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Commit 9d9d7cb9 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
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update example log files

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examples/USER/misc/bond_react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.1
+ 25
− 20
View file @ 9d9d7cb9
...@@ -84,7 +84,9 @@ thermo 50 ...@@ -84,7 +84,9 @@ thermo 50
# dump 1 all xyz 100 test_vis.xyz # dump 1 all xyz 100 test_vis.xyz
fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 5 mol3 mol4 rxn1_stp2_map fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map
WARNING: An atom in 'react #1' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489)
WARNING: An atom in 'react #2' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489)
dynamic group bond_react_MASTER_group defined dynamic group bond_react_MASTER_group defined
dynamic group statted_grp defined dynamic group statted_grp defined
dynamic group bond_react_MASTER_group defined dynamic group bond_react_MASTER_group defined
...@@ -132,39 +134,42 @@ Per MPI rank memory allocation (min/avg/max) = 209.1 | 209.1 | 209.1 Mbytes ...@@ -132,39 +134,42 @@ Per MPI rank memory allocation (min/avg/max) = 209.1 | 209.1 | 209.1 Mbytes
Step Temp Press Density f_myrxns[1] f_myrxns[2] Step Temp Press Density f_myrxns[1] f_myrxns[2]
0 800 3666.3948 0.80366765 0 0 0 800 3666.3948 0.80366765 0 0
50 673.95238 -9670.9169 0.80366765 31 0 50 673.95238 -9670.9169 0.80366765 31 0
100 693.69241 -4696.4359 0.80366765 57 22 100 697.22819 -4624.0512 0.80366765 57 22
150 715.44689 -14740.892 0.80366765 77 50 150 723.60507 -17175.571 0.80366765 76 48
200 721.16898 -1411.95 0.80366765 84 66 200 736.71277 -12961.963 0.80366765 84 64
Loop time of 107.389 on 1 procs for 200 steps with 35200 atoms Loop time of 102.825 on 1 procs for 200 steps with 35200 atoms
Performance: 0.161 ns/day, 149.151 hours/ns, 1.862 timesteps/s Performance: 0.168 ns/day, 142.812 hours/ns, 1.945 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 27.191 | 27.191 | 27.191 | 0.0 | 25.32 Pair | 27.193 | 27.193 | 27.193 | 0.0 | 26.45
Bond | 11.46 | 11.46 | 11.46 | 0.0 | 10.67 Bond | 11.324 | 11.324 | 11.324 | 0.0 | 11.01
Kspace | 4.2507 | 4.2507 | 4.2507 | 0.0 | 3.96 Kspace | 4.1878 | 4.1878 | 4.1878 | 0.0 | 4.07
Neigh | 55.544 | 55.544 | 55.544 | 0.0 | 51.72 Neigh | 54.724 | 54.724 | 54.724 | 0.0 | 53.22
Comm | 0.41715 | 0.41715 | 0.41715 | 0.0 | 0.39 Comm | 0.40662 | 0.40662 | 0.40662 | 0.0 | 0.40
Output | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.00 Output | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.00
Modify | 8.4756 | 8.4756 | 8.4756 | 0.0 | 7.89 Modify | 4.9422 | 4.9422 | 4.9422 | 0.0 | 4.81
Other | | 0.04897 | | | 0.05 Other | | 0.04545 | | | 0.04
Nlocal: 35200 ave 35200 max 35200 min Nlocal: 35200 ave 35200 max 35200 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 38406 ave 38406 max 38406 min Nghost: 38403 ave 38403 max 38403 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 6.92787e+06 ave 6.92787e+06 max 6.92787e+06 min Neighs: 6.9281e+06 ave 6.9281e+06 max 6.9281e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 6927872 Total # of neighbors = 6928101
Ave neighs/atom = 196.815 Ave neighs/atom = 196.821
Ave special neighs/atom = 9.83489 Ave special neighs/atom = 9.83727
Neighbor list builds = 200 Neighbor list builds = 200
Dangerous builds = 0 Dangerous builds = 0
# write_restart restart_longrun # write_restart restart_longrun
# write_data restart_longrun.data # write_data restart_longrun.data
Total wall time: 0:01:48
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:01:43
examples/USER/misc/bond_react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.4
+ 30
− 25
View file @ 9d9d7cb9
...@@ -84,7 +84,9 @@ thermo 50 ...@@ -84,7 +84,9 @@ thermo 50
# dump 1 all xyz 100 test_vis.xyz # dump 1 all xyz 100 test_vis.xyz
fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 5 mol3 mol4 rxn1_stp2_map fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map
WARNING: An atom in 'react #1' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489)
WARNING: An atom in 'react #2' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489)
dynamic group bond_react_MASTER_group defined dynamic group bond_react_MASTER_group defined
dynamic group statted_grp defined dynamic group statted_grp defined
dynamic group bond_react_MASTER_group defined dynamic group bond_react_MASTER_group defined
...@@ -132,39 +134,42 @@ Per MPI rank memory allocation (min/avg/max) = 81.11 | 81.13 | 81.15 Mbytes ...@@ -132,39 +134,42 @@ Per MPI rank memory allocation (min/avg/max) = 81.11 | 81.13 | 81.15 Mbytes
Step Temp Press Density f_myrxns[1] f_myrxns[2] Step Temp Press Density f_myrxns[1] f_myrxns[2]
0 800 3666.3948 0.80366765 0 0 0 800 3666.3948 0.80366765 0 0
50 673.95238 -9670.9169 0.80366765 31 0 50 673.95238 -9670.9169 0.80366765 31 0
100 693.69241 -4696.4359 0.80366765 57 22 100 697.22819 -4624.0512 0.80366765 57 22
150 715.43654 -14742.205 0.80366765 77 50 150 724.40407 -17166.729 0.80366765 76 49
200 721.1906 -1411.4303 0.80366765 84 66 200 737.28582 -12968.224 0.80366765 84 65
Loop time of 56.2311 on 4 procs for 200 steps with 35200 atoms Loop time of 51.171 on 4 procs for 200 steps with 35200 atoms
Performance: 0.307 ns/day, 78.099 hours/ns, 3.557 timesteps/s Performance: 0.338 ns/day, 71.071 hours/ns, 3.908 timesteps/s
99.1% CPU use with 4 MPI tasks x 1 OpenMP threads 98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 13.86 | 14.034 | 14.406 | 5.8 | 24.96 Pair | 12.926 | 13.247 | 13.493 | 6.7 | 25.89
Bond | 5.5592 | 5.5952 | 5.6492 | 1.4 | 9.95 Bond | 5.2132 | 5.2733 | 5.3367 | 1.9 | 10.31
Kspace | 2.3969 | 2.7523 | 2.9203 | 12.5 | 4.89 Kspace | 2.3601 | 2.6534 | 3.0067 | 16.0 | 5.19
Neigh | 27.265 | 27.268 | 27.271 | 0.0 | 48.49 Neigh | 25.93 | 25.934 | 25.937 | 0.1 | 50.68
Comm | 0.75523 | 0.77355 | 0.79381 | 1.7 | 1.38 Comm | 0.73273 | 0.75464 | 0.78505 | 2.3 | 1.47
Output | 0.00051904 | 0.0007363 | 0.0013669 | 0.0 | 0.00 Output | 0.00045228 | 0.00067407 | 0.0013323 | 0.0 | 0.00
Modify | 5.7629 | 5.7634 | 5.7641 | 0.0 | 10.25 Modify | 3.2682 | 3.2686 | 3.2692 | 0.0 | 6.39
Other | | 0.04441 | | | 0.08 Other | | 0.03995 | | | 0.08
Nlocal: 8800 ave 8912 max 8666 min Nlocal: 8800 ave 8913 max 8652 min
Histogram: 1 0 0 1 0 0 0 0 1 1 Histogram: 1 0 0 0 1 0 0 0 1 1
Nghost: 18358.8 ave 18432 max 18189 min Nghost: 18366 ave 18461 max 18190 min
Histogram: 1 0 0 0 0 0 0 0 1 2 Histogram: 1 0 0 0 0 0 0 1 1 1
Neighs: 1.73197e+06 ave 1.77209e+06 max 1.68475e+06 min Neighs: 1.73203e+06 ave 1.77261e+06 max 1.68165e+06 min
Histogram: 1 0 1 0 0 0 0 0 0 2 Histogram: 1 0 1 0 0 0 0 0 0 2
Total # of neighbors = 6927873 Total # of neighbors = 6928132
Ave neighs/atom = 196.815 Ave neighs/atom = 196.822
Ave special neighs/atom = 9.83489 Ave special neighs/atom = 9.83608
Neighbor list builds = 200 Neighbor list builds = 200
Dangerous builds = 0 Dangerous builds = 0
# write_restart restart_longrun # write_restart restart_longrun
# write_data restart_longrun.data # write_data restart_longrun.data
Total wall time: 0:00:57
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:52
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