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update log files for crack and deposit examples

This commit is contained in:
Axel Kohlmeyer 2018-11-28 16:01:42 -05:00
parent 98c8f22046
commit 3ce61c42d6
9 changed files with 206 additions and 150 deletions
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0
examples/controller/in.controller Executable file → Normal file
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37
examples/crack/log.5Oct16.crack.g++.1 → examples/crack/log.27Nov18.crack.g++.1
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@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016) LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 2d LJ crack simulation # 2d LJ crack simulation
dimension 2 dimension 2
@ -18,6 +19,7 @@ Created orthogonal box = (0 0 -0.278569) to (111.428 77.1994 0.278569)
1 by 1 by 1 MPI processor grid 1 by 1 by 1 MPI processor grid
create_atoms 1 box create_atoms 1 box
Created 8141 atoms Created 8141 atoms
Time spent = 0.00162196 secs
mass 1 1.0 mass 1 1.0
mass 2 1.0 mass 2 1.0
@ -76,7 +78,7 @@ fix 2 boundary setforce NULL 0.0 0.0
timestep 0.003 timestep 0.003
thermo 200 thermo 200
thermo_modify temp new thermo_modify temp new
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
neigh_modify exclude type 2 3 neigh_modify exclude type 2 3
@ -90,13 +92,18 @@ neigh_modify exclude type 2 3
run 5000 run 5000
Neighbor list info ... Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes update every 1 steps, delay 5 steps, check yes
max neighbors/atom: 2000, page size: 100000 max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8 master list distance cutoff = 2.8
ghost atom cutoff = 2.8 ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 80 56 1 binsize = 1.4, bins = 80 56 1
Memory usage per processor = 2.48017 Mbytes 1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/2d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.112 | 3.112 | 3.112 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
0 0.065651733 -3.2595015 0 -3.1987287 -0.036239172 8605.5917 0 0.065651733 -3.2595015 0 -3.1987287 -0.036239172 8605.5917
200 0.060086376 -3.2531936 0 -3.1975725 -0.23125026 8638.8101 200 0.060086376 -3.2531936 0 -3.1975725 -0.23125026 8638.8101
@ -124,20 +131,20 @@ Step Temp E_pair E_mol TotEng Press Volume
4600 0.086766447 -3.0437627 0 -2.9634443 -1.0208785 9361.9925 4600 0.086766447 -3.0437627 0 -2.9634443 -1.0208785 9361.9925
4800 0.088195149 -3.0328502 0 -2.9512093 -1.0272063 9395.6122 4800 0.088195149 -3.0328502 0 -2.9512093 -1.0272063 9395.6122
5000 0.089415266 -3.0228825 0 -2.9401122 -1.0215336 9436.1637 5000 0.089415266 -3.0228825 0 -2.9401122 -1.0215336 9436.1637
Loop time of 6.89346 on 1 procs for 5000 steps with 8141 atoms Loop time of 7.02888 on 1 procs for 5000 steps with 8141 atoms
Performance: 188004.255 tau/day, 725.325 timesteps/s Performance: 184382.046 tau/day, 711.350 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.8% 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 | 5.8036 | 5.8036 | 5.8036 | 0.0 | 84.19 Pair | 5.8668 | 5.8668 | 5.8668 | 0.0 | 83.47
Neigh | 0.37434 | 0.37434 | 0.37434 | 0.0 | 5.43 Neigh | 0.29717 | 0.29717 | 0.29717 | 0.0 | 4.23
Comm | 0.004128 | 0.004128 | 0.004128 | 0.0 | 0.06 Comm | 0.0045955 | 0.0045955 | 0.0045955 | 0.0 | 0.07
Output | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.01 Output | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.02
Modify | 0.53619 | 0.53619 | 0.53619 | 0.0 | 7.78 Modify | 0.65277 | 0.65277 | 0.65277 | 0.0 | 9.29
Other | | 0.1744 | | | 2.53 Other | | 0.2064 | | | 2.94
Nlocal: 8141 ave 8141 max 8141 min Nlocal: 8141 ave 8141 max 8141 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -150,4 +157,4 @@ Total # of neighbors = 71389
Ave neighs/atom = 8.76907 Ave neighs/atom = 8.76907
Neighbor list builds = 100 Neighbor list builds = 100
Dangerous builds = 0 Dangerous builds = 0
Total wall time: 0:00:06 Total wall time: 0:00:07

37
examples/crack/log.5Oct16.crack.g++.4 → examples/crack/log.27Nov18.crack.g++.4
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@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016) LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 2d LJ crack simulation # 2d LJ crack simulation
dimension 2 dimension 2
@ -18,6 +19,7 @@ Created orthogonal box = (0 0 -0.278569) to (111.428 77.1994 0.278569)
2 by 2 by 1 MPI processor grid 2 by 2 by 1 MPI processor grid
create_atoms 1 box create_atoms 1 box
Created 8141 atoms Created 8141 atoms
Time spent = 0.00064826 secs
mass 1 1.0 mass 1 1.0
mass 2 1.0 mass 2 1.0
@ -76,7 +78,7 @@ fix 2 boundary setforce NULL 0.0 0.0
timestep 0.003 timestep 0.003
thermo 200 thermo 200
thermo_modify temp new thermo_modify temp new
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
neigh_modify exclude type 2 3 neigh_modify exclude type 2 3
@ -90,13 +92,18 @@ neigh_modify exclude type 2 3
run 5000 run 5000
Neighbor list info ... Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes update every 1 steps, delay 5 steps, check yes
max neighbors/atom: 2000, page size: 100000 max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8 master list distance cutoff = 2.8
ghost atom cutoff = 2.8 ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 80 56 1 binsize = 1.4, bins = 80 56 1
Memory usage per processor = 2.48163 Mbytes 1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/2d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.069 | 3.069 | 3.069 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
0 0.065993465 -3.2595015 0 -3.1984123 -0.035939913 8605.5917 0 0.065993465 -3.2595015 0 -3.1984123 -0.035939913 8605.5917
200 0.060035253 -3.2531886 0 -3.1976149 -0.22757684 8638.5331 200 0.060035253 -3.2531886 0 -3.1976149 -0.22757684 8638.5331
@ -124,20 +131,20 @@ Step Temp E_pair E_mol TotEng Press Volume
4600 0.088763719 -3.0446018 0 -2.9624346 -1.027693 9391.6949 4600 0.088763719 -3.0446018 0 -2.9624346 -1.027693 9391.6949
4800 0.089467982 -3.0337452 0 -2.950926 -1.0232092 9427.4155 4800 0.089467982 -3.0337452 0 -2.950926 -1.0232092 9427.4155
5000 0.089910902 -3.0237571 0 -2.9405279 -1.0174796 9452.031 5000 0.089910902 -3.0237571 0 -2.9405279 -1.0174796 9452.031
Loop time of 1.97398 on 4 procs for 5000 steps with 8141 atoms Loop time of 2.06204 on 4 procs for 5000 steps with 8141 atoms
Performance: 656540.037 tau/day, 2532.948 timesteps/s Performance: 628504.111 tau/day, 2424.784 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads 97.8% 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 | 1.4909 | 1.5203 | 1.5671 | 2.3 | 77.02 Pair | 1.4844 | 1.5266 | 1.5909 | 3.6 | 74.03
Neigh | 0.10125 | 0.10271 | 0.10657 | 0.7 | 5.20 Neigh | 0.081047 | 0.085878 | 0.093027 | 1.5 | 4.16
Comm | 0.076516 | 0.13066 | 0.15771 | 8.8 | 6.62 Comm | 0.12993 | 0.19571 | 0.25179 | 11.6 | 9.49
Output | 0.00077796 | 0.00082064 | 0.00091672 | 0.2 | 0.04 Output | 0.00072265 | 0.00096798 | 0.0016601 | 0.0 | 0.05
Modify | 0.13725 | 0.14082 | 0.14325 | 0.6 | 7.13 Modify | 0.16787 | 0.17024 | 0.17234 | 0.4 | 8.26
Other | | 0.07865 | | | 3.98 Other | | 0.0826 | | | 4.01
Nlocal: 2035.25 ave 2064 max 2015 min Nlocal: 2035.25 ave 2064 max 2015 min
Histogram: 1 1 0 0 0 1 0 0 0 1 Histogram: 1 1 0 0 0 1 0 0 0 1
@ -150,4 +157,4 @@ Total # of neighbors = 71400
Ave neighs/atom = 8.77042 Ave neighs/atom = 8.77042
Neighbor list builds = 106 Neighbor list builds = 106
Dangerous builds = 0 Dangerous builds = 0
Total wall time: 0:00:01 Total wall time: 0:00:02

39
examples/deposit/log.5Oct16.deposit.atom.g++.1 → examples/deposit/log.27Nov18.deposit.atom.g++.1
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@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016) LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# sample surface deposition script for atoms # sample surface deposition script for atoms
units lj units lj
@ -15,6 +16,7 @@ Created orthogonal box = (0 0 0) to (7.93701 7.93701 15.874)
region substrate block INF INF INF INF INF 3 region substrate block INF INF INF INF INF 3
create_atoms 1 region substrate create_atoms 1 region substrate
Created 350 atoms Created 350 atoms
Time spent = 0.000444174 secs
pair_style lj/cut 2.5 pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 pair_coeff * * 1.0 1.0
@ -30,7 +32,7 @@ group mobile region mobile
150 atoms in group mobile 150 atoms in group mobile
compute add addatoms temp compute add addatoms temp
compute_modify add dynamic yes extra 0 compute_modify add dynamic/dof yes extra/dof 0
fix 1 addatoms nve fix 1 addatoms nve
fix 2 mobile langevin 1.0 1.0 0.1 587283 fix 2 mobile langevin 1.0 1.0 0.1 587283
@ -43,7 +45,7 @@ fix 5 addatoms wall/reflect zhi EDGE
thermo_style custom step atoms temp epair etotal press thermo_style custom step atoms temp epair etotal press
thermo 100 thermo 100
thermo_modify temp add thermo_modify temp add
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
#dump 1 all atom 50 dump.deposit.atom #dump 1 all atom 50 dump.deposit.atom
@ -55,13 +57,18 @@ WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474
run 10000 run 10000
Neighbor list info ... Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000 max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.3 master list distance cutoff = 5.3
ghost atom cutoff = 5.3 ghost atom cutoff = 5.3
binsize = 2.65 -> bins = 3 3 6 binsize = 2.65, bins = 3 3 6
Memory usage per processor = 2.54053 Mbytes 1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.126 | 3.126 | 3.126 Mbytes
Step Atoms Temp E_pair TotEng Press Step Atoms Temp E_pair TotEng Press
0 350 0 -6.9215833 -6.9215833 -1.0052629 0 350 0 -6.9215833 -6.9215833 -1.0052629
100 351 0.83994737 -6.3459678 -6.3423783 -0.12047746 100 351 0.83994737 -6.3459678 -6.3423783 -0.12047746
@ -164,20 +171,20 @@ Step Atoms Temp E_pair TotEng Press
9800 448 0.97167962 -5.185173 -4.8663406 -0.56989109 9800 448 0.97167962 -5.185173 -4.8663406 -0.56989109
9900 449 1.0038671 -5.1540302 -4.8220162 -0.56356384 9900 449 1.0038671 -5.1540302 -4.8220162 -0.56356384
10000 450 0.95642062 -5.2046982 -4.8858913 -0.70500643 10000 450 0.95642062 -5.2046982 -4.8858913 -0.70500643
Loop time of 5.63963 on 1 procs for 10000 steps with 450 atoms Loop time of 6.17726 on 1 procs for 10000 steps with 450 atoms
Performance: 766007.688 tau/day, 1773.166 timesteps/s Performance: 699339.360 tau/day, 1618.841 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.0% 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 | 3.1973 | 3.1973 | 3.1973 | 0.0 | 56.69 Pair | 3.1708 | 3.1708 | 3.1708 | 0.0 | 51.33
Neigh | 2.1646 | 2.1646 | 2.1646 | 0.0 | 38.38 Neigh | 2.6376 | 2.6376 | 2.6376 | 0.0 | 42.70
Comm | 0.11922 | 0.11922 | 0.11922 | 0.0 | 2.11 Comm | 0.18927 | 0.18927 | 0.18927 | 0.0 | 3.06
Output | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.01 Output | 0.0013239 | 0.0013239 | 0.0013239 | 0.0 | 0.02
Modify | 0.11702 | 0.11702 | 0.11702 | 0.0 | 2.07 Modify | 0.13663 | 0.13663 | 0.13663 | 0.0 | 2.21
Other | | 0.04063 | | | 0.72 Other | | 0.04162 | | | 0.67
Nlocal: 450 ave 450 max 450 min Nlocal: 450 ave 450 max 450 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -190,4 +197,4 @@ Total # of neighbors = 29176
Ave neighs/atom = 64.8356 Ave neighs/atom = 64.8356
Neighbor list builds = 1143 Neighbor list builds = 1143
Dangerous builds = 0 Dangerous builds = 0
Total wall time: 0:00:05 Total wall time: 0:00:06

39
examples/deposit/log.5Oct16.deposit.atom.g++.4 → examples/deposit/log.27Nov18.deposit.atom.g++.4
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@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016) LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# sample surface deposition script for atoms # sample surface deposition script for atoms
units lj units lj
@ -15,6 +16,7 @@ Created orthogonal box = (0 0 0) to (7.93701 7.93701 15.874)
region substrate block INF INF INF INF INF 3 region substrate block INF INF INF INF INF 3
create_atoms 1 region substrate create_atoms 1 region substrate
Created 350 atoms Created 350 atoms
Time spent = 0.000353813 secs
pair_style lj/cut 2.5 pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 pair_coeff * * 1.0 1.0
@ -30,7 +32,7 @@ group mobile region mobile
150 atoms in group mobile 150 atoms in group mobile
compute add addatoms temp compute add addatoms temp
compute_modify add dynamic yes extra 0 compute_modify add dynamic/dof yes extra/dof 0
fix 1 addatoms nve fix 1 addatoms nve
fix 2 mobile langevin 1.0 1.0 0.1 587283 fix 2 mobile langevin 1.0 1.0 0.1 587283
@ -43,7 +45,7 @@ fix 5 addatoms wall/reflect zhi EDGE
thermo_style custom step atoms temp epair etotal press thermo_style custom step atoms temp epair etotal press
thermo 100 thermo 100
thermo_modify temp add thermo_modify temp add
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
#dump 1 all atom 50 dump.deposit.atom #dump 1 all atom 50 dump.deposit.atom
@ -55,13 +57,18 @@ WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474
run 10000 run 10000
Neighbor list info ... Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000 max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.3 master list distance cutoff = 5.3
ghost atom cutoff = 5.3 ghost atom cutoff = 5.3
binsize = 2.65 -> bins = 3 3 6 binsize = 2.65, bins = 3 3 6
Memory usage per processor = 2.60645 Mbytes 1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 0.4396 | 2.389 | 3.192 Mbytes
Step Atoms Temp E_pair TotEng Press Step Atoms Temp E_pair TotEng Press
0 350 0 -6.9215833 -6.9215833 -1.0052629 0 350 0 -6.9215833 -6.9215833 -1.0052629
100 351 0.83994737 -6.3596932 -6.3561037 -0.10696131 100 351 0.83994737 -6.3596932 -6.3561037 -0.10696131
@ -164,20 +171,20 @@ Step Atoms Temp E_pair TotEng Press
9800 448 1.187781 -5.1672598 -4.7775192 -0.55482592 9800 448 1.187781 -5.1672598 -4.7775192 -0.55482592
9900 449 0.99538785 -5.1593424 -4.8301329 -0.5886329 9900 449 0.99538785 -5.1593424 -4.8301329 -0.5886329
10000 450 0.95030539 -5.1408028 -4.8240344 -0.4992403 10000 450 0.95030539 -5.1408028 -4.8240344 -0.4992403
Loop time of 4.38653 on 4 procs for 10000 steps with 450 atoms Loop time of 5.30178 on 4 procs for 10000 steps with 450 atoms
Performance: 984832.436 tau/day, 2279.705 timesteps/s Performance: 814820.053 tau/day, 1886.158 timesteps/s
98.5% CPU use with 4 MPI tasks x no OpenMP threads 94.8% 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 | 0.0022979 | 0.81396 | 2.0831 | 95.7 | 18.56 Pair | 0.0030358 | 0.8503 | 2.2484 | 100.1 | 16.04
Neigh | 0.0083807 | 0.57856 | 1.7676 | 93.7 | 13.19 Neigh | 0.0085447 | 0.74813 | 2.3721 | 111.4 | 14.11
Comm | 0.3792 | 2.1868 | 3.8575 | 85.0 | 49.85 Comm | 0.50519 | 2.6696 | 4.6851 | 95.8 | 50.35
Output | 0.001919 | 0.008881 | 0.025856 | 10.5 | 0.20 Output | 0.0024836 | 0.012219 | 0.029616 | 9.5 | 0.23
Modify | 0.0053477 | 0.035994 | 0.08146 | 16.2 | 0.82 Modify | 0.014966 | 0.047625 | 0.094656 | 14.8 | 0.90
Other | | 0.7623 | | | 17.38 Other | | 0.9739 | | | 18.37
Nlocal: 112.5 ave 250 max 9 min Nlocal: 112.5 ave 250 max 9 min
Histogram: 2 0 0 0 0 0 1 0 0 1 Histogram: 2 0 0 0 0 0 1 0 0 1
@ -190,4 +197,4 @@ Total # of neighbors = 29661
Ave neighs/atom = 65.9133 Ave neighs/atom = 65.9133
Neighbor list builds = 1164 Neighbor list builds = 1164
Dangerous builds = 0 Dangerous builds = 0
Total wall time: 0:00:04 Total wall time: 0:00:05

51
examples/deposit/log.5Oct16.deposit.molecule.g++.1 → examples/deposit/log.27Nov18.deposit.molecule.g++.1
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@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016) LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# sample surface deposition script for molecules # sample surface deposition script for molecules
units lj units lj
@ -15,6 +16,7 @@ Created orthogonal box = (0 0 0) to (7.93701 7.93701 15.874)
region substrate block INF INF INF INF INF 3 region substrate block INF INF INF INF INF 3
create_atoms 1 region substrate create_atoms 1 region substrate
Created 350 atoms Created 350 atoms
Time spent = 0.000686646 secs
pair_style lj/cut 2.5 pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 pair_coeff * * 1.0 1.0
@ -33,7 +35,7 @@ group mobile region mobile
150 atoms in group mobile 150 atoms in group mobile
compute add addatoms temp compute add addatoms temp
compute_modify add dynamic yes extra 0 compute_modify add dynamic/dof yes extra/dof 0
fix 1 addatoms nve fix 1 addatoms nve
fix 2 mobile langevin 0.1 0.1 0.1 587283 fix 2 mobile langevin 0.1 0.1 0.1 587283
@ -41,11 +43,11 @@ fix 3 mobile nve
molecule dimer molecule.dimer molecule dimer molecule.dimer
Read molecule dimer: Read molecule dimer:
2 atoms with 3 types 2 atoms with max type 3
1 bonds with 1 types 1 bonds with max type 1
0 angles with 0 types 0 angles with max type 0
0 dihedrals with 0 types 0 dihedrals with max type 0
0 impropers with 0 types 0 impropers with max type 0
region slab block 0 5 0 5 8 9 region slab block 0 5 0 5 8 9
fix 4 addatoms deposit 100 0 100 12345 region slab near 1.0 mol dimer vz -1.0 -1.0 fix 4 addatoms deposit 100 0 100 12345 region slab near 1.0 mol dimer vz -1.0 -1.0
fix 5 addatoms wall/reflect zhi EDGE fix 5 addatoms wall/reflect zhi EDGE
@ -53,7 +55,7 @@ fix 5 addatoms wall/reflect zhi EDGE
thermo_style custom step atoms temp epair etotal press thermo_style custom step atoms temp epair etotal press
thermo 100 thermo 100
thermo_modify temp add lost/bond ignore lost warn thermo_modify temp add lost/bond ignore lost warn
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
#dump 1 all atom 50 dump.deposit.atom #dump 1 all atom 50 dump.deposit.atom
@ -65,13 +67,18 @@ WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474
run 10000 run 10000
Neighbor list info ... Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000 max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.3 master list distance cutoff = 5.3
ghost atom cutoff = 5.3 ghost atom cutoff = 5.3
binsize = 2.65 -> bins = 3 3 6 binsize = 2.65, bins = 3 3 6
Memory usage per processor = 3.56565 Mbytes 1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.152 | 4.152 | 4.152 Mbytes
Step Atoms Temp E_pair TotEng Press Step Atoms Temp E_pair TotEng Press
0 350 0 -6.9215833 -6.9215833 -1.0052629 0 350 0 -6.9215833 -6.9215833 -1.0052629
100 352 0.83994737 -6.8875167 -6.8803581 -0.73353914 100 352 0.83994737 -6.8875167 -6.8803581 -0.73353914
@ -174,21 +181,21 @@ Step Atoms Temp E_pair TotEng Press
9800 546 0.26835398 -7.2214231 -6.8757262 -0.86029096 9800 546 0.26835398 -7.2214231 -6.8757262 -0.86029096
9900 548 0.31676744 -7.264604 -6.884266 -0.74053962 9900 548 0.31676744 -7.264604 -6.884266 -0.74053962
10000 550 0.31368419 -7.2759575 -6.8979611 -0.76153366 10000 550 0.31368419 -7.2759575 -6.8979611 -0.76153366
Loop time of 6.51779 on 1 procs for 10000 steps with 550 atoms Loop time of 7.42799 on 1 procs for 10000 steps with 550 atoms
Performance: 662801.655 tau/day, 1534.263 timesteps/s Performance: 581583.611 tau/day, 1346.258 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.8% 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 | 4.0744 | 4.0744 | 4.0744 | 0.0 | 62.51 Pair | 4.1961 | 4.1961 | 4.1961 | 0.0 | 56.49
Bond | 0.01209 | 0.01209 | 0.01209 | 0.0 | 0.19 Bond | 0.011222 | 0.011222 | 0.011222 | 0.0 | 0.15
Neigh | 2.1316 | 2.1316 | 2.1316 | 0.0 | 32.70 Neigh | 2.8258 | 2.8258 | 2.8258 | 0.0 | 38.04
Comm | 0.13266 | 0.13266 | 0.13266 | 0.0 | 2.04 Comm | 0.20406 | 0.20406 | 0.20406 | 0.0 | 2.75
Output | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.01 Output | 0.0014198 | 0.0014198 | 0.0014198 | 0.0 | 0.02
Modify | 0.12403 | 0.12403 | 0.12403 | 0.0 | 1.90 Modify | 0.14606 | 0.14606 | 0.14606 | 0.0 | 1.97
Other | | 0.04216 | | | 0.65 Other | | 0.04341 | | | 0.58
Nlocal: 550 ave 550 max 550 min Nlocal: 550 ave 550 max 550 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -202,4 +209,4 @@ Ave neighs/atom = 72.2
Ave special neighs/atom = 0.363636 Ave special neighs/atom = 0.363636
Neighbor list builds = 877 Neighbor list builds = 877
Dangerous builds = 0 Dangerous builds = 0
Total wall time: 0:00:06 Total wall time: 0:00:07

51
examples/deposit/log.5Oct16.deposit.molecule.g++.4 → examples/deposit/log.27Nov18.deposit.molecule.g++.4
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016) LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# sample surface deposition script for molecules # sample surface deposition script for molecules
units lj units lj
@ -15,6 +16,7 @@ Created orthogonal box = (0 0 0) to (7.93701 7.93701 15.874)
region substrate block INF INF INF INF INF 3 region substrate block INF INF INF INF INF 3
create_atoms 1 region substrate create_atoms 1 region substrate
Created 350 atoms Created 350 atoms
Time spent = 0.000594139 secs
pair_style lj/cut 2.5 pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 pair_coeff * * 1.0 1.0
@ -33,7 +35,7 @@ group mobile region mobile
150 atoms in group mobile 150 atoms in group mobile
compute add addatoms temp compute add addatoms temp
compute_modify add dynamic yes extra 0 compute_modify add dynamic/dof yes extra/dof 0
fix 1 addatoms nve fix 1 addatoms nve
fix 2 mobile langevin 0.1 0.1 0.1 587283 fix 2 mobile langevin 0.1 0.1 0.1 587283
@ -41,11 +43,11 @@ fix 3 mobile nve
molecule dimer molecule.dimer molecule dimer molecule.dimer
Read molecule dimer: Read molecule dimer:
2 atoms with 3 types 2 atoms with max type 3
1 bonds with 1 types 1 bonds with max type 1
0 angles with 0 types 0 angles with max type 0
0 dihedrals with 0 types 0 dihedrals with max type 0
0 impropers with 0 types 0 impropers with max type 0
region slab block 0 5 0 5 8 9 region slab block 0 5 0 5 8 9
fix 4 addatoms deposit 100 0 100 12345 region slab near 1.0 mol dimer vz -1.0 -1.0 fix 4 addatoms deposit 100 0 100 12345 region slab near 1.0 mol dimer vz -1.0 -1.0
fix 5 addatoms wall/reflect zhi EDGE fix 5 addatoms wall/reflect zhi EDGE
@ -53,7 +55,7 @@ fix 5 addatoms wall/reflect zhi EDGE
thermo_style custom step atoms temp epair etotal press thermo_style custom step atoms temp epair etotal press
thermo 100 thermo 100
thermo_modify temp add lost/bond ignore lost warn thermo_modify temp add lost/bond ignore lost warn
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
#dump 1 all atom 50 dump.deposit.atom #dump 1 all atom 50 dump.deposit.atom
@ -65,13 +67,18 @@ WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474
run 10000 run 10000
Neighbor list info ... Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000 max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.3 master list distance cutoff = 5.3
ghost atom cutoff = 5.3 ghost atom cutoff = 5.3
binsize = 2.65 -> bins = 3 3 6 binsize = 2.65, bins = 3 3 6
Memory usage per processor = 3.63985 Mbytes 1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 0.441 | 3.16 | 4.226 Mbytes
Step Atoms Temp E_pair TotEng Press Step Atoms Temp E_pair TotEng Press
0 350 0 -6.9215833 -6.9215833 -1.0052629 0 350 0 -6.9215833 -6.9215833 -1.0052629
100 352 0.83994737 -6.8946578 -6.8874992 -0.73775337 100 352 0.83994737 -6.8946578 -6.8874992 -0.73775337
@ -174,21 +181,21 @@ Step Atoms Temp E_pair TotEng Press
9800 546 0.28129876 -7.3140275 -6.9098746 -0.82726219 9800 546 0.28129876 -7.3140275 -6.9098746 -0.82726219
9900 548 0.28891495 -7.3235633 -6.9092268 -0.88128702 9900 548 0.28891495 -7.3235633 -6.9092268 -0.88128702
10000 550 0.29861445 -7.3507915 -6.9161229 -0.73192335 10000 550 0.29861445 -7.3507915 -6.9161229 -0.73192335
Loop time of 5.59197 on 4 procs for 10000 steps with 550 atoms Loop time of 6.59998 on 4 procs for 10000 steps with 550 atoms
Performance: 772536.289 tau/day, 1788.278 timesteps/s Performance: 654547.468 tau/day, 1515.156 timesteps/s
98.4% CPU use with 4 MPI tasks x no OpenMP threads 95.1% 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 | 0.0012441 | 1.0454 | 2.9987 | 119.8 | 18.70 Pair | 0.0020502 | 1.124 | 3.2865 | 126.5 | 17.03
Bond | 0.0012348 | 0.0039268 | 0.010973 | 6.5 | 0.07 Bond | 0.0019848 | 0.0045845 | 0.011024 | 5.5 | 0.07
Neigh | 0.0049584 | 0.57381 | 1.8059 | 96.8 | 10.26 Neigh | 0.0055914 | 0.79469 | 2.5826 | 118.4 | 12.04
Comm | 0.62167 | 2.892 | 5.0562 | 98.9 | 51.72 Comm | 0.541 | 3.3411 | 6.0178 | 116.5 | 50.62
Output | 0.0021472 | 0.014835 | 0.048822 | 16.2 | 0.27 Output | 0.0026808 | 0.018505 | 0.055692 | 15.9 | 0.28
Modify | 0.0069871 | 0.038206 | 0.074167 | 15.4 | 0.68 Modify | 0.017398 | 0.054306 | 0.10289 | 15.9 | 0.82
Other | | 1.024 | | | 18.31 Other | | 1.263 | | | 19.13
Nlocal: 137.5 ave 299 max 2 min Nlocal: 137.5 ave 299 max 2 min
Histogram: 2 0 0 0 0 0 0 1 0 1 Histogram: 2 0 0 0 0 0 0 1 0 1
@ -202,4 +209,4 @@ Ave neighs/atom = 71.9345
Ave special neighs/atom = 0.363636 Ave special neighs/atom = 0.363636
Neighbor list builds = 884 Neighbor list builds = 884
Dangerous builds = 0 Dangerous builds = 0
Total wall time: 0:00:05 Total wall time: 0:00:06

51
examples/deposit/log.5Oct16.deposit.molecule.shake.g++.1 → examples/deposit/log.27Nov18.deposit.molecule.shake.g++.1
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016) LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# sample surface deposition script for molecules # sample surface deposition script for molecules
units lj units lj
@ -15,6 +16,7 @@ Created orthogonal box = (0 0 0) to (7.93701 7.93701 15.874)
region substrate block INF INF INF INF INF 3 region substrate block INF INF INF INF INF 3
create_atoms 1 region substrate create_atoms 1 region substrate
Created 350 atoms Created 350 atoms
Time spent = 0.000657082 secs
pair_style lj/cut 2.5 pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 pair_coeff * * 1.0 1.0
@ -33,7 +35,7 @@ group mobile region mobile
150 atoms in group mobile 150 atoms in group mobile
compute add addatoms temp compute add addatoms temp
compute_modify add dynamic yes extra 0 compute_modify add dynamic/dof yes extra/dof 0
fix 1 addatoms nve fix 1 addatoms nve
fix 2 mobile langevin 0.1 0.1 0.1 587283 fix 2 mobile langevin 0.1 0.1 0.1 587283
@ -41,11 +43,11 @@ fix 3 mobile nve
molecule dimer molecule.dimer.shake molecule dimer molecule.dimer.shake
Read molecule dimer: Read molecule dimer:
2 atoms with 3 types 2 atoms with max type 3
1 bonds with 1 types 1 bonds with max type 1
0 angles with 0 types 0 angles with max type 0
0 dihedrals with 0 types 0 dihedrals with max type 0
0 impropers with 0 types 0 impropers with max type 0
region slab block 0 5 0 5 8 9 region slab block 0 5 0 5 8 9
fix 4 addatoms deposit 100 0 100 12345 region slab near 1.0 mol dimer vz -1.0 -1.0 shake 6 fix 4 addatoms deposit 100 0 100 12345 region slab near 1.0 mol dimer vz -1.0 -1.0 shake 6
fix 5 addatoms wall/reflect zhi EDGE fix 5 addatoms wall/reflect zhi EDGE
@ -58,7 +60,7 @@ fix 6 all shake 0.0001 20 1000 b 1 mol dimer
thermo_style custom step atoms temp epair etotal press thermo_style custom step atoms temp epair etotal press
thermo 100 thermo 100
thermo_modify temp add lost/bond ignore lost warn thermo_modify temp add lost/bond ignore lost warn
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
#dump 1 all atom 50 dump.deposit.atom #dump 1 all atom 50 dump.deposit.atom
@ -70,14 +72,19 @@ WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474
run 10000 run 10000
Neighbor list info ... Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000 max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.3 master list distance cutoff = 5.3
ghost atom cutoff = 5.3 ghost atom cutoff = 5.3
binsize = 2.65 -> bins = 3 3 6 binsize = 2.65, bins = 3 3 6
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d/newton
bin: standard
SHAKE stats (type/ave/delta) on step 0 SHAKE stats (type/ave/delta) on step 0
Memory usage per processor = 4.44065 Mbytes Per MPI rank memory allocation (min/avg/max) = 5.027 | 5.027 | 5.027 Mbytes
Step Atoms Temp E_pair TotEng Press Step Atoms Temp E_pair TotEng Press
0 350 0 -6.9215833 -6.9215833 -1.0052629 0 350 0 -6.9215833 -6.9215833 -1.0052629
100 352 1.0079368 -6.8875167 -6.8803581 -0.73353914 100 352 1.0079368 -6.8875167 -6.8803581 -0.73353914
@ -200,21 +207,21 @@ SHAKE stats (type/ave/delta) on step 9000
SHAKE stats (type/ave/delta) on step 10000 SHAKE stats (type/ave/delta) on step 10000
1 1 2.44249e-15 1 1 2.44249e-15
10000 550 0.31059632 -6.7463923 -6.6052122 -0.75225652 10000 550 0.31059632 -6.7463923 -6.6052122 -0.75225652
Loop time of 6.31791 on 1 procs for 10000 steps with 550 atoms Loop time of 7.11276 on 1 procs for 10000 steps with 550 atoms
Performance: 683770.197 tau/day, 1582.801 timesteps/s Performance: 607358.878 tau/day, 1405.923 timesteps/s
99.9% CPU use with 1 MPI tasks x no 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 | 3.9451 | 3.9451 | 3.9451 | 0.0 | 62.44 Pair | 3.9705 | 3.9705 | 3.9705 | 0.0 | 55.82
Bond | 0.012146 | 0.012146 | 0.012146 | 0.0 | 0.19 Bond | 0.011102 | 0.011102 | 0.011102 | 0.0 | 0.16
Neigh | 2.0103 | 2.0103 | 2.0103 | 0.0 | 31.82 Neigh | 2.6732 | 2.6732 | 2.6732 | 0.0 | 37.58
Comm | 0.13071 | 0.13071 | 0.13071 | 0.0 | 2.07 Comm | 0.20071 | 0.20071 | 0.20071 | 0.0 | 2.82
Output | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.01 Output | 0.0015368 | 0.0015368 | 0.0015368 | 0.0 | 0.02
Modify | 0.1759 | 0.1759 | 0.1759 | 0.0 | 2.78 Modify | 0.21124 | 0.21124 | 0.21124 | 0.0 | 2.97
Other | | 0.04281 | | | 0.68 Other | | 0.0444 | | | 0.62
Nlocal: 550 ave 550 max 550 min Nlocal: 550 ave 550 max 550 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -228,4 +235,4 @@ Ave neighs/atom = 66.2873
Ave special neighs/atom = 0.363636 Ave special neighs/atom = 0.363636
Neighbor list builds = 839 Neighbor list builds = 839
Dangerous builds = 0 Dangerous builds = 0
Total wall time: 0:00:06 Total wall time: 0:00:07

51
examples/deposit/log.5Oct16.deposit.molecule.shake.g++.4 → examples/deposit/log.27Nov18.deposit.molecule.shake.g++.4
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016) LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# sample surface deposition script for molecules # sample surface deposition script for molecules
units lj units lj
@ -15,6 +16,7 @@ Created orthogonal box = (0 0 0) to (7.93701 7.93701 15.874)
region substrate block INF INF INF INF INF 3 region substrate block INF INF INF INF INF 3
create_atoms 1 region substrate create_atoms 1 region substrate
Created 350 atoms Created 350 atoms
Time spent = 0.000810623 secs
pair_style lj/cut 2.5 pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 pair_coeff * * 1.0 1.0
@ -33,7 +35,7 @@ group mobile region mobile
150 atoms in group mobile 150 atoms in group mobile
compute add addatoms temp compute add addatoms temp
compute_modify add dynamic yes extra 0 compute_modify add dynamic/dof yes extra/dof 0
fix 1 addatoms nve fix 1 addatoms nve
fix 2 mobile langevin 0.1 0.1 0.1 587283 fix 2 mobile langevin 0.1 0.1 0.1 587283
@ -41,11 +43,11 @@ fix 3 mobile nve
molecule dimer molecule.dimer.shake molecule dimer molecule.dimer.shake
Read molecule dimer: Read molecule dimer:
2 atoms with 3 types 2 atoms with max type 3
1 bonds with 1 types 1 bonds with max type 1
0 angles with 0 types 0 angles with max type 0
0 dihedrals with 0 types 0 dihedrals with max type 0
0 impropers with 0 types 0 impropers with max type 0
region slab block 0 5 0 5 8 9 region slab block 0 5 0 5 8 9
fix 4 addatoms deposit 100 0 100 12345 region slab near 1.0 mol dimer vz -1.0 -1.0 shake 6 fix 4 addatoms deposit 100 0 100 12345 region slab near 1.0 mol dimer vz -1.0 -1.0 shake 6
fix 5 addatoms wall/reflect zhi EDGE fix 5 addatoms wall/reflect zhi EDGE
@ -58,7 +60,7 @@ fix 6 all shake 0.0001 20 1000 b 1 mol dimer
thermo_style custom step atoms temp epair etotal press thermo_style custom step atoms temp epair etotal press
thermo 100 thermo 100
thermo_modify temp add lost/bond ignore lost warn thermo_modify temp add lost/bond ignore lost warn
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
#dump 1 all atom 50 dump.deposit.atom #dump 1 all atom 50 dump.deposit.atom
@ -70,14 +72,19 @@ WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474
run 10000 run 10000
Neighbor list info ... Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000 max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.3 master list distance cutoff = 5.3
ghost atom cutoff = 5.3 ghost atom cutoff = 5.3
binsize = 2.65 -> bins = 3 3 6 binsize = 2.65, bins = 3 3 6
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d/newton
bin: standard
SHAKE stats (type/ave/delta) on step 0 SHAKE stats (type/ave/delta) on step 0
Memory usage per processor = 4.51485 Mbytes Per MPI rank memory allocation (min/avg/max) = 0.4411 | 3.816 | 5.101 Mbytes
Step Atoms Temp E_pair TotEng Press Step Atoms Temp E_pair TotEng Press
0 350 0 -6.9215833 -6.9215833 -1.0052629 0 350 0 -6.9215833 -6.9215833 -1.0052629
100 352 1.0079368 -6.8946578 -6.8874992 -0.73775337 100 352 1.0079368 -6.8946578 -6.8874992 -0.73775337
@ -200,21 +207,21 @@ SHAKE stats (type/ave/delta) on step 9000
SHAKE stats (type/ave/delta) on step 10000 SHAKE stats (type/ave/delta) on step 10000
1 1 2.55351e-15 1 1 2.55351e-15
10000 550 0.30296128 -6.7756768 -6.6379672 -0.84420968 10000 550 0.30296128 -6.7756768 -6.6379672 -0.84420968
Loop time of 5.7633 on 4 procs for 10000 steps with 550 atoms Loop time of 6.71355 on 4 procs for 10000 steps with 550 atoms
Performance: 749570.876 tau/day, 1735.118 timesteps/s Performance: 643474.692 tau/day, 1489.525 timesteps/s
98.4% CPU use with 4 MPI tasks x no OpenMP threads 95.0% 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 | 0.0014243 | 1.0038 | 2.9203 | 118.9 | 17.42 Pair | 0.0023715 | 1.0684 | 3.1403 | 123.9 | 15.91
Bond | 0.001431 | 0.004068 | 0.010644 | 6.0 | 0.07 Bond | 0.0018587 | 0.0045958 | 0.011149 | 5.6 | 0.07
Neigh | 0.0053701 | 0.53209 | 1.6663 | 92.7 | 9.23 Neigh | 0.0059454 | 0.74298 | 2.4218 | 114.9 | 11.07
Comm | 0.60632 | 2.7675 | 4.853 | 97.7 | 48.02 Comm | 0.53191 | 3.1926 | 5.7443 | 113.9 | 47.55
Output | 0.0026648 | 0.003988 | 0.0067949 | 2.6 | 0.07 Output | 0.0028977 | 0.0060919 | 0.010627 | 4.2 | 0.09
Modify | 0.43492 | 1.2606 | 3.3556 | 108.4 | 21.87 Modify | 0.47242 | 1.5021 | 4.1679 | 126.1 | 22.37
Other | | 0.1912 | | | 3.32 Other | | 0.1969 | | | 2.93
Nlocal: 137.5 ave 300 max 2 min Nlocal: 137.5 ave 300 max 2 min
Histogram: 2 0 0 0 0 0 0 1 0 1 Histogram: 2 0 0 0 0 0 0 1 0 1
@ -228,4 +235,4 @@ Ave neighs/atom = 66.8055
Ave special neighs/atom = 0.363636 Ave special neighs/atom = 0.363636
Neighbor list builds = 833 Neighbor list builds = 833
Dangerous builds = 0 Dangerous builds = 0
Total wall time: 0:00:05 Total wall time: 0:00:06