view test-data/check_compare_topology.txt @ 3:1f98845f4df4 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 12:51:18 +0000
parents
children
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                 :-) 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