changeset 15:b3ce2a978520 draft default tip

planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
author chemteam
date Tue, 12 Jul 2022 12:51:55 +0000
parents 593c63b5aff8
children
files test-data/check_compare_energy.txt test-data/check_compare_topology.txt test-data/check_compare_traj.txt test-data/check_info_energy.txt test-data/check_info_index.txt test-data/check_info_structure.txt test-data/check_info_traj.txt test-data/npt2.tpr
diffstat 8 files changed, 1161 insertions(+), 0 deletions(-) [+]
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/check_compare_energy.txt	Tue Jul 12 12:51:55 2022 +0000
@@ -0,0 +1,199 @@
+                 :-) GROMACS - gmx check, 2022-conda_forge (-:
+
+Executable:   /usr/local/bin.AVX2_256/gmx
+Data prefix:  /usr/local
+Working dir:  /tmp/tmpgswi37e1/job_working_directory/000/7/working
+Command line:
+  gmx check -e ./ener1.edr -e2 ./ener2.edr -tol 0.1 -abstol 0.1 -lastener Pressure
+
+Opened ./ener1.edr as single precision energy file
+Opened ./ener2.edr as single precision energy file
+
+Reading energy frame      0 time    0.000         
+Reading energy frame      0 time    0.000         
+Reading energy frame      1 time    1.000         
+Reading energy frame      1 time    0.100         
+Reading energy frame      2 time    2.000         
+Reading energy frame      2 time    0.200         
+Reading energy frame      3 time    3.000         
+Reading energy frame      3 time    0.300         
+Reading energy frame      4 time    4.000         
+Reading energy frame      4 time    0.400         comparing energy file ./ener1.edr and ./ener2.edr
+
+There are 31 and 50 terms in the energy files
+
+enm[0] (Bond - -)
+enm[30] (T-rest - -)
+enm[6] (- - Disper. corr.)
+enm[10] (- - Kinetic En.)
+enm[11] (- - Total Energy)
+enm[12] (- - Conserved En.)
+enm[13] (- - Temperature)
+enm[14] (- - Pres. DC)
+enm[16] (- - Constr. rmsd)
+enm[17] (- - Box-X)
+enm[18] (- - Box-Y)
+enm[19] (- - Box-Z)
+enm[20] (- - Volume)
+enm[21] (- - Density)
+enm[22] (- - pV)
+enm[23] (- - Enthalpy)
+enm[43] (- - Box-Vel-XX)
+enm[44] (- - Box-Vel-YY)
+enm[45] (- - Box-Vel-ZZ)
+enm[46] (- - T-Protein)
+enm[47] (- - T-non-Protein)
+enm[48] (- - Lamb-Protein)
+enm[49] (- - Lamb-non-Protein)
+There are 11 terms to compare in the energy files
+
+Angle            step   0:       659.741,  step   0:       174.95
+Proper Dih.      step   0:       93.8665,  step   0:      8.40722
+Ryckaert-Bell.   step   0:        69.404,  step   0:      91.4765
+Coulomb-14       step   0:       52.8221,  step   0:      135.375
+LJ (SR)          step   0:      -13.3421,  step   0:     -8.41078
+Coulomb (SR)     step   0:      -1790.86,  step   0:      -2038.4
+Coul. recip.     step   0:       959.265,  step   0:      615.944
+Potential        step   0:       618.021,  step   0:     -875.856
+Pressure         step   0:       901.187,  step   0:      149.004
+Vir-XX           step   0:      -2075.14,  step   0:     -98.9118
+t (1.000000e+00 - 1.000000e-01)
+step (1 - 50)
+Angle            step   1:       536.268,  step   1:      188.647
+Proper Dih.      step   1:          88.2,  step   1:       17.982
+Ryckaert-Bell.   step   1:       67.8373,  step   1:      95.8567
+Coulomb-14       step   1:       49.6531,  step   1:      108.883
+LJ (SR)          step   1:      -11.6246,  step   1:      9.77759
+Coulomb (SR)     step   1:      -1784.23,  step   1:     -2034.55
+Coul. recip.     step   1:        951.94,  step   1:      546.933
+Potential        step   1:       230.009,  step   1:     -937.817
+Pressure         step   1:       893.094,  step   1:      60.2446
+Vir-XX           step   1:      -1778.72,  step   1:      128.956
+t (2.000000e+00 - 2.000000e-01)
+step (2 - 100)
+Angle            step   2:       424.105,  step   2:      176.128
+Proper Dih.      step   2:       81.0497,  step   2:      13.4277
+Ryckaert-Bell.   step   2:       66.1758,  step   2:      112.768
+Coulomb-14       step   2:       47.7305,  step   2:      126.537
+LJ (SR)          step   2:     -0.367874,  step   2:     -9.48936
+Coulomb (SR)     step   2:      -1780.95,  step   2:     -2085.56
+Coul. recip.     step   2:       946.125,  step   2:       455.54
+Potential        step   2:      -14.5562,  step   2:     -1076.08
+Pressure         step   2:       675.983,  step   2:       -57.99
+Vir-XX           step   2:      -1371.69,  step   2:      247.454
+t (3.000000e+00 - 3.000000e-01)
+step (3 - 150)
+Angle            step   3:       237.376,  step   3:      205.981
+Proper Dih.      step   3:       68.1909,  step   3:      18.2245
+Ryckaert-Bell.   step   3:        59.979,  step   3:      147.317
+Coulomb-14       step   3:       46.4965,  step   3:      109.053
+LJ (SR)          step   3:      -1.62034,  step   3:      38.8948
+Coulomb (SR)     step   3:         -1772,  step   3:     -2168.63
+Coul. recip.     step   3:       935.019,  step   3:      399.011
+Potential        step   3:       -223.77,  step   3:      -1128.1
+Pressure         step   3:       525.266,  step   3:      37.3865
+Vir-XX           step   3:       -964.61,  step   3:      59.3395
+t (4.000000e+00 - 4.000000e-01)
+step (4 - 200)
+Proper Dih.      step   4:       59.4324,  step   4:      17.8104
+Ryckaert-Bell.   step   4:       58.0578,  step   4:      110.021
+Coulomb-14       step   4:       48.4256,  step   4:      105.922
+LJ (SR)          step   4:      -5.24827,  step   4:      17.1558
+Coulomb (SR)     step   4:      -1769.41,  step   4:     -2150.06
+Coul. recip.     step   4:       932.888,  step   4:      375.412
+Potential        step   4:      -294.892,  step   4:     -1194.59
+Pressure         step   4:       242.456,  step   4:        62.96
+Vir-XX           step   4:      -736.257,
+Reading energy frame      5 time    5.000         
+Reading energy frame      5 time    0.500         
+Reading energy frame      6 time    7.000         
+Reading energy frame      6 time    0.600         
+Reading energy frame      7 time    8.000         
+Reading energy frame      7 time    0.700         
+Reading energy frame      8 time   10.000         
+Reading energy frame      8 time    0.800         
+Reading energy frame      9 time   12.000         
+Reading energy frame      9 time    0.900         
+Reading energy frame     10 time   14.000         
+Reading energy frame     10 time    1.000           step   4:     -3.54811
+t (5.000000e+00 - 5.000000e-01)
+step (5 - 250)
+Angle            step   5:       92.7917,  step   5:      228.041
+Proper Dih.      step   5:       46.4461,  step   5:      11.5992
+Ryckaert-Bell.   step   5:        53.249,  step   5:      93.8753
+Coulomb-14       step   5:       48.2479,  step   5:      114.191
+LJ (SR)          step   5:      -18.7401,  step   5:        69.11
+Coulomb (SR)     step   5:      -1763.71,  step   5:     -2209.02
+Coul. recip.     step   5:       923.209,  step   5:       341.94
+Potential        step   5:      -341.667,  step   5:     -1229.05
+Pressure         step   5:       356.299,  step   5:      17.7417
+Vir-XX           step   5:       -534.09,  step   5:     -113.967
+t (7.000000e+00 - 6.000000e-01)
+step (7 - 300)
+Angle            step   7:        130.86,  step   7:      193.185
+Proper Dih.      step   7:       42.6816,  step   7:       7.0615
+Ryckaert-Bell.   step   7:       53.3748,  step   7:      106.945
+Coulomb-14       step   7:       49.9217,  step   7:      100.896
+LJ (SR)          step   7:      -15.5538,  step   7:      10.2121
+Coulomb (SR)     step   7:       -1764.3,  step   7:     -2143.78
+Coul. recip.     step   7:       924.347,  step   7:      311.339
+Potential        step   7:      -444.809,  step   7:     -1304.87
+Pressure         step   7:       215.786,  step   7:     -61.3894
+Vir-XX           step   7:      -589.888,  step   7:      192.034
+t (8.000000e+00 - 7.000000e-01)
+step (8 - 350)
+Angle            step   8:        68.783,  step   8:      187.181
+Proper Dih.      step   8:       30.5271,  step   8:      10.9997
+Ryckaert-Bell.   step   8:        49.841,  step   8:       123.72
+Coulomb-14       step   8:       51.1761,  step   8:      123.582
+LJ (SR)          step   8:      -24.7767,  step   8:      48.0457
+Coulomb (SR)     step   8:      -1761.91,  step   8:     -2227.32
+Coul. recip.     step   8:       918.219,  step   8:      267.376
+Potential        step   8:      -447.838,  step   8:        -1356
+Pressure         step   8:       255.303,  step   8:     -36.2835
+Vir-XX           step   8:      -410.784,  step   8:      5.87002
+t (1.000000e+01 - 8.000000e-01)
+step (10 - 400)
+Angle            step  10:        90.876,  step  10:      150.124
+Proper Dih.      step  10:        26.773,  step  10:      15.4228
+Ryckaert-Bell.   step  10:       49.7648,  step  10:      116.734
+Coulomb-14       step  10:       52.0739,  step  10:      120.921
+LJ (SR)          step  10:      -24.2058,  step  10:      61.3815
+Coulomb (SR)     step  10:      -1762.32,  step  10:     -2208.19
+Coul. recip.     step  10:       918.133,  step  10:      281.327
+Potential        step  10:      -522.879,  step  10:        -1339
+Pressure         step  10:       177.827,  step  10:      95.8529
+Vir-XX           step  10:      -466.151,  step  10:      18.0131
+t (1.200000e+01 - 9.000000e-01)
+step (12 - 450)
+Angle            step  12:       71.9619,  step  12:      218.415
+Proper Dih.      step  12:       20.7858,  step  12:      6.46661
+Ryckaert-Bell.   step  12:       48.0374,  step  12:      118.772
+LJ-14            step  12:       113.003,  step  12:      125.421
+Coulomb-14       step  12:        53.485,  step  12:      111.128
+LJ (SR)          step  12:       -27.637,  step  12:      39.4093
+Coulomb (SR)     step  12:      -1762.36,  step  12:     -2201.92
+Coul. recip.     step  12:       915.934,  step  12:      272.022
+Potential        step  12:       -542.18,  step  12:     -1310.71
+Pressure         step  12:       180.996,  step  12:     -77.3705
+Vir-XX           step  12:      -403.068,  step  12:     -3.89205
+t (1.400000e+01 - 1.000000e+00)
+step (14 - 500)
+Angle            step  14:        77.708,  step  14:      188.913
+Proper Dih.      step  14:        16.917,  step  14:      13.1638
+Ryckaert-Bell.   step  14:       47.5084,  step  14:      116.045
+LJ-14            step  14:       112.831,  step  14:      128.155
+Coulomb-14       step  14:       54.3835,  step  14:      112.113
+LJ (SR)          step  14:      -29.3721,  step  14:      18.6406
+Coulomb (SR)     step  1
+Reading energy frame     11 time   15.000         
+Last energy frame read 10 time    1.000         
+GROMACS reminds you: "I do not believe continuum electrostatics" (Arieh Warshel, Nobel lecture 2013)
+
+4:      -1762.94,  step  14:     -2187.48
+Coul. recip.     step  14:       914.559,  step  14:      304.201
+Potential        step  14:      -557.441,  step  14:     -1306.67
+Pressure         step  14:       144.996,  step  14:     -10.3104
+Vir-XX           step  14:      -396.739,  step  14:      362.156
+
+End of file on ./ener2.edr but not on ./ener1.edr
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/check_compare_topology.txt	Tue Jul 12 12:51:55 2022 +0000
@@ -0,0 +1,287 @@
+                 :-) GROMACS - gmx check, 2022-conda_forge (-:
+
+Executable:   /usr/local/bin.AVX2_256/gmx
+Data prefix:  /usr/local
+Working dir:  /tmp/tmpgswi37e1/job_working_directory/000/7/working
+Command line:
+  gmx check -s1 ./top1.tpr -s2 ./top2.tpr -abstol 0.1
+
+Note: When comparing run input files, default tolerances are reduced.
+Reading file ./top1.tpr, VERSION 2019.1 (single precision)
+Note: file tpx version 116, software tpx version 127
+Reading file ./top2.tpr, VERSION 2022-conda_forge (single precision)
+comparing inputrec
+inputrec->bContinuation (0 - 1)
+inputrec->epc (No - Parrinello-Rahman)
+inputrec->tau_p (1.000000e+00 - 2.000000e+00)
+inputrec->ref_p(x) ( 0.00000e+00  0.00000e+00  0.00000e+00) - ( 1.00000e+00  0.00000e+00  0.00000e+00)
+inputrec->ref_p(y) ( 0.00000e+00  0.00000e+00  0.00000e+00) - ( 0.00000e+00  1.00000e+00  0.00000e+00)
+inputrec->ref_p(z) ( 0.00000e+00  0.00000e+00  0.00000e+00) - ( 0.00000e+00  0.00000e+00  1.00000e+00)
+refcoord_scaling (COM - No)
+inputrec->posres_com ( 4.98028e-01  4.93806e-01  5.09595e-01) - ( 0.00000e+00  0.00000e+00  0.00000e+00)
+inputrec->posres_comB ( 4.98028e-01  4.93806e-01  5.09595e-01) - ( 0.00000e+00  0.00000e+00  0.00000e+00)
+inputrec->ld_seed (-1065163585 - -1245840145)
+comparing mtop topology
+comparing force field parameters
+numTypes (238 - 195)
+ffparams->functype[181][181] (52 - 62)
+ffparams->iparams[181]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
+ffparams->iparams[181]2: pos0A=( 1.01000004e-01, 1.01000004e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
+ffparams->functype[182][182] (52 - 62)
+ffparams->iparams[182]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
+ffparams->iparams[182]2: pos0A=( 1.47100002e-01, 1.47100002e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
+ffparams->functype[183][183] (52 - 62)
+ffparams->iparams[183]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
+ffparams->iparams[183]2: pos0A=( 1.08999997e-01, 1.08999997e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
+ffparams->functype[184][184] (52 - 62)
+ffparams->iparams[184]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
+ffparams->iparams[184]2: pos0A=( 1.52899995e-01, 1.52899995e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
+ffparams->functype[185][185] (52 - 62)
+ffparams->iparams[185]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
+ffparams->iparams[185]2: pos0A=( 1.52199998e-01, 1.52199998e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
+ffparams->functype[186][186] (52 - 62)
+ffparams->iparams[186]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
+ffparams->iparams[186]2: pos0A=( 1.22900002e-01, 1.22900002e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
+ffparams->functype[187][187] (52 - 62)
+ffparams->iparams[187]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
+ffparams->iparams[187]2: pos0A=( 1.33499995e-01, 1.33499995e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
+ffparams->functype[188][188] (52 - 62)
+ffparams->iparams[188]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
+ffparams->iparams[188]2: pos0A=( 1.44899994e-01, 1.44899994e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
+ffparams->functype[189][189] (52 - 62)
+ffparams->iparams[189]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
+ffparams->iparams[189]2: pos0A=( 1.50999993e-01, 1.50999993e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
+ffparams->functype[190][190] (52 - 62)
+ffparams->iparams[190]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
+ffparams->iparams[190]2: pos0A=( 1.40000001e-01, 1.40000001e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
+ffparams->functype[191][191] (52 - 62)
+ffparams->iparams[191]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
+ffparams->iparams[191]2: pos0A=( 1.08000003e-01, 1.08000003e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
+ffparams->functype[192][192] (52 - 62)
+ffparams->iparams[192]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
+ffparams->iparams[192]2: pos0A=( 1.46300003e-01, 1.46300003e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
+ffparams->functype[193][193] (52 - 62)
+ffparams->iparams[193]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
+ffparams->iparams[193]2: pos0A=( 1.34000003e-01, 1.34000003e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
+ffparams->functype[194][194] (52 - 62)
+ffparams->iparams[194]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
+ffparams->iparams[194]2: pos0A=( 1.25000000e-01, 1.25000000e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
+comparing molecule types
+comparing atoms
+comparing t_resinfo
+comparing t_resinfo
+comparing t_resinfo
+comparing t_resinfo
+comparing t_resinfo
+comparing InteractionLists
+InteractionList size[52] (86 - 0)
+InteractionList entry[0] (224 - 181)
+InteractionList entry[3] (224 - 181)
+InteractionList entry[6] (224 - 181)
+InteractionList entry[9] (225 - 182)
+InteractionList entry[12] (226 - 183)
+InteractionList entry[15] (227 - 184)
+InteractionList entry[18] (228 - 185)
+InteractionList entry[21] (226 - 183)
+InteractionList entry[24] (226 - 183)
+InteractionList entry[27] (227 - 184)
+InteractionList entry[30] (226 - 183)
+InteractionList entry[33] (226 - 183)
+InteractionList entry[36] (227 - 184)
+InteractionList entry[39] (226 - 183)
+InteractionList entry[42] (226 - 183)
+InteractionList entry[45] (227 - 184)
+InteractionList entry[48] (226 - 183)
+InteractionList entry[51] (226 - 183)
+InteractionList entry[54] (225 - 182)
+InteractionList entry[57] (224 - 181)
+InteractionList entry[60] (224 - 181)
+InteractionList entry[63] (224 - 181)
+InteractionList entry[66] (229 - 186)
+InteractionList entry[69] (230 - 187)
+InteractionList entry[72] (224 - 181)
+InteractionList entry[75] (231 - 188)
+InteractionList entry[78] (226 - 183)
+InteractionList entry[81] (227 - 184)
+InteractionList entry[84] (228 - 185)
+InteractionList entry[87] (226 - 183)
+InteractionList entry[90] (227 - 184)
+InteractionList entry[93] (227 - 184)
+InteractionList entry[96] (226 - 183)
+InteractionList entry[99] (226 - 183)
+InteractionList entry[102] (226 - 183)
+InteractionList entry[105] (226 - 183)
+InteractionList entry[108] (226 - 183)
+InteractionList entry[111] (226 - 183)
+InteractionList entry[114] (229 - 186)
+InteractionList entry[117] (230 - 187)
+InteractionList entry[120] (224 - 181)
+InteractionList entry[123] (231 - 188)
+InteractionList entry[126] (226 - 183)
+InteractionList entry[129] (227 - 184)
+InteractionList entry[132] (228 - 185)
+InteractionList entry[135] (226 - 183)
+InteractionList entry[138] (226 - 183)
+InteractionList entry[141] (232 - 189)
+InteractionList entry[144] (233 - 190)
+InteractionList entry[147] (233 - 190)
+InteractionList entry[150] (234 - 191)
+InteractionList entry[153] (233 - 190)
+InteractionList entry[156] (234 - 191)
+InteractionList entry[159] (233 - 190)
+InteractionList entry[162] (234 - 191)
+InteractionList entry[165] (233 - 190)
+InteractionList entry[168] (234 - 191)
+InteractionList entry[171] (233 - 190)
+InteractionList entry[174] (234 - 191)
+InteractionList entry[177] (229 - 186)
+InteractionList entry[180] (230 - 187)
+InteractionList entry[183] (224 - 181)
+InteractionList entry[186] (231 - 188)
+InteractionList entry[189] (226 - 183)
+InteractionList entry[192] (226 - 183)
+InteractionList entry[195] (228 - 185)
+InteractionList entry[198] (229 - 186)
+InteractionList entry[201] (230 - 187)
+InteractionList entry[204] (224 - 181)
+InteractionList entry[207] (231 - 188)
+InteractionList entry[210] (226 - 183)
+InteractionList entry[213] (227 - 184)
+InteractionList entry[216] (228 - 185)
+InteractionList entry[219] (226 - 183)
+InteractionList entry[222] (226 - 183)
+InteractionList entry[225] (227 - 184)
+InteractionList entry[228] (226 - 183)
+InteractionList entry[231] (226 - 183)
+InteractionList entry[234] (227 - 184)
+InteractionList entry[237] (226 - 183)
+InteractionList entry[240] (226 - 183)
+InteractionList entry[243] (235 - 192)
+InteractionList entry[246] (224 - 181)
+InteractionList entry[249] (236 - 193)
+InteractionList entry[252] (236 - 193)
+InteractionList entry[255] (236 - 193)
+InteractionList entry[258] (224 - 181)
+InteractionList entry[261] (224 - 181)
+InteractionList entry[264] (224 - 181)
+InteractionList entry[267] (224 - 181)
+InteractionList entry[270] (237 - 194)
+InteractionList entry[273] (237 - 194)
+comparing blocka excls[0]
+comparing atoms
+comparing t_resinfo
+comparing InteractionLists
+comparing blocka excls[1]
+comparing molecule blocks
+posres_xA size[0] (92 - 0)
+posres_xB size[0] (92 - 0)
+comparing InteractionLists
+comparing atomtypes
+comparing groups
+comparing intermolecular exclusions
+comparing moleculeBlockIndices
+comparing flags
+comparing box
+comparing box_rel
+box_rel[    1] ( 0.00000e+00  0.00000e+00  0.00000e+00) - ( 0.00000e+00  1.00000e+00  0.00000e+00)
+box_rel[    2] ( 0.00000e+00  0.00000e+00  0.00000e+00) - ( 0.00000e+00  0.00000e+00  1.00000e+00)
+comparing boxv
+comparing x
+x[    0] ( 2.08100e+00  2.64900e+00  1.48700e+00) - ( 2.00500e+00  2.65900e+00  1.53400e+00)
+x[    1] ( 2.15700e+00  2.70300e+00  1.44900e+00) - ( 2.04100e+00  2.72300e+00  1.46500e+00)
+x[    2] ( 2.01500e+00  2.62900e+00  1.41500e+00) - ( 1.91500e+00  2.62200e+00  1.50600e+00)
+x[    3] ( 2.03700e+00  2.70100e+00  1.56000e+00) - ( 1.98500e+00  2.70300e+00  1.62200e+00)
+x[    4] ( 2.13400e+00  2.52200e+00  1.54200e+00) - ( 2.09200e+00  2.54200e+00  1.55500e+00)
+x[    5] ( 2.17800e+00  2.47000e+00  1.46900e+00) - ( 2.11500e+00  2.49900e+00  1.45800e+00)
+x[    6] ( 2.23200e+00  2.55900e+00  1.65400e+00) - ( 2.22300e+00  2.57600e+00  1.62600e+00)
+x[    7] ( 2.30800e+00  2.61000e+00  1.61500e+00) - ( 2.28400e+00  2.63700e+00  1.56000e+00)
+x[    8] ( 2.18400e+00  2.61600e+00  1.72100e+00) - ( 2.19900e+00  2.64400e+00  1.70800e+00)
+x[    9] ( 2.29000e+00  2.44000e+00  1.72900e+00) - ( 2.30300e+00  2.45700e+00  1.67800e+00)
+x[   10] ( 2.22100e+00  2.40400e+00  1.79100e+00) - ( 2.23700e+00  2.37200e+00  1.69400e+00)
+x[   11] ( 2.31500e+00  2.36900e+00  1.66200e+00) - ( 2.37500e+00  2.42200e+00  1.60400e+00)
+x[   12] ( 2.41400e+00  2.48000e+00  1.80800e+00) - ( 2.36400e+00  2.47300e+00  1.81800e+00)
+x[   13] ( 2.49000e+00  2.49800e+00  1.74500e+00) - ( 2.44000e+00  2.55000e+00  1.80900e+00)
+x[   14] ( 2.39400e+00  2.56200e+00  1.86100e+00) - ( 2.28500e+00  2.51300e+00  1.88200e+00)
+x[   15] ( 2.45100e+00  2.36600e+00  1.90100e+00) - ( 2.41900e+00  2.34700e+00  1.88500e+00)
+x[   16] ( 2.38600e+00  2.36100e+00  1.97700e+00) - ( 2.34100e+00  2.27200e+00  1.89600e+00)
+x[   17] ( 2.45100e+00  2.27900e+00  1.85200e+00) - ( 2.50100e+00  2.30900e+00  1.82400e+00)
+x[   18] ( 2.58700e+00  2.39200e+00  1.95500e+00) - ( 2.47900e+00  2.37600e+00  2.01600e+00)
+x[   19] ( 2.61400e+00  2.31800e+00  2.01700e+00) - ( 2.50700e+00  2.28900e+00  2.06000e+00)
+x[   20] ( 2.65300e+00  2.39700e+00  1.87900e+00) - ( 2.56100e+00  2.43400e+00  2.00300e+00)
+x[   21] ( 2.58700e+00  2.47900e+00  2.00500e+00) - ( 2.41200e+00  2.42000e+00  2.07700e+00)
+x[   22] ( 2.01900e+00  2.44100e+00  1.60100e+00) - ( 2.00300e+00  2.44500e+00  1.63200e+00)
+x[   23] ( 1.94000e+00  2.49600e+00  1.67700e+00) - ( 1.94900e+00  2.48400e+00  1.73500e+00)
+x[   24] ( 2.01900e+00  2.31100e+00  1.58100e+00) - ( 1.98900e+00  2.32100e+00  1.58600e+00)
+x[   25] ( 2.08100e+00  2.27500e+00  1.51100e+00) - ( 2.04300e+00  2.28700e+00  1.50700e+00)
+x[   26] ( 1.93500e+00  2.21500e+00  1.65200e+00) - ( 1.91500e+00  2.22000e+00  1.65900e+00)
+x[   27] ( 1.86200e+00  2.26700e+00  1.69500e+00) - ( 1.82800e+00  2.26100e+00  1.71100e+00)
+x[   28] ( 1.85900e+00  2.11800e+00  1.56200e+00) - ( 1.87000e+00  2.11800e+00  1.55400e+00)
+x[   29] ( 1.93100e+00  2.06700e+00  1.51500e+00) - ( 1.95500e+00  2.06400e+00  1.51500e+00)
+x[   30] ( 1.77000e+00  2.02300e+00  1.64200e+00) - ( 1.76700e+00  2.01600e+00  1.60300e+00)
+x[   31] ( 1.72200e+00  1.96200e+00  1.57900e+00) - ( 1.74100e+00  1.94000e+00  1.52900e+00)
+x[   32] ( 1.82700e+00  1.97000e+00  1.70400e+00) - ( 1.80800e+00  1.96600e+00  1.69100e+00)
+x[   33] ( 1.70300e+00  2.07600e+00  1.69400e+00) - ( 1.67500e+00  2.06400e+00  1.63600e+00)
+x[   34] ( 1.77400e+00  2.18600e+00  1.45600e+00) - ( 1.80000e+00  2.18700e+00  1.43700e+00)
+x[   35] ( 1.72800e+00  2.11700e+00  1.40100e+00) - ( 1.73400e+00  2.12700e+00  1.37500e+00)
+x[   36] ( 1.70700e+00  2.24500e+00  1.50000e+00) - ( 1.74500e+00  2.27400e+00  1.47400e+00)
+x[   37] ( 1.83300e+00  2.24200e+00  1.39700e+00) - ( 1.87800e+00  2.22700e+00  1.37200e+00)
+x[   38] ( 2.02500e+00  2.14600e+00  1.75600e+00) - ( 2.01800e+00  2.16000e+00  1.75400e+00)
+x[   39] ( 2.12100e+00  2.07600e+00  1.71900e+00) - ( 2.12800e+00  2.11900e+00  1.71700e+00)
+x[   40] ( 1.99400e+00  2.17000e+00  1.88100e+00) - ( 1.98500e+00  2.15700e+00  1.88300e+00)
+x[   41] ( 1.92000e+00  2.23400e+00  1.90100e+00) - ( 1.88700e+00  2.15500e+00  1.90700e+00)
+x[   42] ( 2.06400e+00  2.10500e+00  1.99300e+00) - ( 2.07100e+00  2.10500e+00  1.98700e+00)
+x[   43] ( 2.16000e+00  2.11200e+00  1.96800e+00) - ( 2.17800e+00  2.09600e+00  1.96500e+00)
+x[   44] ( 2.04200e+00  2.17800e+00  2.12600e+00) - ( 2.04500e+00  2.17600e+00  2.12000e+00)
+x[   45] ( 1.95000e+00  2.21700e+00  2.12700e+00) - ( 1.94300e+00  2.21300e+00  2.12000e+00)
+x[   46] ( 2.05100e+00  2.11300e+00  2.20100e+00) - ( 2.04300e+00  2.11500e+00  2.21000e+00)
+x[   47] ( 2.13900e+00  2.28900e+00  2.14700e+00) - ( 2.14100e+00  2.29000e+00  2.14800e+00)
+x[   48] ( 2.11200e+00  2.42000e+00  2.10500e+00) - ( 2.12300e+00  2.41300e+00  2.08400e+00)
+x[   49] ( 2.02600e+00  2.44000e+00  2.05800e+00) - ( 2.04900e+00  2.42000e+00  2.00600e+00)
+x[   50] ( 2.24500e+00  2.27100e+00  2.23800e+00) - ( 2.23700e+00  2.27100e+00  2.24800e+00)
+x[   51] ( 2.25800e+00  2.18100e+00  2.28000e+00) - ( 2.25000e+00  2.17500e+00  2.29600e+00)
+x[   52] ( 2.20300e+00  2.52300e+00  2.12800e+00) - ( 2.19200e+00  2.52400e+00  2.13400e+00)
+x[   53] ( 2.19300e+00  2.61000e+00  2.08100e+00) - ( 2.17400e+00  2.62100e+00  2.09100e+00)
+x[   54] ( 2.33200e+00  2.37400e+00  2.26900e+00) - ( 2.30700e+00  2.38200e+00  2.29600e+00)
+x[   55] ( 2.41100e+00  2.35700e+00  2.32800e+00) - ( 2.37800e+00  2.36900e+00  2.37600e+00)
+x[   56] ( 2.30900e+00  2.50200e+00  2.21800e+00) - ( 2.28200e+00  2.50800e+00  2.24000e+00)
+x[   57] ( 2.36700e+00  2.57900e+00  2.24600e+00) - ( 2.33500e+00  2.59400e+00  2.27800e+00)
+x[   58] ( 2.01900e+00  1.95900e+00  2.00800e+00) - ( 2.03500e+00  1.96000e+00  2.01800e+00)
+x[   59] ( 1.89700e+00  1.93100e+00  1.99900e+00) - ( 1.93600e+00  1.90800e+00  1.96700e+00)
+x[   60] ( 2.11700e+00  1.87900e+00  2.05200e+00) - ( 2.11600e+00  1.89700e+00  2.10300e+00)
+x[   61] ( 2.21200e+00  1.91000e+00  2.05300e+00) - ( 2.17200e+00  1.95000e+00  2.16800e+00)
+x[   62] ( 2.08200e+00  1.74300e+00  2.09800e+00) - ( 2.08300e+00  1.76000e+00  2.13800e+00)
+x[   63] ( 2.00700e+00  1.70700e+00  2.04200e+00) - ( 2.01900e+00  1.70400e+00  2.06900e+00)
+x[   64] ( 2.16100e+00  1.68300e+00  2.09100e+00) - ( 2.17700e+00  1.71100e+00  2.16100e+00)
+x[   65] ( 2.03700e+00  1.75700e+00  2.24300e+00) - ( 2.00800e+00  1.78300e+00  2.26900e+00)
+x[   66] ( 2.07500e+00  1.85500e+00  2.30700e+00) - ( 1.98300e+00  1.89000e+00  2.32300e+00)
+x[   67] ( 1.95000e+00  1.66900e+00  2.28800e+00) - ( 1.96400e+00  1.67400e+00  2.33300e+00)
+x[   68] ( 1.91600e+00  1.59900e+00  2.22500e+00) - ( 2.00100e+00  1.58400e+00  2.30700e+00)
+x[   69] ( 1.90100e+00  1.66900e+00  2.42600e+00) - ( 1.90200e+00  1.66500e+00  2.46400e+00)
+x[   70] ( 1.84300e+00  1.74900e+00  2.43300e+00) - ( 1.85200e+00  1.75700e+00  2.49300e+00)
+x[   71] ( 1.82100e+00  1.54100e+00  2.45200e+00) - ( 1.79000e+00  1.56300e+00  2.44200e+00)
+x[   72] ( 1.74500e+00  1.53700e+00  2.38800e+00) - ( 1.76700e+00  1.56100e+00  2.33500e+00)
+x[   73] ( 1.88100e+00  1.46200e+00  2.43800e+00) - ( 1.82100e+00  1.46000e+00  2.45400e+00)
+x[   74] ( 1.76600e+00  1.53500e+00  2.59300e+00) - ( 1.68200e+00  1.57700e+00  2.54900e+00)
+x[   75] ( 1.84200e+00  1.53200e+00  2.65800e+00) - ( 1.65100e+00  1.68000e+00  2.56200e+00)
+x[   76] ( 1.71000e+00  1.61600e+00  2.61000e+00) - ( 1.58800e+00  1.54200e+00  2.50700e+00)
+x[   77] ( 1.68300e+00  1.41500e+00  2.61300e+00) - ( 1.70700e+00  1.49400e+00  2.67500e+00)
+x[   78] ( 1.64900e+00  1.41400e+00  2.70700e+00) - ( 1.77900e+00  1.52800e+00  2.75000e+00)
+x[   79] ( 1.60500e+00  1.42000e+00  2.55000e+00) - ( 1.61600e+00  1.49900e+00  2.73500e+00)
+x[   80] ( 1.75100e+00  1.29000e+00  2.58900e+00) - ( 1.73200e+00  1.35300e+00  2.64800e+00)
+x[   81] ( 1.74700e+00  1.25500e+00  2.49600e+00) - ( 1.64100e+00  1.31200e+00  2.63200e+00)
+x[   82] ( 1.81800e+00  1.21600e+00  2.67500e+00) - ( 1.83600e+00  1.27300e+00  2.67800e+00)
+x[   83] ( 1.82900e+00  1.24800e+00  2.80400e+00) - ( 1.94600e+00  1.33800e+00  2.71700e+00)
+x[   84] ( 1.78400e
+GROMACS reminds you: "Pain is inevitable. Suffering is optional." (Haruki Murakami)
+
++00  1.33100e+00  2.83800e+00) - ( 1.94400e+00  1.43900e+00  2.72300e+00)
+x[   85] ( 1.88100e+00  1.19000e+00  2.86600e+00) - ( 2.03900e+00  1.29700e+00  2.71100e+00)
+x[   86] ( 1.87000e+00  1.09900e+00  2.63200e+00) - ( 1.83400e+00  1.14000e+00  2.66600e+00)
+x[   87] ( 1.85600e+00  1.07000e+00  2.53800e+00) - ( 1.75700e+00  1.09400e+00  2.62000e+00)
+x[   88] ( 1.92100e+00  1.04100e+00  2.69500e+00) - ( 1.90200e+00  1.08100e+00  2.71200e+00)
+x[   89] ( 2.01200e+00  1.68800e+00  2.52900e+00) - ( 2.00200e+00  1.59300e+00  2.55400e+00)
+x[   90] ( 2.01200e+00  1.78000e+00  2.61500e+00) - ( 1.96600e+00  1.60300e+00  2.67300e+00)
+x[   91] ( 1.97500e+00  1.68900e+00  2.66000e+00) - ( 2.09800e+00  1.52500e+00  2.51200e+00)
+x[   92] ( 8.65000e-01  2.21000e+00  2.05700e+00) - ( 1.57100e+00  2.29900e+00  1.78700e+00)
+x[   93] ( 2.87900e+00  3.76300e+00  2.61500e+00) - ( 2.64400e+00  3.40800e+00  2.32600e+00)
+comparing v
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/check_compare_traj.txt	Tue Jul 12 12:51:55 2022 +0000
@@ -0,0 +1,62 @@
+                 :-) GROMACS - gmx check, 2022-conda_forge (-:
+
+Executable:   /usr/local/bin.AVX2_256/gmx
+Data prefix:  /usr/local
+Working dir:  /tmp/tmpgswi37e1/job_working_directory/000/5/working
+Command line:
+  gmx check -f ./traj1.xtc -f2 ./traj2.xtc -rmsd -tol 0.1 -abstol 0.1
+
+Comparing trajectory files ./traj1.xtc and ./traj2.xtc
+
+Reading frame       0 time    0.000   
+Reading frame       0 time    0.000   
+Reading frame       1 time    0.100   
+Reading frame       1 time    0.100   
+Reading frame       2 time    0.200   
+Reading frame       2 time    0.200   
+Reading frame       3 time    0.300   
+Reading frame       3 time    0.300   
+Reading frame       4 time    0.400   
+Reading frame       4 time    0.400   
+Reading frame       5 time    0.500   
+Reading frame       5 time    0.500   
+Reading frame       6 time    0.600   
+Reading frame       6 time    0.600   
+Reading frame       7 time    0.700   
+Reading frame       7 time    0.700   
+Reading frame       8 time    0.800   
+Reading frame       8 time    0.800   
+Reading frame       9 time    0.900   
+Reading frame       9 time    0.900   
+Reading frame      10 time    1.000   
+Reading frame      10 time    1.000   
+Last frame         10 time    1.000   
+
+Last frame         10 time    1.000   
+
+GROMACS reminds you: "As always in life, people want a simple answer... and it's always wrong." (Marie Daly)
+
+
+x RMSD 0.135353
+
+x RMSD 0.150079
+
+x RMSD 0.161998
+
+x RMSD 0.186695
+
+x RMSD 0.201164
+
+x RMSD 0.222255
+
+x RMSD 0.242077
+
+x RMSD 0.259343
+
+x RMSD 0.260618
+
+x RMSD 0.256508
+
+x RMSD 0.256135
+
+Both files read correctly
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/check_info_energy.txt	Tue Jul 12 12:51:55 2022 +0000
@@ -0,0 +1,67 @@
+                 :-) GROMACS - gmx check, 2022-conda_forge (-:
+
+Executable:   /usr/local/bin.AVX2_256/gmx
+Data prefix:  /usr/local
+Working dir:  /tmp/tmpgswi37e1/job_working_directory/000/7/working
+Command line:
+  gmx check -e ./ener.edr
+
+Checking energy file ./ener.edr
+
+Opened ./ener.edr as single precision energy file
+31 groups in energy file
+Reading energy frame      0 time    0.000         
+frame:      0 (index      0), t:      0.000
+
+Reading energy frame      1 time    1.000         
+Reading energy frame      2 time    2.000         
+Reading energy frame      3 time    3.000         
+Reading energy frame      4 time    4.000         
+Reading energy frame      5 time    5.000         
+Reading energy frame      6 time    7.000         
+Timesteps at t=5 don't match (1, 2)
+
+Reading energy frame      7 time    8.000         
+Timesteps at t=7 don't match (2, 1)
+
+Reading energy frame      8 time   10.000         
+Timesteps at t=8 don't match (1, 2)
+
+Reading energy frame      9 time   12.000         
+Reading energy frame     10 time   14.000         
+Reading energy frame     11 time   15.000         
+Timesteps at t=14 don't match (2, 1)
+
+Reading energy frame     12 time   17.000         
+Timesteps at t=15 don't match (1, 2)
+
+Reading energy frame     13 time   18.000         
+Timesteps at t=17 don't match (2, 1)
+
+Reading energy frame     14 time   20.000         
+Timesteps at t=18 don't match (1, 2)
+
+Reading energy frame     15 time   21.000         
+Timesteps at t=20 don't match (2, 1)
+
+Reading energy frame     16 time   22.000         
+Reading energy frame     17 time   23.000         
+Reading energy frame     18 time   25.000         
+Timesteps at t=23 don't match (1, 2)
+
+Reading energy frame     19 time   26.000         
+Timesteps at t=25 don't match (2, 1)
+
+Reading energy frame     20 time   27.000         
+Timesteps at t=28 don't match (1, 2)
+
+Timesteps at t=30 don't match (2, 1)
+
+Timesteps at t=31 don't match (1, 2)
+
+Last energy frame read 24 time   33.000         
+
+Found 25 frames.
+
+GROMACS reminds you: "The Lord of the Rings can be confusing to follow because many of the bad minions look and sound familiar; that's why Tolkien gave them each an ORCid." (Caroline Bartman)
+
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/check_info_index.txt	Tue Jul 12 12:51:55 2022 +0000
@@ -0,0 +1,28 @@
+                 :-) GROMACS - gmx check, 2022-conda_forge (-:
+
+Executable:   /usr/local/bin.AVX2_256/gmx
+Data prefix:  /usr/local
+Working dir:  /tmp/tmpgswi37e1/job_working_directory/000/7/working
+Command line:
+  gmx check -n ./index.ndx
+
+
+GROMACS reminds you: "Jede der Scherben spiegelt das Licht" (Wir sind Helden)
+
+Contents of index file ./index.ndx
+--------------------------------------------------
+Nr.   Group               #Entries   First    Last
+   0  System                    94       1      94
+   1  Protein                   92       1      92
+   2  Protein-H                 43       1      92
+   3  C-alpha                    5       5      70
+   4  Backbone                  15       1      90
+   5  MainChain                 21       1      92
+   6  MainChain+Cb              25       1      92
+   7  MainChain+H               28       1      92
+   8  SideChain                 64       6      89
+   9  SideChain-H               22       7      87
+  10  Prot-Masses               92       1      92
+  11  non-Protein                2      93      94
+  12  Ion                        2      93      94
+  13  CL                         2      93      94
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/check_info_structure.txt	Tue Jul 12 12:51:55 2022 +0000
@@ -0,0 +1,480 @@
+                 :-) GROMACS - gmx check, 2022-conda_forge (-:
+
+Executable:   /usr/local/bin.AVX2_256/gmx
+Data prefix:  /usr/local
+Working dir:  /tmp/tmpgswi37e1/job_working_directory/000/7/working
+Command line:
+  gmx check -c ./struc.gro -vdwfac 0.8 -bonlo 0.4 -bonhi 0.7
+
+Checking coordinate file ./struc.gro
+94 atoms in file
+coordinates found
+box         found
+velocities  absent
+
+Checking for atoms closer than 0.8 and not between 0.4 and 0.7,
+relative to sum of Van der Waals distance:
+
+WARNING: Masses and atomic (Van der Waals) radii will be guessed
+         based on residue and atom names, since they could not be
+         definitively assigned from the information in your input
+         files. These guessed numbers might deviate from the mass
+         and radius of the atom type. Please check the output
+         files if necessary. Note, that this functionality may
+         be removed in a future GROMACS version. Please, consider
+         using another file format for your input.
+
+
+WARNING: Masses and atomic (Van der Waals) radii will be guessed
+         based on residue and atom names, since they could not be
+         definitively assigned from the information in your input
+         files. These guessed numbers might deviate from the mass
+         and radius of the atom type. Please check the output
+         files if necessary. Note, that this functionality may
+         be removed in a future GROMACS version. Please, consider
+         using another file format for your input.
+
+NOTE: From version 5.0 gmx check uses the Van der Waals radii
+from the source below. This means the results may be different
+compared to previous GROMACS versions.
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+A. Bondi
+van der Waals Volumes and Radii
+J. Phys. Chem. 68 (1964) pp. 441-451
+-------- -------- --- Thank You --- -------- --------
+
+
+atom# name  residue r_vdw  atom# name  residue r_vdw  distance
+
+    1    N  LYS   1 0.155      2   H1  LYS   1 0.12   0.1008
+
+    1    N  LYS   1 0.155      3   H2  LYS   1 0.12   0.1012
+
+    1    N  LYS   1 0.155      4   H3  LYS   1 0.12   0.1019
+
+    1    N  LYS   1 0.155      6   HA  LYS   1 0.12   0.2103
+
+    1    N  LYS   1 0.155      7   CB  LYS   1 0.17   0.2447
+
+    1    N  LYS   1 0.155     23    C  LYS   1 0.17   0.2437
+
+    2   H1  LYS   1 0.12       5   CA  LYS   1 0.17   0.205 
+
+    3   H2  LYS   1 0.12       5   CA  LYS   1 0.17   0.204 
+
+    5   CA  LYS   1 0.17       6   HA  LYS   1 0.12   0.1093
+
+    5   CA  LYS   1 0.17       8  HB1  LYS   1 0.12   0.2166
+
+    5   CA  LYS   1 0.17       9  HB2  LYS   1 0.12   0.2169
+
+    5   CA  LYS   1 0.17      10   CG  LYS   1 0.17   0.2598
+
+    5   CA  LYS   1 0.17      24    O  LYS   1 0.152  0.235 
+
+    5   CA  LYS   1 0.17      25    N  VAL   2 0.155  0.2455
+
+    6   HA  LYS   1 0.12       7   CB  LYS   1 0.17   0.2176
+
+    6   HA  LYS   1 0.12      23    C  LYS   1 0.17   0.215 
+
+    7   CB  LYS   1 0.17       8  HB1  LYS   1 0.12   0.1093
+
+    7   CB  LYS   1 0.17       9  HB2  LYS   1 0.12   0.1089
+
+    7   CB  LYS   1 0.17      11  HG1  LYS   1 0.12   0.2154
+
+    7   CB  LYS   1 0.17      12  HG2  LYS   1 0.12   0.217 
+
+    7   CB  LYS   1 0.17      13   CD  LYS   1 0.17   0.252 
+
+    7   CB  LYS   1 0.17      23    C  LYS   1 0.17   0.2504
+
+    8  HB1  LYS   1 0.12       9  HB2  LYS   1 0.12   0.1744
+
+    8  HB1  LYS   1 0.12      10   CG  LYS   1 0.17   0.2149
+
+    9  HB2  LYS   1 0.12      10   CG  LYS   1 0.17   0.2132
+
+   10
+   10   CG  LYS   1 0.17      11  HG1  LYS   1 0.12   0.1093
+
+   10   CG  LYS   1 0.17      12  HG2  LYS   1 0.12   0.1094
+
+   10   CG  LYS   1 0.17      14  HD1  LYS   1 0.12   0.2135
+
+   10   CG  LYS   1 0.17      15  HD2  LYS   1 0.12   0.2152
+
+   10   CG  LYS   1 0.17      16   CE  LYS   1 0.17   0.251 
+
+   11  HG1  LYS   1 0.12      12  HG2  LYS   1 0.12   0.1752
+
+   11  HG1  LYS   1 0.12      13   CD  LYS   1 0.17   0.2145
+
+   12  HG2  LYS   1 0.12      13   CD  LYS   1 0.17   0.2141
+
+   13   CD  LYS   1 0.17      14  HD1  LYS   1 0.12   0.1091
+
+   13   CD  LYS   1 0.17      15  HD2  LYS   1 0.12   0.1097
+
+   13   CD  LYS   1 0.17      17  HE1  LYS   1 0.12   0.2158
+
+   13   CD  LYS   1 0.17      18  HE2  LYS   1 0.12   0.2161
+
+   13   CD  LYS   1 0.17      19   NZ  LYS   1 0.155  0.2464
+
+   14  HD1  LYS   1 0.12      15  HD2  LYS   1 0.12   0.1756
+
+   14  HD1  LYS   1 0.12      16   CE  LYS   1 0.17   0.2168
+
+   15  HD2  LYS   1 0.12      16   CE  LYS   1 0.17   0.2152
+
+   16   CE  LYS   1 0.17      17  HE1  LYS   1 0.12   0.1087
+
+   16   CE  LYS   1 0.17      18  HE2  LYS   1 0.12   0.1097
+
+   16   CE  LYS   1 0.17      20  HZ1  LYS   1 0.12   0.205 
+
+   16   CE  LYS   1 0.17      21  HZ2  LYS   1 0.12   0.2042
+
+   16   CE  LYS   1 0.17      22  HZ3  LYS   1 0.12   0.2043
+
+   17  HE1  LYS   1 0.12      18  HE2  LYS   1 0.12   0.1752
+
+   17  HE1  LYS   1 0.12      19   NZ  LYS   1 0.155  0.2104
+
+   18  HE2  LYS   1 0.12      19   NZ  LYS   1 0.155  0.2104
+
+   19   NZ  LYS   1 0.155     20  HZ1  LYS   1 0.12   0.1013
+
+   19   NZ  LYS   1 0.155     21  HZ2  LYS   1 0.12   0.1007
+
+   19   NZ  LYS   1 0.155     22  HZ3  LYS   1 0.12   0.1008
+
+   20
+   23    C  LYS   1 0.17      24    O  LYS   1 0.152  0.1227
+
+   23    C  LYS   1 0.17      26    H  VAL   2 0.12   0.2057
+
+   23    C  LYS   1 0.17      27   CA  VAL   2 0.17   0.2452
+
+   24    O  LYS   1 0.152     25    N  VAL   2 0.155  0.2265
+
+   25    N  VAL   2 0.155     26    H  VAL   2 0.12   0.1012
+
+   25    N  VAL   2 0.155     28   HA  VAL   2 0.12   0.212 
+
+   25    N  VAL   2 0.155     29   CB  VAL   2 0.17   0.2483
+
+   25    N  VAL   2 0.155     39    C  VAL   2 0.17   0.2402
+
+   26    H  VAL   2 0.12      27   CA  VAL   2 0.17   0.2099
+
+   27   CA  VAL   2 0.17      28   HA  VAL   2 0.12   0.1087
+
+   27   CA  VAL   2 0.17      30   HB  VAL   2 0.12   0.2176
+
+   27   CA  VAL   2 0.17      31  CG1  VAL   2 0.17   0.2542
+
+   27   CA  VAL   2 0.17      35  CG2  VAL   2 0.17   0.2536
+
+   27   CA  VAL   2 0.17      40    O  VAL   2 0.152  0.2414
+
+   27   CA  VAL   2 0.17      41    N  PHE   3 0.155  0.2429
+
+   28   HA  VAL   2 0.12      29   CB  VAL   2 0.17   0.2139
+
+   28   HA  VAL   2 0.12      39    C  VAL   2 0.17   0.2153
+
+   29   CB  VAL   2 0.17      30   HB  VAL   2 0.12   0.1099
+
+   29   CB  VAL   2 0.17      32 HG11  VAL   2 0.12   0.2179
+
+   29   CB  VAL   2 0.17      33 HG12  VAL   2 0.12   0.2189
+
+   29   CB  VAL   2 0.17      34 HG13  VAL   2 0.12   0.2179
+
+   29   CB  VAL   2 0.17      36 HG21  VAL   2 0.12   0.2167
+
+   29   CB  VAL   2 0.17      37 HG22  VAL   2 0.12   0.2176
+
+   29   CB  VAL   2 0.17      38 HG23  VAL   2 0.12   0.2192
+
+   29   CB  VAL   2 0.17      39    C  VAL   2 0.17   0.2543
+
+   30
+   30   HB  VAL   2 0.12      31  CG1  VAL   2 0.17   0.215 
+
+   30   HB  VAL   2 0.12      35  CG2  VAL   2 0.17   0.2146
+
+   31  CG1  VAL   2 0.17      32 HG11  VAL   2 0.12   0.1091
+
+   31  CG1  VAL   2 0.17      33 HG12  VAL   2 0.12   0.1089
+
+   31  CG1  VAL   2 0.17      34 HG13  VAL   2 0.12   0.1094
+
+   31  CG1  VAL   2 0.17      35  CG2  VAL   2 0.17   0.2487
+
+   32 HG11  VAL   2 0.12      33 HG12  VAL   2 0.12   0.1757
+
+   32 HG11  VAL   2 0.12      34 HG13  VAL   2 0.12   0.1765
+
+   33 HG12  VAL   2 0.12      34 HG13  VAL   2 0.12   0.1761
+
+   35  CG2  VAL   2 0.17      36 HG21  VAL   2 0.12   0.1084
+
+   35  CG2  VAL   2 0.17      37 HG22  VAL   2 0.12   0.1092
+
+   35  CG2  VAL   2 0.17      38 HG23  VAL   2 0.12   0.1092
+
+   36 HG21  VAL   2 0.12      37 HG22  VAL   2 0.12   0.176 
+
+   36 HG21  VAL   2 0.12      38 HG23  VAL   2 0.12   0.1755
+
+   37 HG22  VAL   2 0.12      38 HG23  VAL   2 0.12   0.1767
+
+   39    C  VAL   2 0.17      40    O  VAL   2 0.152  0.1239
+
+   39    C  VAL   2 0.17      43   CA  PHE   3 0.17   0.2449
+
+   40
+   40    O  VAL   2 0.152     41    N  PHE   3 0.155  0.226 
+
+   41    N  PHE   3 0.155     42    H  PHE   3 0.12   0.1006
+
+   41    N  PHE   3 0.155     44   HA  PHE   3 0.12   0.2084
+
+   41    N  PHE   3 0.155     45   CB  PHE   3 0.17   0.2467
+
+   41    N  PHE   3 0.155     59    C  PHE   3 0.17   0.2453
+
+   42    H  PHE   3 0.12      43   CA  PHE   3 0.17   0.2117
+
+   43   CA  PHE   3 0.17      44   HA  PHE   3 0.12   0.109 
+
+   43   CA  PHE   3 0.17      46  HB1  PHE   3 0.12   0.2198
+
+   43   CA  PHE   3 0.17      47  HB2  PHE   3 0.12   0.2178
+
+   43   CA  PHE   3 0.17      48   CG  PHE   3 0.17   0.2554
+
+   43   CA  PHE   3 0.17      60    O  PHE   3 0.152  0.2405
+
+   43   CA  PHE   3 0.17      61    N  GLY   4 0.155  0.2431
+
+   44   HA  PHE   3 0.12      45   CB  PHE   3 0.17   0.2178
+
+   44   HA  PHE   3 0.12      59    C  PHE   3 0.17   0.2144
+
+   45   CB  PHE   3 0.17      46  HB1  PHE   3 0.12   0.109 
+
+   45   CB  PHE   3 0.17      47  HB2  PHE   3 0.12   0.1089
+
+   45   CB  PHE   3 0.17      49  CD1  PHE   3 0.17   0.2542
+
+   45   CB  PHE   3 0.17      51  CD2  PHE   3 0.17   0.2528
+
+   45   CB  PHE   3 0.17      59    C  PHE   3 0.17   0.2487
+
+   46  HB1  PHE   3 0.12      47  HB2  PHE   3 0.12   0.1734
+
+   46  HB1  PHE   3 0.12      48   CG  PHE   3 0.17   0.2139
+
+   47  HB2  PHE   3 0.12      48   CG  PHE   3 0.17   0.2104
+
+   48   CG  PHE   3 0.17      50  HD1  PHE   3 0.12   0.2158
+
+   48   CG  PHE   3 0.17      52  HD2  PHE   3 0.12   0.2172
+
+   48   CG  PHE   3 0.17      53  CE1  PHE   3 0.17   0.2437
+
+   48   CG  PHE   3 0.17      55  CE2  PHE   3 0.17   0.2448
+
+   49  CD1  PHE   3 0.17      50  HD1  PHE   3 0.12   0.1082
+
+   49  CD1  PHE   3 0.17      51  CD2  PHE   3 0.17   0.244 
+
+   49  CD1  PHE   3 0.17      54  HE1  PHE   3 0.12   0.2153
+
+   49  CD1  PHE   3 0.17      57   CZ  PHE   3 0.17   0.2436
+
+   50
+   50  HD1  PHE   3 0.12      53  CE1  PHE   3 0.17   0.2161
+
+   51  CD2  PHE   3 0.17      52  HD2  PHE   3 0.12   0.1089
+
+   51  CD2  PHE   3 0.17      56  HE2  PHE   3 0.12   0.2157
+
+   51  CD2  PHE   3 0.17      57   CZ  PHE   3 0.17   0.2439
+
+   52  HD2  PHE   3 0.12      55  CE2  PHE   3 0.17   0.2171
+
+   53  CE1  PHE   3 0.17      54  HE1  PHE   3 0.12   0.108 
+
+   53  CE1  PHE   3 0.17      55  CE2  PHE   3 0.17   0.2446
+
+   53  CE1  PHE   3 0.17      58   HZ  PHE   3 0.12   0.216 
+
+   54  HE1  PHE   3 0.12      57   CZ  PHE   3 0.17   0.2166
+
+   55  CE2  PHE   3 0.17      56  HE2  PHE   3 0.12   0.1079
+
+   55  CE2  PHE   3 0.17      58   HZ  PHE   3 0.12   0.2152
+
+   56  HE2  PHE   3 0.12      57   CZ  PHE   3 0.17   0.2174
+
+   57   CZ  PHE   3 0.17      58   HZ  PHE   3 0.12   0.1074
+
+   59    C  PHE   3 0.17      60    O  PHE   3 0.152  0.1233
+
+   59    C  PHE   3 0.17      63   CA  GLY   4 0.17   0.2439
+
+   60
+   60    O  PHE   3 0.152     61    N  GLY   4 0.155  0.2261
+
+   61    N  GLY   4 0.155     62    H  GLY   4 0.12   0.1014
+
+   61    N  GLY   4 0.155     64  HA1  GLY   4 0.12   0.2097
+
+   61    N  GLY   4 0.155     65  HA2  GLY   4 0.12   0.208 
+
+   61    N  GLY   4 0.155     66    C  GLY   4 0.17   0.2418
+
+   62    H  GLY   4 0.12      63   CA  GLY   4 0.17   0.2113
+
+   63   CA  GLY   4 0.17      64  HA1  GLY   4 0.12   0.109 
+
+   63   CA  GLY   4 0.17      65  HA2  GLY   4 0.12   0.1096
+
+   63   CA  GLY   4 0.17      67    O  GLY   4 0.152  0.2357
+
+   63   CA  GLY   4 0.17      68    N  ARG   5 0.155  0.2453
+
+   64  HA1  GLY   4 0.12      65  HA2  GLY   4 0.12   0.1769
+
+   64  HA1  GLY   4 0.12      66    C  GLY   4 0.17   0.2199
+
+   65  HA2  GLY   4 0.12      66    C  GLY   4 0.17   0.214 
+
+   66    C  GLY   4 0.17      67    O  GLY   4 0.152  0.1224
+
+   66    C  GLY   4 0.17      70   CA  ARG   5 0.17   0.2528
+
+   67    O  GLY   4 0.152     68    N  ARG   5 0.155  0.2269
+
+   68    N  ARG   5 0.155     69    H  ARG   5 0.12   0.1006
+
+   68    N  ARG   5 0.155     71   HA  ARG   5 0.12   0.2006
+
+   68    N  ARG   5 0.155     72   CB  ARG   5 0.17   0.2455
+
+   69    H  ARG   5 0.12      70   CA  ARG   5 0.17   0.2121
+
+   70
+   70   CA  ARG   5 0.17      71   HA  ARG   5 0.12   0.1085
+
+   70   CA  ARG   5 0.17      73  HB1  ARG   5 0.12   0.217 
+
+   70   CA  ARG   5 0.17      74  HB2  ARG   5 0.12   0.2158
+
+   70   CA  ARG   5 0.17      75   CG  ARG   5 0.17   0.2571
+
+   70   CA  ARG   5 0.17      91   O1  ARG   5 0.152  0.2432
+
+   70   CA  ARG   5 0.17      92   O2  ARG   5 0.152  0.2442
+
+   71   HA  ARG   5 0.12      72   CB  ARG   5 0.17   0.2124
+
+   71   HA  ARG   5 0.12      90    C  ARG   5 0.17   0.2062
+
+   72   CB  ARG   5 0.17      73  HB1  ARG   5 0.12   0.1104
+
+   72   CB  ARG   5 0.17      74  HB2  ARG   5 0.12   0.1091
+
+   72   CB  ARG   5 0.17      76  HG1  ARG   5 0.12   0.2188
+
+   72   CB  ARG   5 0.17      77  HG2  ARG   5 0.12   0.2156
+
+   72   CB  ARG   5 0.17      78   CD  ARG   5 0.17   0.2564
+
+   72   CB  ARG   5 0.17      90    C  ARG   5 0.17   0.2656
+
+   73  HB1  ARG   5 0.12      74  HB2  ARG   5 0.12   0.1759
+
+   73  HB1  ARG   5 0.12      75   CG  ARG   5 0.17   0.2148
+
+   74  HB2  ARG   5 0.12      75   CG  ARG   5 0.17   0.217 
+
+   75   CG  ARG   5 0.17      76  HG1  ARG   5 0.12   0.1079
+
+   75   CG  ARG   5 0.17      77  HG2  ARG   5 0.12   0.1091
+
+   75   CG  ARG   5 0.17      79  HD1  ARG   5 0.12   0.2096
+
+   75   CG  ARG   5 0.17      80  HD2  ARG   5 0.12   0.2119
+
+   75   CG  ARG   5 0.17      81   NE  ARG   5 0.155  0.2454
+
+   76  HG1  ARG   5 0.12      77  HG2  ARG   5 0.12   0.1745
+
+   77  HG2  ARG   5 0.12      78   CD  ARG   5 0.17   0.2156
+
+   78   CD  ARG   5 0.17      79  HD1  ARG   5 0.12   0.1082
+
+   78   CD  ARG   5 0.17      80  HD2  ARG   5 0.12   0.1091
+
+   78   CD  ARG   5 0.17      82   HE  ARG   5 0.12   0.2079
+
+   78   CD  ARG   5 0.17      83   CZ  ARG   5 0.17   0.2528
+
+   79  HD1  ARG   5 0.12      80  HD2  ARG   5 0.12   0.177 
+
+   79  HD1  ARG   5 0.12      81   NE  ARG   5 0.155  0.2117
+
+   80
+   80  HD2  ARG   5 0.12      81   NE  ARG   5 0.155  0.211 
+
+   81   NE  ARG   5 0.155     82   HE  ARG   5 0.12   0.1011
+
+   81   NE  ARG   5 0.155     84  NH1  ARG   5 0.155  0.2347
+
+   81   NE  ARG   5 0.155     87  NH2  ARG   5 0.155  0.2296
+
+   82   HE  ARG   5 0.12      83   CZ  ARG   5 0.17   0.2053
+
+   83   CZ  ARG   5 0.17      85 HH11  ARG   5 0.12   0.2047
+
+   83   CZ  ARG   5 0.17      86 HH12  ARG   5 0.12   0.2067
+
+   83   CZ  ARG   5 0.17      88 HH21  ARG   5 0.12   0.204 
+
+   83   CZ  ARG   5 0.17      89 HH22  ARG   5 0.12   0.2059
+
+   84  NH1  ARG   5 0.155     85 HH11  ARG   5 0.12   0.1019
+
+   84  NH1  ARG   5 0.155     86 HH12  ARG   5 0.12   0.1006
+
+   84  NH1  ARG   5 0.155     87  NH2  ARG   5 0.155  0.231 
+
+   85 HH11  ARG   5 0.12      86 HH12  ARG   5 0.12   0.1717
+
+   87  NH2  ARG   5 0.155     88 HH21  ARG   5 0.12   0.1001
+
+   87  NH2  ARG   5 0.155     89 HH22  ARG   5 0.12   0.1018
+
+   88 HH21  ARG   5 0.12      89 HH22  ARG   5 0.12   0.1722
+
+   90
+   90    C  ARG   5 0.17      91   O1  ARG   5 0.152  0.125 
+
+   90    C  ARG   5 0.17      92   O2  ARG   5 0.152  0.1236
+
+   91   O1  ARG   5 0.152     92   O2  ARG   5 0.152  0.217 
+
+      
+no atoms found outside box
+
+
+GROMACS reminds you: "The only greatness for man is immortality." (James Dean)
+
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/check_info_traj.txt	Tue Jul 12 12:51:55 2022 +0000
@@ -0,0 +1,38 @@
+                 :-) GROMACS - gmx check, 2022-conda_forge (-:
+
+Executable:   /usr/local/bin.AVX2_256/gmx
+Data prefix:  /usr/local
+Working dir:  /tmp/tmpgswi37e1/job_working_directory/000/2/working
+Command line:
+  gmx check -f ./traj.xtc
+
+
+Reading frame       0 time    0.000   
+# Atoms  94
+Precision 0.001 (nm)
+
+Reading frame       1 time    0.100   
+Reading frame       2 time    0.200   
+Reading frame       3 time    0.300   
+Reading frame       4 time    0.400   
+Reading frame       5 time    0.500   
+Reading frame       6 time    0.600   
+Reading frame       7 time    0.700   
+Reading frame       8 time    0.800   
+Reading frame       9 time    0.900   
+Reading frame      10 time    1.000   
+Last frame         10 time    1.000   
+
+
+Item        #frames Timestep (ps)
+Step            11    0.1
+Time            11    0.1
+Lambda           0
+Coords          11    0.1
+Velocities       0
+Forces           0
+Box             11    0.1
+
+GROMACS reminds you: "Right Between the Eyes" (F. Zappa)
+
+Checking file ./traj.xtc
Binary file test-data/npt2.tpr has changed