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update log files for rigid, shear, snap, srd, streitz, threebody, vashsista, and voronoi examples

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This commit is contained in:
Axel Kohlmeyer
2018-11-29 18:22:18 -05:00
parent 4b8c6d40e2
commit 5d2730f055
77 changed files with 7304 additions and 12018 deletions
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68
examples/streitz/log.5Oct16.streitz.ewald.g++.1 → examples/streitz/log.27Nov18.streitz.ewald.g++.1
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Streitz-Mintmire potential with alpha-alumina
# option to use with Ewald or Wolf sum
# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
@ -61,47 +62,62 @@ fix 2 all nve
run 100
Ewald initialization ...
WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
G vector (1/distance) = 0.310132
estimated absolute RMS force accuracy = 1.9688e-05
estimated relative force accuracy = 1.36725e-06
KSpace vectors: actual max1d max3d = 2541 11 6083
kxmax kymax kzmax = 10 11 10
Neighbor list info ...
3 neighbor list requests
update every 10 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 13
ghost atom cutoff = 13
binsize = 6.5 -> bins = 4 5 4
Memory usage per processor = 79.7925 Mbytes
binsize = 6.5, bins = 4 5 4
3 neighbor lists, perpetual/occasional/extra = 3 0 0
(1) pair coul/streitz, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair eam/alloy, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(3) fix qeq/slater, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 102.8 | 102.8 | 102.8 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul E_long c_q1 c_q2 v_qsum Press S/CPU
0 300 -6.3402658 -6.3790259 -2.7952901 10.218189 -13.801924 2.8665317 -1.9110211 2.7284841e-12 -26072.585 0
10 272.45428 -6.340306 -6.3755071 -2.790294 10.191122 -13.776335 2.8636996 -1.9091331 4.5474735e-13 -21774.211 1.0024289
20 219.94294 -6.3402438 -6.3686605 -2.7790335 10.192017 -13.781644 2.8638745 -1.9092497 1.3642421e-12 -16693.959 1.0737194
30 179.36108 -6.3401905 -6.363364 -2.7689124 10.190565 -13.785017 2.8639191 -1.9092794 1.0004442e-11 -12974.154 1.075669
40 162.68484 -6.340179 -6.3611979 -2.7652026 10.173296 -13.769291 2.8621763 -1.9081175 -3.6379788e-12 -12735.477 1.0762629
50 152.76246 -6.3401898 -6.3599268 -2.7673924 10.132267 -13.724802 2.8575298 -1.9050198 6.3664629e-12 -14532.643 1.0803062
60 138.38061 -6.340206 -6.3580848 -2.7714511 10.085334 -13.671967 2.8519579 -1.9013053 3.1832315e-12 -15656.278 1.0800578
70 134.9572 -6.3401907 -6.3576272 -2.7740776 10.063528 -13.647077 2.849277 -1.899518 -2.7284841e-12 -14160.692 1.0792572
80 161.55083 -6.3401305 -6.3610029 -2.7741365 10.086552 -13.673419 2.8520585 -1.9013723 1.8189894e-12 -9666.5838 1.0798168
90 207.33012 -6.3400321 -6.3668192 -2.7713864 10.144722 -13.740155 2.8591984 -1.9061323 -3.1832315e-12 -2530.8605 1.0783069
100 233.80619 -6.3399378 -6.3701456 -2.7659477 10.207141 -13.811339 2.8668083 -1.9112055 9.094947e-13 6120.857 1.0726581
Loop time of 93.5154 on 1 procs for 100 steps with 2160 atoms
0 300 -6.3402658 -6.3790259 -2.7952901 10.218189 -13.801924 2.8665317 -1.9110211 -2.7284841e-12 -26072.585 0
10 272.45428 -6.340306 -6.3755071 -2.790294 10.191122 -13.776335 2.8636996 -1.9091331 -3.6379788e-12 -21774.211 1.4901869
20 219.94294 -6.3402438 -6.3686605 -2.7790336 10.192017 -13.781644 2.8638745 -1.9092497 -2.7284841e-12 -16693.959 1.6439654
30 179.36108 -6.3401905 -6.363364 -2.7689124 10.190565 -13.785017 2.8639191 -1.9092794 -9.094947e-13 -12974.155 1.6560994
40 162.68484 -6.340179 -6.3611979 -2.7652026 10.173296 -13.769291 2.8621763 -1.9081175 3.1832315e-12 -12735.479 1.6506831
50 152.76247 -6.3401898 -6.3599268 -2.7673924 10.132267 -13.724801 2.8575297 -1.9050198 -3.6379788e-12 -14532.607 1.6531952
60 138.38062 -6.340206 -6.3580848 -2.7714511 10.085334 -13.671967 2.851958 -1.9013053 1.3642421e-12 -15656.298 1.6555081
70 134.9572 -6.3401907 -6.3576272 -2.7740776 10.063527 -13.647077 2.8492769 -1.8995179 -2.7284841e-12 -14160.663 1.6525548
80 161.55081 -6.3401305 -6.3610029 -2.7741365 10.086552 -13.673419 2.8520584 -1.9013723 -4.5474735e-13 -9666.5594 1.6525076
90 207.33009 -6.3400321 -6.3668192 -2.7713864 10.144722 -13.740155 2.8591985 -1.9061323 4.0927262e-12 -2530.8853 1.6448945
100 233.80619 -6.3399378 -6.3701456 -2.7659477 10.207141 -13.811339 2.8668083 -1.9112055 -4.0927262e-12 6120.8481 1.635231
Loop time of 61.2766 on 1 procs for 100 steps with 2160 atoms
Performance: 0.037 ns/day, 649.413 hours/ns, 1.069 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 0.056 ns/day, 425.532 hours/ns, 1.632 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 40.681 | 40.681 | 40.681 | 0.0 | 43.50
Kspace | 4.9722 | 4.9722 | 4.9722 | 0.0 | 5.32
Pair | 22.617 | 22.617 | 22.617 | 0.0 | 36.91
Kspace | 5.3519 | 5.3519 | 5.3519 | 0.0 | 8.73
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.010761 | 0.010761 | 0.010761 | 0.0 | 0.01
Output | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.00
Modify | 47.848 | 47.848 | 47.848 | 0.0 | 51.17
Other | | 0.002154 | | | 0.00
Comm | 0.01263 | 0.01263 | 0.01263 | 0.0 | 0.02
Output | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.00
Modify | 33.292 | 33.292 | 33.292 | 0.0 | 54.33
Other | | 0.001862 | | | 0.00
Nlocal: 2160 ave 2160 max 2160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -116,4 +132,4 @@ Total # of neighbors = 2357856
Ave neighs/atom = 1091.6
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:01:34
Total wall time: 0:01:01

68
examples/streitz/log.5Oct16.streitz.ewald.g++.4 → examples/streitz/log.27Nov18.streitz.ewald.g++.4
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Streitz-Mintmire potential with alpha-alumina
# option to use with Ewald or Wolf sum
# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
@ -61,47 +62,62 @@ fix 2 all nve
run 100
Ewald initialization ...
WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
G vector (1/distance) = 0.310132
estimated absolute RMS force accuracy = 1.9688e-05
estimated relative force accuracy = 1.36725e-06
KSpace vectors: actual max1d max3d = 2541 11 6083
kxmax kymax kzmax = 10 11 10
Neighbor list info ...
3 neighbor list requests
update every 10 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 13
ghost atom cutoff = 13
binsize = 6.5 -> bins = 4 5 4
Memory usage per processor = 32.3255 Mbytes
binsize = 6.5, bins = 4 5 4
3 neighbor lists, perpetual/occasional/extra = 3 0 0
(1) pair coul/streitz, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair eam/alloy, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(3) fix qeq/slater, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 38.08 | 38.08 | 38.08 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul E_long c_q1 c_q2 v_qsum Press S/CPU
0 300 -6.3402658 -6.3790259 -2.7952901 10.218189 -13.801925 2.8665317 -1.9110211 4.5474735e-13 -26072.6 0
10 272.45429 -6.340306 -6.3755071 -2.790294 10.191122 -13.776335 2.8636996 -1.9091331 4.5474735e-13 -21774.214 3.7998441
20 219.94295 -6.3402438 -6.3686605 -2.7790335 10.192018 -13.781645 2.8638746 -1.9092497 -4.5474735e-13 -16694.015 4.0421334
30 179.36109 -6.3401905 -6.363364 -2.7689124 10.190566 -13.785018 2.8639192 -1.9092795 9.094947e-13 -12974.238 4.1358956
40 162.68485 -6.340179 -6.3611979 -2.7652026 10.173296 -13.769291 2.8621763 -1.9081175 -4.5474735e-13 -12735.472 4.1616104
50 152.76249 -6.3401898 -6.3599268 -2.7673924 10.132267 -13.724801 2.8575297 -1.9050198 4.5474735e-13 -14532.583 4.052378
60 138.38062 -6.340206 -6.3580848 -2.7714511 10.085334 -13.671968 2.851958 -1.9013053 4.5474735e-13 -15656.298 4.1601628
70 134.9572 -6.3401907 -6.3576272 -2.7740776 10.063527 -13.647077 2.8492769 -1.8995179 -1.3642421e-12 -14160.655 4.1215986
80 161.55082 -6.3401305 -6.3610029 -2.7741365 10.086553 -13.673419 2.8520585 -1.9013723 0 -9666.5793 4.1226863
90 207.3301 -6.3400321 -6.3668192 -2.7713864 10.144722 -13.740155 2.8591985 -1.9061323 0 -2530.8682 4.1248222
100 233.80619 -6.3399378 -6.3701456 -2.7659477 10.207141 -13.811339 2.8668082 -1.9112055 -4.5474735e-13 6120.8881 4.1438288
Loop time of 24.4873 on 4 procs for 100 steps with 2160 atoms
0 300 -6.3402658 -6.3790259 -2.7952901 10.218189 -13.801925 2.8665317 -1.9110211 9.094947e-13 -26072.6 0
10 272.45428 -6.340306 -6.3755071 -2.790294 10.191122 -13.776335 2.8636996 -1.9091331 0 -21774.211 5.2839781
20 219.94294 -6.3402438 -6.3686605 -2.7790336 10.192017 -13.781644 2.8638745 -1.9092497 0 -16693.959 6.0398147
30 179.36107 -6.3401905 -6.363364 -2.7689124 10.190565 -13.785017 2.8639191 -1.9092794 -9.094947e-13 -12974.157 6.0771654
40 162.68484 -6.340179 -6.3611979 -2.7652026 10.173296 -13.769291 2.8621763 -1.9081175 1.3642421e-12 -12735.472 5.9101566
50 152.76247 -6.3401898 -6.3599268 -2.7673924 10.132267 -13.724801 2.8575297 -1.9050198 -9.094947e-13 -14532.603 6.1598264
60 138.38062 -6.340206 -6.3580848 -2.7714511 10.085334 -13.671967 2.8519579 -1.9013053 -9.094947e-13 -15656.287 6.0492678
70 134.95719 -6.3401907 -6.3576272 -2.7740777 10.063528 -13.647077 2.8492769 -1.899518 4.5474735e-13 -14160.677 5.8316321
80 161.55082 -6.3401305 -6.3610029 -2.7741365 10.086552 -13.673419 2.8520584 -1.9013723 4.5474735e-13 -9666.5672 6.0547326
90 207.33012 -6.3400321 -6.3668192 -2.7713864 10.144722 -13.740155 2.8591984 -1.9061323 4.5474735e-13 -2530.8639 6.1225844
100 233.80623 -6.3399378 -6.3701456 -2.7659477 10.207141 -13.811338 2.8668082 -1.9112055 -4.5474735e-13 6120.8845 5.8372987
Loop time of 16.8751 on 4 procs for 100 steps with 2160 atoms
Performance: 0.141 ns/day, 170.051 hours/ns, 4.084 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 0.205 ns/day, 117.188 hours/ns, 5.926 timesteps/s
98.3% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 10.566 | 10.569 | 10.572 | 0.1 | 43.16
Kspace | 1.2451 | 1.2531 | 1.2593 | 0.5 | 5.12
Pair | 6.0459 | 6.0553 | 6.0662 | 0.3 | 35.88
Kspace | 1.4116 | 1.4188 | 1.4243 | 0.4 | 8.41
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.032611 | 0.037556 | 0.042452 | 1.8 | 0.15
Output | 0.00079513 | 0.00084209 | 0.00089383 | 0.1 | 0.00
Modify | 12.626 | 12.626 | 12.626 | 0.0 | 51.56
Other | | 0.001517 | | | 0.01
Comm | 0.052984 | 0.057914 | 0.062647 | 1.8 | 0.34
Output | 0.00076938 | 0.0010375 | 0.0018225 | 1.4 | 0.01
Modify | 9.3406 | 9.3408 | 9.341 | 0.0 | 55.35
Other | | 0.001289 | | | 0.01
Nlocal: 540 ave 540 max 540 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -116,4 +132,4 @@ Total # of neighbors = 2357856
Ave neighs/atom = 1091.6
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:24
Total wall time: 0:00:17

64
examples/streitz/log.5Oct16.streitz.wolf.g++.1 → examples/streitz/log.27Nov18.streitz.wolf.g++.1
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Streitz-Mintmire potential with alpha-alumina
# option to use with Ewald or Wolf sum
# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
@ -61,39 +62,54 @@ fix 2 all nve
run 100
Neighbor list info ...
3 neighbor list requests
update every 10 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 13
ghost atom cutoff = 13
binsize = 6.5 -> bins = 4 5 4
Memory usage per processor = 43.8231 Mbytes
binsize = 6.5, bins = 4 5 4
3 neighbor lists, perpetual/occasional/extra = 3 0 0
(1) pair coul/streitz, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair eam/alloy, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(3) fix qeq/slater, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 66.79 | 66.79 | 66.79 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul E_long c_q1 c_q2 v_qsum Press S/CPU
0 300 -6.3403863 -6.3791464 -2.7952901 -3.5838563 0 2.8665317 -1.9110211 2.7284841e-12 -25874.942 0
10 272.66671 -6.3403993 -6.375628 -2.7902909 -3.5853371 0 2.8636914 -1.9091276 -5.9117156e-12 -21564.556 0.81612507
20 220.54622 -6.3402616 -6.3687562 -2.7790072 -3.589749 0 2.863852 -1.9092346 -2.7284841e-12 -16449.483 0.86358366
30 180.22122 -6.3401053 -6.36339 -2.768798 -3.5945919 0 2.8639472 -1.9092981 -4.0927262e-12 -12688.515 0.86365801
40 163.64074 -6.3399908 -6.3611332 -2.7648763 -3.5962569 0 2.8623043 -1.9082029 5.9117156e-12 -12334.208 0.863544
50 153.73808 -6.3399173 -6.3597803 -2.7667004 -3.5930799 0 2.8578231 -1.9052154 -1.3642421e-12 -13908.747 0.86145214
60 139.1264 -6.3398818 -6.357857 -2.7702921 -3.5875649 0 2.8524119 -1.9016079 -2.7284841e-12 -14717.564 0.86116198
70 134.93296 -6.3398533 -6.3572867 -2.7724725 -3.5848142 0 2.849924 -1.8999493 4.5474735e-13 -12982.145 0.86628367
80 160.3429 -6.3398152 -6.3605315 -2.7722306 -3.5883009 0 2.8528608 -1.9019072 9.094947e-13 -8388.9494 0.86398157
90 205.15419 -6.3397713 -6.3662773 -2.7693832 -3.596894 0 2.8599384 -1.9066256 -9.094947e-13 -1208.0269 0.86058046
100 231.50843 -6.339741 -6.369652 -2.7640167 -3.6056353 0 2.8675277 -1.9116851 -1.8189894e-12 7331.3742 0.85974026
Loop time of 116.581 on 1 procs for 100 steps with 2160 atoms
0 300 -6.3403863 -6.3791464 -2.7952901 -3.5838563 0 2.8665317 -1.9110211 -2.7284841e-12 -25874.942 0
10 272.66671 -6.3403993 -6.375628 -2.7902909 -3.5853371 0 2.8636914 -1.9091276 4.5474735e-12 -21564.553 1.428018
20 220.54623 -6.3402616 -6.3687562 -2.7790072 -3.589749 0 2.863852 -1.9092346 -6.8212103e-12 -16449.483 1.5873243
30 180.22122 -6.3401053 -6.36339 -2.768798 -3.5945919 0 2.8639472 -1.9092981 9.094947e-13 -12688.517 1.5892821
40 163.64074 -6.3399908 -6.3611332 -2.7648763 -3.5962569 0 2.8623043 -1.9082029 2.2737368e-12 -12334.25 1.5885841
50 153.73807 -6.3399173 -6.3597803 -2.7667004 -3.5930799 0 2.8578231 -1.9052154 1.3642421e-12 -13908.751 1.5780942
60 139.1264 -6.3398818 -6.357857 -2.7702921 -3.5875649 0 2.8524119 -1.9016079 1.3642421e-12 -14717.538 1.5868676
70 134.93296 -6.3398533 -6.3572867 -2.7724725 -3.5848142 0 2.849924 -1.8999493 -4.5474735e-13 -12982.184 1.589379
80 160.34289 -6.3398152 -6.3605315 -2.7722306 -3.5883009 0 2.8528608 -1.9019072 -3.1832315e-12 -8388.9485 1.5812201
90 205.15422 -6.3397713 -6.3662773 -2.7693832 -3.596894 0 2.8599386 -1.9066257 -4.0927262e-12 -1208.1523 1.580384
100 231.50846 -6.339741 -6.369652 -2.7640167 -3.6056353 0 2.8675277 -1.9116851 -3.6379788e-12 7331.391 1.5711353
Loop time of 63.8366 on 1 procs for 100 steps with 2160 atoms
Performance: 0.030 ns/day, 809.593 hours/ns, 0.858 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 0.054 ns/day, 443.310 hours/ns, 1.567 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 68.334 | 68.334 | 68.334 | 0.0 | 58.61
Pair | 30.658 | 30.658 | 30.658 | 0.0 | 48.03
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.010072 | 0.010072 | 0.010072 | 0.0 | 0.01
Output | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.00
Modify | 48.234 | 48.234 | 48.234 | 0.0 | 41.37
Other | | 0.002206 | | | 0.00
Comm | 0.012245 | 0.012245 | 0.012245 | 0.0 | 0.02
Output | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.00
Modify | 33.164 | 33.164 | 33.164 | 0.0 | 51.95
Other | | 0.001392 | | | 0.00
Nlocal: 2160 ave 2160 max 2160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -108,4 +124,4 @@ Total # of neighbors = 2357856
Ave neighs/atom = 1091.6
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:01:57
Total wall time: 0:01:04

64
examples/streitz/log.5Oct16.streitz.wolf.g++.4 → examples/streitz/log.27Nov18.streitz.wolf.g++.4
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Streitz-Mintmire potential with alpha-alumina
# option to use with Ewald or Wolf sum
# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
@ -61,39 +62,54 @@ fix 2 all nve
run 100
Neighbor list info ...
3 neighbor list requests
update every 10 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 13
ghost atom cutoff = 13
binsize = 6.5 -> bins = 4 5 4
Memory usage per processor = 13.9811 Mbytes
binsize = 6.5, bins = 4 5 4
3 neighbor lists, perpetual/occasional/extra = 3 0 0
(1) pair coul/streitz, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair eam/alloy, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(3) fix qeq/slater, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 19.73 | 19.73 | 19.73 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul E_long c_q1 c_q2 v_qsum Press S/CPU
0 300 -6.3403863 -6.3791464 -2.7952901 -3.5838563 0 2.8665317 -1.9110211 4.5474735e-13 -25874.956 0
10 272.66671 -6.3403993 -6.375628 -2.7902909 -3.5853371 0 2.8636914 -1.9091276 -1.3642421e-12 -21564.555 3.1498495
20 220.54623 -6.3402616 -6.3687562 -2.7790072 -3.589749 0 2.863852 -1.9092346 -1.3642421e-12 -16449.483 3.2884449
30 180.22123 -6.3401053 -6.36339 -2.768798 -3.5945919 0 2.8639472 -1.9092981 1.3642421e-12 -12688.521 3.3407498
40 163.64074 -6.3399908 -6.3611332 -2.7648763 -3.5962569 0 2.8623043 -1.9082029 -9.094947e-13 -12334.216 3.2513632
50 153.73807 -6.3399173 -6.3597803 -2.7667004 -3.5930799 0 2.8578231 -1.9052154 4.5474735e-13 -13908.735 3.2545821
60 139.12639 -6.3398818 -6.357857 -2.7702921 -3.5875649 0 2.8524119 -1.901608 0 -14717.582 3.3020584
70 134.93296 -6.3398533 -6.3572867 -2.7724725 -3.5848142 0 2.849924 -1.8999493 -4.5474735e-13 -12982.152 3.3300311
80 160.3429 -6.3398152 -6.3605315 -2.7722306 -3.5883009 0 2.8528608 -1.9019072 -4.5474735e-13 -8388.9691 3.3716067
90 205.15418 -6.3397713 -6.3662773 -2.7693832 -3.596894 0 2.8599384 -1.9066256 -1.3642421e-12 -1208.0315 3.2650044
100 231.50843 -6.339741 -6.369652 -2.7640167 -3.6056353 0 2.8675276 -1.9116851 0 7331.4547 3.2807764
Loop time of 30.4655 on 4 procs for 100 steps with 2160 atoms
0 300 -6.3403863 -6.3791464 -2.7952901 -3.5838563 0 2.8665317 -1.9110211 9.094947e-13 -25874.957 0
10 272.66672 -6.3403993 -6.375628 -2.7902909 -3.5853371 0 2.8636914 -1.9091276 -2.2737368e-12 -21564.553 5.2615137
20 220.54623 -6.3402616 -6.3687562 -2.7790072 -3.589749 0 2.863852 -1.9092346 9.094947e-13 -16449.483 5.6907174
30 180.22123 -6.3401053 -6.36339 -2.768798 -3.5945919 0 2.8639472 -1.9092981 4.5474735e-13 -12688.521 5.8240034
40 163.64074 -6.3399908 -6.3611332 -2.7648763 -3.5962569 0 2.8623043 -1.9082029 0 -12334.214 5.7924103
50 153.73807 -6.3399173 -6.3597803 -2.7667004 -3.5930799 0 2.8578231 -1.9052154 -2.7284841e-12 -13908.738 5.5609047
60 139.12639 -6.3398818 -6.357857 -2.7702921 -3.5875649 0 2.8524119 -1.9016079 9.094947e-13 -14717.539 5.8733718
70 134.93296 -6.3398533 -6.3572867 -2.7724725 -3.5848142 0 2.8499241 -1.8999494 -4.5474735e-13 -12982.215 5.8723225
80 160.3429 -6.3398152 -6.3605315 -2.7722306 -3.5883009 0 2.8528607 -1.9019071 0 -8388.8771 5.6759992
90 205.15422 -6.3397713 -6.3662773 -2.7693832 -3.596894 0 2.8599384 -1.9066256 0 -1208.0057 5.8210112
100 231.50845 -6.339741 -6.369652 -2.7640167 -3.6056353 0 2.8675277 -1.9116851 -4.5474735e-13 7331.3767 5.8173821
Loop time of 17.5038 on 4 procs for 100 steps with 2160 atoms
Performance: 0.113 ns/day, 211.566 hours/ns, 3.282 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 0.197 ns/day, 121.554 hours/ns, 5.713 timesteps/s
98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 17.774 | 17.778 | 17.783 | 0.1 | 58.35
Pair | 8.2231 | 8.2312 | 8.2384 | 0.2 | 47.02
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.033262 | 0.037797 | 0.041712 | 1.9 | 0.12
Output | 0.0010474 | 0.0010778 | 0.0011182 | 0.1 | 0.00
Modify | 12.647 | 12.647 | 12.647 | 0.0 | 41.51
Other | | 0.001517 | | | 0.00
Comm | 0.040039 | 0.046999 | 0.055306 | 2.5 | 0.27
Output | 0.00074816 | 0.00099862 | 0.0017352 | 0.0 | 0.01
Modify | 9.2234 | 9.2236 | 9.2237 | 0.0 | 52.69
Other | | 0.001126 | | | 0.01
Nlocal: 540 ave 540 max 540 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -108,4 +124,4 @@ Total # of neighbors = 2357856
Ave neighs/atom = 1091.6
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:30
Total wall time: 0:00:17