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Switched all command and class names from pressure to stress

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This commit is contained in:
Aidan Thompson
2022-03-07 11:27:37 -07:00
parent c2b0347b30
commit 8d5a59c0fa
20 changed files with 251 additions and 246 deletions
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4
examples/PACKAGES/pressure/in.cylinder → examples/PACKAGES/stressprofile/in.cylinder
View File

@ -1,4 +1,4 @@
# compute pressure/cylinder for a cylindrical liquid-vapor interface
# compute stress/cylinder for a cylindrical liquid-vapor interface
units lj
atom_style atomic
@ -31,7 +31,7 @@ fix 1 all nvt temp 0.65 0.65 0.2
#dump_modify 3 pad 3
fix 2 all recenter 0 0 NULL units lattice
compute p all pressure/cylinder 0 10 15 0.25
compute p all stress/cylinder 0 10 15 0.25
fix 3 all ave/time 100 1 100 c_p[*] file cylinder.out mode vector
thermo 50

4
examples/PACKAGES/pressure/in.flat → examples/PACKAGES/stressprofile/in.flat
View File

@ -1,4 +1,4 @@
# compute pressure/cartesian for a flat liquid-vapor interface
# compute stress/cartesian for a flat liquid-vapor interface
units lj
atom_style atomic
@ -32,7 +32,7 @@ fix 1 all nvt temp 0.7 0.7 0.2
#dump_modify 3 pad 3
fix 2 all recenter NULL NULL 15 units lattice
compute p1 all pressure/cartesian z 0.5
compute p1 all stress/cartesian z 0.5
fix 3 all ave/time 100 1 100 c_p1[*] file flat.out mode vector
thermo 50

4
examples/PACKAGES/pressure/in.sphere → examples/PACKAGES/stressprofile/in.sphere
View File

@ -1,4 +1,4 @@
# compute pressure/spherical for a spherical droplet
# compute stress/spherical for a spherical droplet
units lj
atom_style atomic
@ -31,7 +31,7 @@ fix 1 all nvt temp 0.65 0.65 0.2
#dump_modify 3 pad 3
fix 2 all recenter 0 0 0 units lattice
compute p all pressure/spherical 0 0 0 0.25 15
compute p all stress/spherical 0 0 0 0.25 15
fix 3 all ave/time 100 1 100 c_p[*] file sphere.out mode vector
thermo 50

28
examples/PACKAGES/pressure/log.6Mar2022.cylinder.g++.1 → examples/PACKAGES/stressprofile/log.6Mar2022.cylinder.g++.1
View File

@ -1,5 +1,5 @@
LAMMPS (17 Feb 2022)
# compute pressure/cylinder for a cylindrical liquid-vapor interface
# compute stress/cylinder for a cylindrical liquid-vapor interface
units lj
atom_style atomic
@ -36,7 +36,7 @@ fix 1 all nvt temp 0.65 0.65 0.2
#dump_modify 3 pad 3
fix 2 all recenter 0 0 NULL units lattice
compute p all pressure/cylinder 0 10 15 0.25
compute p all stress/cylinder 0 10 15 0.25
fix 3 all ave/time 100 1 100 c_p[*] file cylinder.out mode vector
thermo 50
@ -48,7 +48,7 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- compute pressure/cylinder:
- compute stress/cylinder:
@Article{Addington,
author = {C. K. Addington, Y. Long, K. E. Gubbins},
@ -74,7 +74,7 @@ Neighbor list info ...
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
(2) compute pressure/cylinder, occasional, copy from (1)
(2) compute stress/cylinder, occasional, copy from (1)
attributes: half, newton on
pair build: copy
stencil: none
@ -102,20 +102,20 @@ Step Temp E_pair E_mol TotEng Press c_p[15][3] c_p[15][4] c_p[15][5]
900 0.64904492 -5.1463816 0 -4.1731214 -0.015999133 0.50996272 0.40697988 0.69606954
950 0.64624835 -5.1529515 0 -4.1838847 0.0037696411 0.46323559 0.64562517 0.6484849
1000 0.64602274 -5.1525985 0 -4.1838701 0.022248112 0.62372474 0.46065491 0.45844619
Loop time of 3.23802 on 1 procs for 1000 steps with 3170 atoms
Loop time of 4.13231 on 1 procs for 1000 steps with 3170 atoms
Performance: 133414.796 tau/day, 308.831 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 104542.050 tau/day, 241.995 timesteps/s
99.5% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.90962 | 0.90962 | 0.90962 | 0.0 | 28.09
Neigh | 0.13687 | 0.13687 | 0.13687 | 0.0 | 4.23
Comm | 0.0048607 | 0.0048607 | 0.0048607 | 0.0 | 0.15
Output | 1.4242 | 1.4242 | 1.4242 | 0.0 | 43.98
Modify | 0.7598 | 0.7598 | 0.7598 | 0.0 | 23.46
Other | | 0.002623 | | | 0.08
Pair | 1.1551 | 1.1551 | 1.1551 | 0.0 | 27.95
Neigh | 0.17391 | 0.17391 | 0.17391 | 0.0 | 4.21
Comm | 0.0064512 | 0.0064512 | 0.0064512 | 0.0 | 0.16
Output | 1.7974 | 1.7974 | 1.7974 | 0.0 | 43.50
Modify | 0.99617 | 0.99617 | 0.99617 | 0.0 | 24.11
Other | | 0.003226 | | | 0.08
Nlocal: 3170 ave 3170 max 3170 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -128,4 +128,4 @@ Total # of neighbors = 101768
Ave neighs/atom = 32.10347
Neighbor list builds = 50
Dangerous builds not checked
Total wall time: 0:00:03
Total wall time: 0:00:04

28
examples/PACKAGES/pressure/log.6Mar2022.cylinder.g++.4 → examples/PACKAGES/stressprofile/log.6Mar2022.cylinder.g++.4
View File

@ -1,5 +1,5 @@
LAMMPS (17 Feb 2022)
# compute pressure/cylinder for a cylindrical liquid-vapor interface
# compute stress/cylinder for a cylindrical liquid-vapor interface
units lj
atom_style atomic
@ -14,7 +14,7 @@ Created orthogonal box = (-16.795962 -16.795962 0) to (16.795962 16.795962 16.79
create_atoms 1 region liquid
Created 3170 atoms
using lattice units in orthogonal box = (-16.795962 -16.795962 0) to (16.795962 16.795962 16.795962)
create_atoms CPU = 0.001 seconds
create_atoms CPU = 0.000 seconds
mass 1 1.0
velocity all create 0.65 87287 loop geom
@ -36,7 +36,7 @@ fix 1 all nvt temp 0.65 0.65 0.2
#dump_modify 3 pad 3
fix 2 all recenter 0 0 NULL units lattice
compute p all pressure/cylinder 0 10 15 0.25
compute p all stress/cylinder 0 10 15 0.25
fix 3 all ave/time 100 1 100 c_p[*] file cylinder.out mode vector
thermo 50
@ -48,7 +48,7 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- compute pressure/cylinder:
- compute stress/cylinder:
@Article{Addington,
author = {C. K. Addington, Y. Long, K. E. Gubbins},
@ -74,7 +74,7 @@ Neighbor list info ...
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
(2) compute pressure/cylinder, occasional, copy from (1)
(2) compute stress/cylinder, occasional, copy from (1)
attributes: half, newton on
pair build: copy
stencil: none
@ -102,20 +102,20 @@ Step Temp E_pair E_mol TotEng Press c_p[15][3] c_p[15][4] c_p[15][5]
900 0.64904492 -5.1463816 0 -4.1731214 -0.015999133 0.50996272 0.40697988 0.69606954
950 0.64624835 -5.1529515 0 -4.1838847 0.0037696411 0.46323559 0.64562517 0.6484849
1000 0.64602274 -5.1525985 0 -4.1838701 0.022248112 0.62372474 0.46065491 0.45844619
Loop time of 0.961057 on 4 procs for 1000 steps with 3170 atoms
Loop time of 1.33052 on 4 procs for 1000 steps with 3170 atoms
Performance: 449505.261 tau/day, 1040.521 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 324683.906 tau/day, 751.583 timesteps/s
98.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.24978 | 0.2556 | 0.26053 | 1.0 | 26.60
Neigh | 0.036812 | 0.037364 | 0.03795 | 0.2 | 3.89
Comm | 0.027115 | 0.033034 | 0.040202 | 3.2 | 3.44
Output | 0.40636 | 0.40704 | 0.40727 | 0.1 | 42.35
Modify | 0.22584 | 0.22683 | 0.2283 | 0.2 | 23.60
Other | | 0.001187 | | | 0.12
Pair | 0.35212 | 0.36191 | 0.36751 | 1.0 | 27.20
Neigh | 0.05132 | 0.052345 | 0.053278 | 0.3 | 3.93
Comm | 0.060839 | 0.06792 | 0.079544 | 2.9 | 5.10
Output | 0.54 | 0.54103 | 0.54137 | 0.1 | 40.66
Modify | 0.30402 | 0.30522 | 0.30726 | 0.2 | 22.94
Other | | 0.002104 | | | 0.16
Nlocal: 792.5 ave 794 max 791 min
Histogram: 1 0 0 1 0 0 1 0 0 1

34
examples/PACKAGES/pressure/log.6Mar2022.flat.g++.1 → examples/PACKAGES/stressprofile/log.6Mar2022.flat.g++.1
View File

@ -1,5 +1,5 @@
LAMMPS (17 Feb 2022)
# compute pressure/cartesian for a flat liquid-vapor interface
# compute stress/cartesian for a flat liquid-vapor interface
units lj
atom_style atomic
@ -37,8 +37,8 @@ fix 1 all nvt temp 0.7 0.7 0.2
#dump_modify 3 pad 3
fix 2 all recenter NULL NULL 15 units lattice
compute p1 all pressure/cartesian z 0.5
Adjusting first bin width for compute pressure/cartesian from 0.500000 to 0.503879
compute p1 all stress/cartesian z 0.5
Adjusting first bin width for compute stress/cartesian from 0.500000 to 0.503879
fix 3 all ave/time 100 1 100 c_p1[*] file flat.out mode vector
thermo 50
@ -50,12 +50,12 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- compute pressure/cartesian:
- compute stress/cartesian:
@article{galteland2021nanothermodynamic,
title={Nanothermodynamic description and molecular simulation of a single-phase fluid in a slit pore},
author={Galteland, Olav and Bedeaux, Dick and Kjelstrup, Signe}
,journal={Nanomaterials},
author={Galteland, Olav and Bedeaux, Dick and Kjelstrup, Signe},
journal={Nanomaterials},
volume={11},
number={1},
pages={165},
@ -78,7 +78,7 @@ Neighbor list info ...
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
(2) compute pressure/cartesian, occasional, copy from (1)
(2) compute stress/cartesian, occasional, copy from (1)
attributes: half, newton on
pair build: copy
stencil: none
@ -106,20 +106,20 @@ Step Temp E_pair E_mol TotEng Press c_p1[50][3] c_p1[50][4] c_p1[50][5] c_p1[50]
900 0.67608249 -5.711593 0 -4.6977107 -0.28650991 0.41295263 0.58244529 0.51061419 1.1176204 0.85808642 -0.50262868
950 0.68080988 -5.6043546 0 -4.5833829 -0.29765481 0.50435084 0.49611677 0.5263358 -1.0396644 -0.85737705 -1.3764034
1000 0.68792271 -5.5015077 0 -4.4698694 -0.27955533 0.63890467 0.66446292 0.51353613 -0.39241484 -0.64122487 -0.78501452
Loop time of 1.84234 on 1 procs for 1000 steps with 4200 atoms
Loop time of 2.06097 on 1 procs for 1000 steps with 4200 atoms
Performance: 234484.767 tau/day, 542.789 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 209609.664 tau/day, 485.208 timesteps/s
99.3% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.3351 | 1.3351 | 1.3351 | 0.0 | 72.47
Neigh | 0.19357 | 0.19357 | 0.19357 | 0.0 | 10.51
Comm | 0.015339 | 0.015339 | 0.015339 | 0.0 | 0.83
Output | 0.14428 | 0.14428 | 0.14428 | 0.0 | 7.83
Modify | 0.14965 | 0.14965 | 0.14965 | 0.0 | 8.12
Other | | 0.00435 | | | 0.24
Pair | 1.4899 | 1.4899 | 1.4899 | 0.0 | 72.29
Neigh | 0.22785 | 0.22785 | 0.22785 | 0.0 | 11.06
Comm | 0.017142 | 0.017142 | 0.017142 | 0.0 | 0.83
Output | 0.15511 | 0.15511 | 0.15511 | 0.0 | 7.53
Modify | 0.16608 | 0.16608 | 0.16608 | 0.0 | 8.06
Other | | 0.004898 | | | 0.24
Nlocal: 4200 ave 4200 max 4200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -132,4 +132,4 @@ Total # of neighbors = 144737
Ave neighs/atom = 34.46119
Neighbor list builds = 50
Dangerous builds not checked
Total wall time: 0:00:01
Total wall time: 0:00:02

34
examples/PACKAGES/pressure/log.6Mar2022.flat.g++.4 → examples/PACKAGES/stressprofile/log.6Mar2022.flat.g++.4
View File

@ -1,5 +1,5 @@
LAMMPS (17 Feb 2022)
# compute pressure/cartesian for a flat liquid-vapor interface
# compute stress/cartesian for a flat liquid-vapor interface
units lj
atom_style atomic
@ -15,7 +15,7 @@ Created orthogonal box = (0 0 0) to (16.795962 16.795962 50.387886)
create_atoms 1 region liquid
Created 4200 atoms
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 50.387886)
create_atoms CPU = 0.001 seconds
create_atoms CPU = 0.000 seconds
mass 1 1.0
velocity all create 0.65 87287 loop geom
@ -37,8 +37,8 @@ fix 1 all nvt temp 0.7 0.7 0.2
#dump_modify 3 pad 3
fix 2 all recenter NULL NULL 15 units lattice
compute p1 all pressure/cartesian z 0.5
Adjusting first bin width for compute pressure/cartesian from 0.500000 to 0.503879
compute p1 all stress/cartesian z 0.5
Adjusting first bin width for compute stress/cartesian from 0.500000 to 0.503879
fix 3 all ave/time 100 1 100 c_p1[*] file flat.out mode vector
thermo 50
@ -50,12 +50,12 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- compute pressure/cartesian:
- compute stress/cartesian:
@article{galteland2021nanothermodynamic,
title={Nanothermodynamic description and molecular simulation of a single-phase fluid in a slit pore},
author={Galteland, Olav and Bedeaux, Dick and Kjelstrup, Signe}
,journal={Nanomaterials},
author={Galteland, Olav and Bedeaux, Dick and Kjelstrup, Signe},
journal={Nanomaterials},
volume={11},
number={1},
pages={165},
@ -78,7 +78,7 @@ Neighbor list info ...
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
(2) compute pressure/cartesian, occasional, copy from (1)
(2) compute stress/cartesian, occasional, copy from (1)
attributes: half, newton on
pair build: copy
stencil: none
@ -106,20 +106,20 @@ Step Temp E_pair E_mol TotEng Press c_p1[50][3] c_p1[50][4] c_p1[50][5] c_p1[50]
900 0.67608249 -5.711593 0 -4.6977107 -0.28650991 0.41295263 0.58244529 0.51061419 1.0812494 0.85110914 -0.52125789
950 0.68080988 -5.6043546 0 -4.5833829 -0.29765481 0.50435084 0.49611677 0.5263358 -1.1084255 -0.87093225 -1.4488231
1000 0.68792271 -5.5015077 0 -4.4698694 -0.27955533 0.63890467 0.66446292 0.51353613 -0.39754859 -0.7422202 -0.84836654
Loop time of 0.575049 on 4 procs for 1000 steps with 4200 atoms
Loop time of 0.67272 on 4 procs for 1000 steps with 4200 atoms
Performance: 751240.091 tau/day, 1738.982 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 642168.946 tau/day, 1486.502 timesteps/s
99.2% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.37292 | 0.38209 | 0.39205 | 1.1 | 66.44
Neigh | 0.054607 | 0.054984 | 0.055671 | 0.2 | 9.56
Comm | 0.036134 | 0.046597 | 0.055864 | 3.3 | 8.10
Output | 0.042435 | 0.043507 | 0.043865 | 0.3 | 7.57
Modify | 0.045591 | 0.046196 | 0.04751 | 0.4 | 8.03
Other | | 0.001678 | | | 0.29
Pair | 0.42649 | 0.43416 | 0.44515 | 1.2 | 64.54
Neigh | 0.063766 | 0.064411 | 0.065468 | 0.3 | 9.57
Comm | 0.053491 | 0.065409 | 0.07366 | 3.2 | 9.72
Output | 0.050856 | 0.052036 | 0.052435 | 0.3 | 7.74
Modify | 0.054128 | 0.054608 | 0.055873 | 0.3 | 8.12
Other | | 0.002091 | | | 0.31
Nlocal: 1050 ave 1071 max 1026 min
Histogram: 1 0 0 0 0 2 0 0 0 1

28
examples/PACKAGES/pressure/log.6Mar2022.sphere.g++.1 → examples/PACKAGES/stressprofile/log.6Mar2022.sphere.g++.1
View File

@ -1,5 +1,5 @@
LAMMPS (17 Feb 2022)
# compute pressure/spherical for a spherical droplet
# compute stress/spherical for a spherical droplet
units lj
atom_style atomic
@ -36,8 +36,8 @@ fix 1 all nvt temp 0.65 0.65 0.2
#dump_modify 3 pad 3
fix 2 all recenter 0 0 0 units lattice
compute p all pressure/spherical 0 0 0 0.25 15
Adjusting bin width for compute pressure/spherical from 0.250000 to 0.245902
compute p all stress/spherical 0 0 0 0.25 15
Adjusting bin width for compute stress/spherical from 0.250000 to 0.245902
fix 3 all ave/time 100 1 100 c_p[*] file sphere.out mode vector
thermo 50
@ -49,7 +49,7 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- compute pressure/spherical:
- compute stress/spherical:
@article{galteland2022defining,
title={Defining the pressures of a fluid in a nanoporous, heterogeneous medium},
@ -73,7 +73,7 @@ Neighbor list info ...
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
(2) compute pressure/spherical, occasional, copy from (1)
(2) compute stress/spherical, occasional, copy from (1)
attributes: half, newton on
pair build: copy
stencil: none
@ -101,20 +101,20 @@ Step Temp E_pair E_mol TotEng Press c_p[15][3] c_p[15][4] c_p[15][5] c_p[15][6]
900 0.65308258 -5.0187376 0 -4.0395752 0.016798783 0.50392257 0.49473611 0.46727165 -0.096394732 -1.3622008 -1.0134429
950 0.65225966 -4.9974305 0 -4.0195019 0.0195366 0.47764992 0.56974826 0.58927977 0.93251392 -0.29722045 0.17614353
1000 0.6407875 -4.9770134 0 -4.0162849 0.0064419231 0.87635667 0.51303644 0.45437033 0.14319333 0.10005421 0.29188404
Loop time of 1.33554 on 1 procs for 1000 steps with 2123 atoms
Loop time of 1.69288 on 1 procs for 1000 steps with 2123 atoms
Performance: 323464.483 tau/day, 748.760 timesteps/s
99.8% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 255186.474 tau/day, 590.709 timesteps/s
99.3% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.57217 | 0.57217 | 0.57217 | 0.0 | 42.84
Neigh | 0.084723 | 0.084723 | 0.084723 | 0.0 | 6.34
Comm | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.08
Output | 0.42685 | 0.42685 | 0.42685 | 0.0 | 31.96
Modify | 0.24946 | 0.24946 | 0.24946 | 0.0 | 18.68
Other | | 0.001311 | | | 0.10
Pair | 0.71479 | 0.71479 | 0.71479 | 0.0 | 42.22
Neigh | 0.10962 | 0.10962 | 0.10962 | 0.0 | 6.48
Comm | 0.0014258 | 0.0014258 | 0.0014258 | 0.0 | 0.08
Output | 0.53333 | 0.53333 | 0.53333 | 0.0 | 31.50
Modify | 0.3319 | 0.3319 | 0.3319 | 0.0 | 19.61
Other | | 0.001817 | | | 0.11
Nlocal: 2123 ave 2123 max 2123 min
Histogram: 1 0 0 0 0 0 0 0 0 0

28
examples/PACKAGES/pressure/log.6Mar2022.sphere.g++.4 → examples/PACKAGES/stressprofile/log.6Mar2022.sphere.g++.4
View File

@ -1,5 +1,5 @@
LAMMPS (17 Feb 2022)
# compute pressure/spherical for a spherical droplet
# compute stress/spherical for a spherical droplet
units lj
atom_style atomic
@ -36,8 +36,8 @@ fix 1 all nvt temp 0.65 0.65 0.2
#dump_modify 3 pad 3
fix 2 all recenter 0 0 0 units lattice
compute p all pressure/spherical 0 0 0 0.25 15
Adjusting bin width for compute pressure/spherical from 0.250000 to 0.245902
compute p all stress/spherical 0 0 0 0.25 15
Adjusting bin width for compute stress/spherical from 0.250000 to 0.245902
fix 3 all ave/time 100 1 100 c_p[*] file sphere.out mode vector
thermo 50
@ -49,7 +49,7 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- compute pressure/spherical:
- compute stress/spherical:
@article{galteland2022defining,
title={Defining the pressures of a fluid in a nanoporous, heterogeneous medium},
@ -73,7 +73,7 @@ Neighbor list info ...
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
(2) compute pressure/spherical, occasional, copy from (1)
(2) compute stress/spherical, occasional, copy from (1)
attributes: half, newton on
pair build: copy
stencil: none
@ -101,20 +101,20 @@ Step Temp E_pair E_mol TotEng Press c_p[15][3] c_p[15][4] c_p[15][5] c_p[15][6]
900 0.65308258 -5.0187376 0 -4.0395752 0.016798783 0.50392257 0.49473611 0.46727165 -0.093317056 -1.3498298 -0.99991957
950 0.65225966 -4.9974305 0 -4.0195019 0.0195366 0.47764992 0.56974826 0.58927977 0.93251392 -0.29722045 0.17614353
1000 0.6407875 -4.9770134 0 -4.0162849 0.006441923 0.87635667 0.51303643 0.45437033 0.19199806 0.09464003 0.42241535
Loop time of 0.445005 on 4 procs for 1000 steps with 2123 atoms
Loop time of 0.482332 on 4 procs for 1000 steps with 2123 atoms
Performance: 970776.406 tau/day, 2247.168 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 895649.023 tau/day, 2073.262 timesteps/s
99.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.14588 | 0.16497 | 0.18451 | 4.0 | 37.07
Neigh | 0.021027 | 0.023815 | 0.026465 | 1.6 | 5.35
Comm | 0.01933 | 0.042225 | 0.064711 | 9.3 | 9.49
Output | 0.133 | 0.13376 | 0.13402 | 0.1 | 30.06
Modify | 0.07858 | 0.079474 | 0.080939 | 0.3 | 17.86
Other | | 0.000762 | | | 0.17
Pair | 0.16099 | 0.1807 | 0.19799 | 3.5 | 37.46
Neigh | 0.024387 | 0.027158 | 0.030308 | 1.6 | 5.63
Comm | 0.022206 | 0.043381 | 0.066483 | 8.5 | 8.99
Output | 0.14055 | 0.14125 | 0.14149 | 0.1 | 29.29
Modify | 0.087967 | 0.088908 | 0.090377 | 0.3 | 18.43
Other | | 0.0009305 | | | 0.19
Nlocal: 530.75 ave 542 max 513 min
Histogram: 1 0 0 0 1 0 0 0 0 2