Mercurial > repos > chemteam > gmx_sim

annotate test-data/check_compare_traj.txt @ 21:c0c9a5024177 draft default tip

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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 4bffc6aa89cd0e6d6435a6e571b3836eaab076f1
author chemteam
date Mon, 24 Oct 2022 22:35:05 +0000
parents 4c4f1761d31f
children
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20
4c4f1761d31f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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1 :-) GROMACS - gmx check, 2022-conda_forge (-:
4c4f1761d31f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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2
4c4f1761d31f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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3 Executable: /usr/local/bin.AVX2_256/gmx
4c4f1761d31f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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4 Data prefix: /usr/local
4c4f1761d31f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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5 Working dir: /tmp/tmpgswi37e1/job_working_directory/000/5/working
4c4f1761d31f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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6 Command line:
4c4f1761d31f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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7 gmx check -f ./traj1.xtc -f2 ./traj2.xtc -rmsd -tol 0.1 -abstol 0.1
4c4f1761d31f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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8
4c4f1761d31f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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9 Comparing trajectory files ./traj1.xtc and ./traj2.xtc
4c4f1761d31f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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11 Reading frame 0 time 0.000
4c4f1761d31f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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12 Reading frame 0 time 0.000
4c4f1761d31f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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13 Reading frame 1 time 0.100
4c4f1761d31f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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14 Reading frame 1 time 0.100
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15 Reading frame 2 time 0.200
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16 Reading frame 2 time 0.200
4c4f1761d31f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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17 Reading frame 3 time 0.300
4c4f1761d31f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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18 Reading frame 3 time 0.300
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19 Reading frame 4 time 0.400
4c4f1761d31f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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20 Reading frame 4 time 0.400
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21 Reading frame 5 time 0.500
4c4f1761d31f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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22 Reading frame 5 time 0.500
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23 Reading frame 6 time 0.600
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24 Reading frame 6 time 0.600
4c4f1761d31f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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25 Reading frame 7 time 0.700
4c4f1761d31f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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26 Reading frame 7 time 0.700
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27 Reading frame 8 time 0.800
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28 Reading frame 8 time 0.800
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29 Reading frame 9 time 0.900
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30 Reading frame 9 time 0.900
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31 Reading frame 10 time 1.000
4c4f1761d31f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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32 Reading frame 10 time 1.000
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33 Last frame 10 time 1.000
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35 Last frame 10 time 1.000
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37 GROMACS reminds you: "As always in life, people want a simple answer... and it's always wrong." (Marie Daly)
4c4f1761d31f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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40 x RMSD 0.135353
4c4f1761d31f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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42 x RMSD 0.150079
4c4f1761d31f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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44 x RMSD 0.161998
4c4f1761d31f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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45
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46 x RMSD 0.186695
4c4f1761d31f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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47
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48 x RMSD 0.201164
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50 x RMSD 0.222255
4c4f1761d31f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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51
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52 x RMSD 0.242077
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54 x RMSD 0.259343
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56 x RMSD 0.260618
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58 x RMSD 0.256508
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60 x RMSD 0.256135
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61
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62 Both files read correctly