting constant volume equilibration...
+                      :-) GROMACS - gmx grompp, 2019.1 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
+    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
+ Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
+  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
+  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
+    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
+  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
+    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
+    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
+   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
+ Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2018, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx grompp, version 2019.1
+Executable:   /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1/bin/gmx
+Data prefix:  /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1
+Working dir:  /tmp/tmphozbbmzv/job_working_directory/000/3/working/Lambda_2/NVT
+Command line:
+  gmx grompp -f /tmp/tmphozbbmzv/job_working_directory/000/3/working/MDP/nvt_2.mdp -c ../EM/min2.gro -p /tmp/tmphozbbmzv/job_working_directory/000/3/working/morph.top -o nvt2.tpr
+
+Setting the LD random seed to -902054215
+Generated 45 of the 45 non-bonded parameter combinations
+Generating 1-4 interactions: fudge = 0.5
+Generated 45 of the 45 1-4 parameter combinations
+Excluding 3 bonded neighbours molecule type 'Merged_Molecule'
+Excluding 3 bonded neighbours molecule type 'NA'
+Excluding 3 bonded neighbours molecule type 'CL'
+Excluding 3 bonded neighbours molecule type 'WAT'
+Velocities were taken from a Maxwell distribution at 300 K
+Removing all charge groups because cutoff-scheme=Verlet
+
+NOTE 1 [file morph.top, line 232]:
+  The bond in molecule-type Merged_Molecule between atoms 7 H and 13 H has
+  an estimated oscillational period of 8.0e-03 ps, which is less than 10
+  times the time step of 1.0e-03 ps.
+  Maybe you forgot to change the constraints mdp option.
+
+Number of degrees of freedom in T-Coupling group System is 12987.00
+Estimate for the relative computational load of the PME mesh part: 0.23
+
+There was 1 note
+
+GROMACS reminds you: "I spent a lot of money on booze, birds and fast cars. The rest I just squandered." (George Best)
+
+Analysing residue names:
+There are:     1      Other residues
+There are:    10        Ion residues
+There are:  2151      Water residues
+Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
+Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
+Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K
+Calculated rlist for 1x1 atom pair-list as 1.205 nm, buffer size 0.005 nm
+Set rlist, assuming 4x4 atom pair-list, to 1.200 nm, buffer size 0.000 nm
+Note that mdrun will redetermine rlist based on the actual pair-list setup
+Calculating fourier grid dimensions for X Y Z
+Using a fourier grid of 36x36x36, spacing 0.111 0.111 0.111
+This run will generate roughly 1 Mb of data
+                      :-) GROMACS - gmx mdrun, 2019.1 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
+    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
+ Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
+  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
+  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
+    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
+  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
+    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
+    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
+   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
+ Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2018, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx mdrun, version 2019.1
+Executable:   /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1/bin/gmx
+Data prefix:  /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1
+Working dir:  /tmp/tmphozbbmzv/job_working_directory/000/3/working/Lambda_2/NVT
+Command line:
+  gmx mdrun -deffnm nvt2
+
+Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log).
+The current CPU can measure timings more accurately than the code in
+gmx mdrun was configured to use. This might affect your simulation
+speed as accurate timings are needed for load-balancing.
+Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.
+Reading file nvt2.tpr, VERSION 2019.1 (single precision)
+Changing nstlist from 20 to 100, rlist from 1.2 to 1.2
+
+
+Using 1 MPI thread
+Using 4 OpenMP threads 
+
+starting mdrun 'BioSimSpace System'
+50 steps,      0.1 ps.
+
+Writing final coordinates.
+
+               Core t (s)   Wall t (s)        (%)
+       Time:        1.308        0.327      399.9
+                 (ns/day)    (hour/ns)
+Performance:       13.471        1.782
+
+GROMACS reminds you: "What if you're wrong about the great Ju Ju at the bottom of the sea?" (Richard Dawkins)
+
+Constant volume equilibration complete.
+Starting constant pressure equilibration...
+                      :-) GROMACS - gmx grompp, 2019.1 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
+    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
+ Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
+  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
+  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
+    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
+  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
+    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
+    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
+   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
+ Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2018, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx grompp, version 2019.1
+Executable:   /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1/bin/gmx
+Data prefix:  /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1
+Working dir:  /tmp/tmphozbbmzv/job_working_directory/000/3/working/Lambda_2/NPT
+Command line:
+  gmx grompp -f /tmp/tmphozbbmzv/job_working_directory/000/3/working/MDP/npt_2.mdp -c ../NVT/nvt2.gro -p /tmp/tmphozbbmzv/job_working_directory/000/3/working/morph.top -t ../NVT/nvt2.cpt -o npt2.tpr
+
+Setting the LD random seed to -652502066
+Generated 45 of the 45 non-bonded parameter combinations
+Generating 1-4 interactions: fudge = 0.5
+Generated 45 of the 45 1-4 parameter combinations
+Excluding 3 bonded neighbours molecule type 'Merged_Molecule'
+Excluding 3 bonded neighbours molecule type 'NA'
+Excluding 3 bonded neighbours molecule type 'CL'
+Excluding 3 bonded neighbours molecule type 'WAT'
+Removing all charge groups because cutoff-scheme=Verlet
+
+NOTE 1 [file morph.top, line 232]:
+  The bond in molecule-type Merged_Molecule between atoms 7 H and 13 H has
+  an estimated oscillational period of 8.0e-03 ps, which is less than 10
+  times the time step of 1.0e-03 ps.
+  Maybe you forgot to change the constraints mdp option.
+
+Number of degrees of freedom in T-Coupling group System is 12987.00
+Reading Coordinates, Velocities and Box size from old trajectory
+Will read whole trajectory
+
Last frame         -1 time    0.050   
+Using frame at t = 0.05 ps
+Starting time for run is 0 ps
+Estimate for the relative computational load of the PME mesh part: 0.23
+
+There was 1 note
+
+GROMACS reminds you: "When doing HPC, don't communica" (Jim Demmel)
+
+Analysing residue names:
+There are:     1      Other residues
+There are:    10        Ion residues
+There are:  2151      Water residues
+Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
+Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
+Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K
+Calculated rlist for 1x1 atom pair-list as 1.205 nm, buffer size 0.005 nm
+Set rlist, assuming 4x4 atom pair-list, to 1.200 nm, buffer size 0.000 nm
+Note that mdrun will redetermine rlist based on the actual pair-list setup
+Calculating fourier grid dimensions for X Y Z
+Using a fourier grid of 36x36x36, spacing 0.111 0.111 0.111
+This run will generate roughly 1 Mb of data
+                      :-) GROMACS - gmx mdrun, 2019.1 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
+    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
+ Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
+  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
+  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
+    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
+  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
+    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
+    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
+   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
+ Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2018, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx mdrun, version 2019.1
+Executable:   /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1/bin/gmx
+Data prefix:  /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1
+Working dir:  /tmp/tmphozbbmzv/job_working_directory/000/3/working/Lambda_2/NPT
+Command line:
+  gmx mdrun -deffnm npt2
+
+Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log).
+The current CPU can measure timings more accurately than the code in
+gmx mdrun was configured to use. This might affect your simulation
+speed as accurate timings are needed for load-balancing.
+Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.
+Reading file npt2.tpr, VERSION 2019.1 (single precision)
+Changing nstlist from 20 to 100, rlist from 1.2 to 1.2
+
+
+Using 1 MPI thread
+Using 4 OpenMP threads 
+
+starting mdrun 'BioSimSpace System'
+50 steps,      0.1 ps.
+
+Writing final coordinates.
+
+               Core t (s)   Wall t (s)        (%)
+       Time:        1.290        0.323      399.9
+                 (ns/day)    (hour/ns)
+Performance:       13.659        1.757
+
+GROMACS reminds you: "People are DNA's way of making more DNA." (Edward O. Wilson)
+
+Constant pressure equilibration complete.
+Starting production MD simulation...
+                      :-) GROMACS - gmx grompp, 2019.1 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
+    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
+ Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
+  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
+  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
+    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
+  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
+    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
+    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
+   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
+ Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2018, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx grompp, version 2019.1
+Executable:   /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1/bin/gmx
+Data prefix:  /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1
+Working dir:  /tmp/tmphozbbmzv/job_working_directory/000/3/working/Lambda_2/Production_MD
+Command line:
+  gmx grompp -f /tmp/tmphozbbmzv/job_working_directory/000/3/working/MDP/md_2.mdp -c ../NPT/npt2.gro -p /tmp/tmphozbbmzv/job_working_directory/000/3/working/morph.top -t ../NPT/npt2.cpt -o md2.tpr
+
+
+NOTE 1 [file /tmp/tmphozbbmzv/job_working_directory/000/3/working/MDP/md_2.mdp]:
+  With PME there is a minor soft core effect present at the cut-off,
+  proportional to (LJsigma/rcoulomb)^6. This could have a minor effect on
+  energy conservation, but usually other effects dominate. With a common
+  sigma value of 0.34 nm the fraction of the particle-particle potential at
+  the cut-off at lambda=0.5 is around 2.5e-04, while ewald-rtol is 1.0e-05.
+
+Setting the LD random seed to 551042888
+Generated 45 of the 45 non-bonded parameter combinations
+Generating 1-4 interactions: fudge = 0.5
+Generated 45 of the 45 1-4 parameter combinations
+Excluding 3 bonded neighbours molecule type 'Merged_Molecule'
+Excluding 3 bonded neighbours molecule type 'NA'
+Excluding 3 bonded neighbours molecule type 'CL'
+Excluding 3 bonded neighbours molecule type 'WAT'
+Removing all charge groups because cutoff-scheme=Verlet
+
+NOTE 2 [file morph.top, line 232]:
+  The bond in molecule-type Merged_Molecule between atoms 7 H and 13 H has
+  an estimated oscillational period of 8.0e-03 ps, which is less than 10
+  times the time step of 1.0e-03 ps.
+  Maybe you forgot to change the constraints mdp option.
+
+Number of degrees of freedom in T-Coupling group System is 12987.00
+Reading Coordinates, Velocities and Box size from old trajectory
+Will read whole trajectory
+
Last frame         -1 time    0.050   
+Using frame at t = 0.05 ps
+Starting time for run is 0 ps
+Estimate for the relative computational load of the PME mesh part: 0.47
+
+There were 2 notes
+
+GROMACS reminds you: "Wedged as we are between two eternities of idleness, there is no excuse for being idle now" (Anthony Burgess)
+
+Analysing residue names:
+There are:     1      Other residues
+There are:    10        Ion residues
+There are:  2151      Water residues
+Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
+Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
+Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K
+Calculated rlist for 1x1 atom pair-list as 0.812 nm, buffer size 0.012 nm
+Set rlist, assuming 4x4 atom pair-list, to 0.800 nm, buffer size 0.000 nm
+Note that mdrun will redetermine rlist based on the actual pair-list setup
+Calculating fourier grid dimensions for X Y Z
+Using a fourier grid of 42x42x42, spacing 0.096 0.096 0.096
+This run will generate roughly 1 Mb of data
+                      :-) GROMACS - gmx mdrun, 2019.1 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
+    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
+ Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
+  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
+  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
+    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
+  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
+    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
+    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
+   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
+ Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2018, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx mdrun, version 2019.1
+Executable:   /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1/bin/gmx
+Data prefix:  /home/people/tsenapathi/miniconda3/envs/__gromacs@2019.1
+Working dir:  /tmp/tmphozbbmzv/job_working_directory/000/3/working/Lambda_2/Production_MD
+Command line:
+  gmx mdrun -deffnm md2
+
+Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log).
+The current CPU can measure timings more accurately than the code in
+gmx mdrun was configured to use. This might affect your simulation
+speed as accurate timings are needed for load-balancing.
+Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.
+Reading file md2.tpr, VERSION 2019.1 (single precision)
+Changing nstlist from 10 to 50, rlist from 0.8 to 0.86
+
+
+Using 1 MPI thread
+Using 4 OpenMP threads 
+
+starting mdrun 'BioSimSpace System'
+2000 steps,      2.0 ps.
+
+step 2: One or more water molecules can not be settled.
+Check for bad contacts and/or reduce the timestep if appropriate.
+Wrote pdb files with previous and current coordinates
+
+WARNING: Listed nonbonded interaction between particles 6 and 15
+at distance 47.750 which is larger than the table limit 1.860 nm.
+
+This is likely either a 1,4 interaction, or a listed interaction inside
+a smaller molecule you are decoupling during a free energy calculation.
+Since interactions at distances beyond the table cannot be computed,
+they are skipped until they are inside the table limit again. You will
+only see this message once, even if it occurs for several interactions.
+
+IMPORTANT: This should not happen in a stable simulation, so there is
+probably something wrong with your system. Only change the table-extension
+distance in the mdp file if you are really sure that is the reason.
+
+
+
+WARNING: Listed nonbonded interaction between particles 2 and 15
+at distance 47.627 which is larger than the table limit 1.860 nm.
+
+This is likely either a 1,4 interaction, or a listed interaction inside
+a smaller molecule you are decoupling during a free energy calculation.
+Since interactions at distances beyond the table cannot be computed,
+they are skipped until they are inside the table limit again. You will
+only see this message once, even if it occurs for several interactions.
+
+IMPORTANT: This should not happen in a stable simulation, so there is
+probably something wrong with your system. Only change the table-extension
+distance in the mdp file if you are really sure that is the reason.
+
+
+/scratch2/tsenapathi/Projects/BRIDGE/galaxy-tools-compchem/tools/free_energy/alchemical_run/gmx_fep.sh: line 104: 13890 Segmentation fault      gmx mdrun -deffnm md$LAMBDA
+Production MD complete.
+Ending. Job completed for lambda = 2
Binary file alchemical_run/test-data/TI_FEP_data_output.tar has changed
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/alchemical_run/test-data/morph.gro	Mon Nov 18 09:52:20 2019 -0500
@@ -0,0 +1,6484 @@
+GROningen MAchine for Chemical Simulation
+ 6481
+    1LIG      C    1   1.955   1.939   2.023
+    1LIG     C1    2   1.997   1.913   1.895
+    1LIG     C2    3   2.091   1.992   1.835
+    1LIG     C3    4   2.141   2.098   1.902
+    1LIG     C4    5   2.099   2.126   2.030
+    1LIG     C5    6   2.007   2.044   2.092
+    1LIG      H    7   1.881   1.875   2.069
+    1LIG     H1    8   1.955   1.829   1.841
+    1LIG     H2    9   2.124   1.970   1.734
+    1LIG     H3   10   2.215   2.162   1.854
+    1LIG     H4   11   2.140   2.211   2.084
+    1LIG     H5   12   1.975   2.064   2.193
+    1LIG      H   13   1.838   1.789   2.010
+    1LIG     H1   14   1.921   1.817   2.156
+    1LIG     H2   15   1.786   1.927   2.095
+    1LIG     H7   16   2.022   2.150   2.248
+    1LIG     H8   17   1.868   2.096   2.200
+    1LIG     H9   18   1.999   1.983   2.266
+    2NA      NA   19   0.461   1.266   1.727
+    3NA      NA   20   0.225   2.137   2.858
+    4NA      NA   21   1.400   3.831   0.426
+    5NA      NA   22   0.614   3.846   1.979
+    6NA      NA   23   2.064   2.147   3.360
+    7CL      CL   24   1.730   0.934   1.517
+    8CL      CL   25   0.594   0.745   2.514
+    9CL      CL   26   0.473   4.224   3.915
+   10CL      CL   27   2.721   1.374   0.016
+   11CL      CL   28   2.244   0.700   2.342
+   12WAT      O   29   0.230   0.628   0.113
+   12WAT     H1   30   0.137   0.626   0.150
+   12WAT     H2   31   0.231   0.589   0.021
+   13WAT      O   32   0.225   0.275   0.996
+   13WAT     H1   33   0.260   0.258   1.088
+   13WAT     H2   34   0.137   0.230   0.984
+   14WAT      O   35   0.019   0.368   0.647
+   14WAT     H1   36  -0.063   0.411   0.686
+   14WAT     H2   37  -0.009   0.295   0.584
+   15WAT      O   38   0.569   1.275   1.165
+   15WAT     H1   39   0.476   1.268   1.128
+   15WAT     H2   40   0.580   1.364   1.209
+   16WAT      O   41   1.555   1.511   0.703
+   16WAT     H1   42   1.498   1.495   0.784
+   16WAT     H2   43   1.496   1.521   0.623
+   17WAT      O   44   1.135   0.703   0.717
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+ 1937WAT     H1 5805   2.320   3.789   0.570
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+   4.00000   4.00000   4.00000
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/alchemical_run/test-data/morph.top	Mon Nov 18 09:52:20 2019 -0500
@@ -0,0 +1,232 @@
+; Gromacs Topology File written by Sire
+; File written 05/01/19  13:21:14
+[ defaults ]
+; nbfunc      comb-rule       gen-pairs      fudgeLJ     fudgeQQ
+  1           2               yes            0.5         0.833333
+
+[ atomtypes ]
+; name      at.num        mass      charge   ptype       sigma     epsilon
+   Cl-          17   35.453000    0.000000       A    0.447766    0.148913
+    HW           1    1.007940    0.000000       A    0.000000    0.000000
+   Na+          11   22.989770    0.000000       A    0.243928    0.365846
+    OW           8   15.999400    0.000000       A    0.315075    0.635968
+    c3           6   12.010700    0.000000       A    0.339771    0.451035
+    ca           6   12.010700    0.000000       A    0.331521    0.413379
+    ha           1    1.007940    0.000000       A    0.262548    0.067362
+    hc           1    1.007940    0.000000       A    0.260018    0.087027
+ hc_du           0    0.000000    0.000000       A    0.000000    0.000000
+
+[ moleculetype ]
+; name  nrexcl
+CL  3
+
+[ atoms ]
+;   nr   type  resnr residue  atom   cgnr     charge         mass
+     1    Cl-      1      CL    CL      1  -1.000000    35.450000
+
+
+[ moleculetype ]
+; name  nrexcl
+Merged_Molecule  3
+
+[ atoms ]
+;   nr   type0  resnr residue  atom   cgnr    charge0        mass0   type1    charge1        mass1
+     1      ca      1     LIG     C      1  -0.130000    12.010000      ca  -0.075744    12.010000
+     2      ca      1     LIG    C1      2  -0.130000    12.010000      ca  -0.129444    12.010000
+     3      ca      1     LIG    C2      3  -0.130000    12.010000      ca  -0.131444    12.010000
+     4      ca      1     LIG    C3      4  -0.130000    12.010000      ca  -0.131444    12.010000
+     5      ca      1     LIG    C4      5  -0.130000    12.010000      ca  -0.129444    12.010000
+     6      ca      1     LIG    C5      6  -0.130000    12.010000      ca  -0.075744    12.010000
+     7      ha      1     LIG     H      7   0.130000     1.008000      c3  -0.053744    12.010000
+     8      ha      1     LIG    H1      8   0.130000     1.008000      ha   0.129056     1.008000
+     9      ha      1     LIG    H2      9   0.130000     1.008000      ha   0.130056     1.008000
+    10      ha      1     LIG    H3     10   0.130000     1.008000      ha   0.130056     1.008000
+    11      ha      1     LIG    H4     11   0.130000     1.008000      ha   0.129056     1.008000
+    12      ha      1     LIG    H5     12   0.130000     1.008000      c3  -0.053744    12.010000
+    13   hc_du      1     LIG     H     13   0.000000     1.008000      hc   0.043756     1.008000
+    14   hc_du      1     LIG    H1     14   0.000000     1.008000      hc   0.043756     1.008000
+    15   hc_du      1     LIG    H2     15   0.000000     1.008000      hc   0.043756     1.008000
+    16   hc_du      1     LIG    H7     16   0.000000     1.008000      hc   0.043756     1.008000
+    17   hc_du      1     LIG    H8     17   0.000000     1.008000      hc   0.043756     1.008000
+    18   hc_du      1     LIG    H9     18   0.000000     1.008000      hc   0.043756     1.008000
+
+[ bonds ]
+;   ai     aj  funct  parameters
+     1      2      1  0.1398  316812  0.1398  316812
+     1      6      1  0.1398  316812  0.1398  316812
+     1      7      1  0.1086  331122  0.1516  209451
+     2      3      1  0.1398  316812  0.1398  316812
+     2      8      1  0.1086  331122  0.1086  331122
+     3      4      1  0.1398  316812  0.1398  316812
+     3      9      1  0.1086  331122  0.1086  331122
+     4      5      1  0.1398  316812  0.1398  316812
+     4     10      1  0.1086  331122  0.1086  331122
+     5      6      1  0.1398  316812  0.1398  316812
+     5     11      1  0.1086  331122  0.1086  331122
+     6     12      1  0.1086  331122  0.1516  209451
+     7     13      1  0.1097  314553  0.1097  314553
+     7     14      1  0.1097  314553  0.1097  314553
+     7     15      1  0.1097  314553  0.1097  314553
+    12     16      1  0.1097  314553  0.1097  314553
+    12     17      1  0.1097  314553  0.1097  314553
+    12     18      1  0.1097  314553  0.1097  314553
+
+[ pairs ]
+;   ai     aj funct 
+     1      4     1
+     1      9     1
+     1     11     1
+     1     16     1
+     1     17     1
+     1     18     1
+     2      5     1
+     2     10     1
+     2     12     1
+     2     13     1
+     2     14     1
+     2     15     1
+     3      6     1
+     3      7     1
+     3     11     1
+     4      8     1
+     4     12     1
+     5      7     1
+     5      9     1
+     5     16     1
+     5     17     1
+     5     18     1
+     6      8     1
+     6     10     1
+     6     13     1
+     6     14     1
+     6     15     1
+     7      8     1
+     7     12     1
+     8      9     1
+     9     10     1
+    10     11     1
+    11     12     1
+
+[ angles ]
+;   ai     aj     ak   funct   parameters
+     1      2      3       1   120.02  575.718  120.02  575.718
+     1      2      8       1   119.88  407.522  119.88  407.522
+     1      6      5       1   120.02  575.718  120.02  575.718
+     1      6     12       1   119.88  407.522  120.77  548.941
+     1      7     13       1   110.47  395.806  110.47  395.806
+     1      7     14       1   110.47  395.806  110.47  395.806
+     1      7     15       1   110.47  395.806  110.47  395.806
+     2      1      6       1   120.02  575.718  120.02  575.718
+     2      1      7       1   119.88  407.522  120.77  548.941
+     2      3      4       1   120.02  575.718  120.02  575.718
+     2      3      9       1   119.88  407.522  119.88  407.522
+     3      2      8       1   119.88  407.522  119.88  407.522
+     3      4      5       1   120.02  575.718  120.02  575.718
+     3      4     10       1   119.88  407.522  119.88  407.522
+     4      3      9       1   119.88  407.522  119.88  407.522
+     4      5      6       1   120.02  575.718  120.02  575.718
+     4      5     11       1   119.88  407.522  119.88  407.522
+     5      4     10       1   119.88  407.522  119.88  407.522
+     5      6     12       1   119.88  407.522  120.77  548.941
+     6      1      7       1   119.88  407.522  120.77  548.941
+     6      5     11       1   119.88  407.522  119.88  407.522
+     6     12     16       1   110.47  395.806  110.47  395.806
+     6     12     17       1   110.47  395.806  110.47  395.806
+     6     12     18       1   110.47  395.806  110.47  395.806
+    13      7     14       1   107.58  326.352  107.58  326.352
+    13      7     15       1   107.58  326.352  107.58  326.352
+    14      7     15       1   107.58  326.352  107.58  326.352
+    16     12     17       1   107.58  326.352  107.58  326.352
+    16     12     18       1   107.58  326.352  107.58  326.352
+    17     12     18       1   107.58  326.352  107.58  326.352
+
+[ dihedrals ]
+;   ai     aj     ak     al  funct  parameters
+     1      2      3      4      1  180  15.167  2  180  15.167  2
+     1      2      3      9      1  180  15.167  2  180  15.167  2
+     1      3      2      8      4  180  4.6024  2  180  4.6024  2
+     1      5      6     12      4  180  4.6024  2  0  0  2
+     1      6      5      4      1  180  15.167  2  180  15.167  2
+     1      6      5     11      1  180  15.167  2  180  15.167  2
+     1      6     12     16      1  0  0  0  0  0  0
+     1      6     12     17      1  0  0  0  0  0  0
+     1      6     12     18      1  0  0  0  0  0  0
+     2      1      6      5      1  180  15.167  2  180  15.167  2
+     2      1      6     12      1  180  15.167  2  180  15.167  2
+     2      1      7     13      1  0  0  0  0  0  0
+     2      1      7     14      1  0  0  0  0  0  0
+     2      1      7     15      1  0  0  0  0  0  0
+     2      3      4      5      1  180  15.167  2  180  15.167  2
+     2      3      4     10      1  180  15.167  2  180  15.167  2
+     2      4      3      9      4  180  4.6024  2  180  4.6024  2
+     2      6      1      7      4  180  4.6024  2  180  4.6024  2
+     3      2      1      6      1  180  15.167  2  180  15.167  2
+     3      2      1      7      1  180  15.167  2  180  15.167  2
+     3      4      5      6      1  180  15.167  2  180  15.167  2
+     3      4      5     11      1  180  15.167  2  180  15.167  2
+     3      5      4     10      4  180  4.6024  2  180  4.6024  2
+     4      3      2      8      1  180  15.167  2  180  15.167  2
+     4      5      6     12      1  180  15.167  2  180  15.167  2
+     4      6      5     11      4  180  4.6024  2  180  4.6024  2
+     5      4      3      9      1  180  15.167  2  180  15.167  2
+     5      6      1      7      1  180  15.167  2  180  15.167  2
+     5      6      1     12      4  0  0  2  180  4.6024  2
+     5      6     12     16      1  0  0  0  0  0  0
+     5      6     12     17      1  0  0  0  0  0  0
+     5      6     12     18      1  0  0  0  0  0  0
+     6      1      2      8      1  180  15.167  2  180  15.167  2
+     6      1      7     13      1  0  0  0  0  0  0
+     6      1      7     14      1  0  0  0  0  0  0
+     6      1      7     15      1  0  0  0  0  0  0
+     6      5      4     10      1  180  15.167  2  180  15.167  2
+     7      1      2      8      1  180  15.167  2  180  15.167  2
+     7      1      6     12      1  180  15.167  2  180  15.167  2
+     8      2      3      9      1  180  15.167  2  180  15.167  2
+     9      3      4     10      1  180  15.167  2  180  15.167  2
+    10      4      5     11      1  180  15.167  2  180  15.167  2
+    11      5      6     12      1  180  15.167  2  180  15.167  2
+
+
+[ moleculetype ]
+; name  nrexcl
+NA  3
+
+[ atoms ]
+;   nr   type  resnr residue  atom   cgnr     charge         mass
+     1    Na+      1      NA    NA      1   1.000000    22.990000
+
+
+[ moleculetype ]
+; name  nrexcl
+WAT  3
+
+[ atoms ]
+;   nr   type  resnr residue  atom   cgnr     charge         mass
+     1     OW      1     WAT     O      1  -0.834000    16.000000
+     2     HW      1     WAT    H1      2   0.417000     1.008000
+     3     HW      1     WAT    H2      3   0.417000     1.008000
+
+#ifdef FLEXIBLE
+#else
+
+[ settles ]
+; OW    funct   doh dhh
+1       1       0.09572 0.15136
+
+[ exclusions ]
+1   2   3
+2   1   3
+3   1   2
+
+#endif
+
+[ system ]
+BioSimSpace System
+
+[ molecules ]
+;molecule name    nr.
+Merged_Molecule      1
+            NA      5
+            CL      5
+           WAT   2151
+