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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11972 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-05-12 15:26:23 +00:00
parent 6773e3be00
commit 2c60c00b31
2 changed files with 51 additions and 51 deletions
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48
examples/comb/log.comb3.1Feb14.linux.1
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@ -1,4 +1,4 @@
LAMMPS (1 Feb 2014)
LAMMPS (11 May 2014)
# Graphene-OH on Cu2O (110) surface
units metal
@ -7,7 +7,7 @@ dimension 3
boundary p p p
read_data data.comb3-OHCCu
triclinic box = (0 0 0) to (21.3 24.6 23.8162) with tilt (0 0 0)
triclinic box = (0 0 0) to (21.3 24.6 33.8162) with tilt (0 0 0)
1 by 1 by 1 MPI processor grid
reading atoms ...
682 atoms
@ -37,37 +37,37 @@ thermo_modify norm yes
velocity all create 300.0 2398378
thermo 10
run 100
Memory usage per processor = 25.3823 Mbytes
Memory usage per processor = 4.47117 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz
0 300 -4.3728818 -4.411603 -3.8436746 -0.56792838 -21237.662 12479.212 21.3 24.6 23.8162
10 458.94724 -4.372855 -4.4320916 -3.8642354 -0.56785622 -18031.328 12479.212 21.3 24.6 23.8162
20 745.4043 -4.3728584 -4.4690682 -3.900652 -0.56841626 -17212.152 12479.212 21.3 24.6 23.8162
30 919.29702 -4.3729441 -4.4915983 -3.9225391 -0.56905928 -18506.161 12479.212 21.3 24.6 23.8162
40 966.9902 -4.3732198 -4.4980298 -3.9279672 -0.57006265 -27598.629 12479.212 21.3 24.6 23.8162
50 954.6119 -4.3732154 -4.4964277 -3.925068 -0.5713597 -23707.986 12479.212 21.3 24.6 23.8162
60 1052.8699 -4.3733735 -4.5092681 -3.9366105 -0.57265757 2649.3253 12479.212 21.3 24.6 23.8162
70 1183.0233 -4.3735985 -4.526292 -3.9524058 -0.57388625 9391.824 12479.212 21.3 24.6 23.8162
80 1248.4286 -4.373826 -4.5349614 -3.9598431 -0.5751183 12244.153 12479.212 21.3 24.6 23.8162
90 1294.4259 -4.3741281 -4.5412004 -3.9649553 -0.57624518 17321.594 12479.212 21.3 24.6 23.8162
100 1322.0463 -4.37436 -4.5449973 -3.9676616 -0.57733571 21583.518 12479.212 21.3 24.6 23.8162
Loop time of 18.5024 on 1 procs for 100 steps with 682 atoms
0 300 -2.3270126 -2.3657338 -1.7978067 -0.56792713 21594.196 17719.012 21.3 24.6 33.8162
10 478.0603 -2.3269803 -2.3886838 -1.8209127 -0.56777109 23710.285 17719.012 21.3 24.6 33.8162
20 814.80333 -2.3269776 -2.4321448 -1.8640442 -0.5681006 23470.546 17719.012 21.3 24.6 33.8162
30 1057.7976 -2.3270931 -2.4636237 -1.8952156 -0.56840806 21318.443 17719.012 21.3 24.6 33.8162
40 1181.0863 -2.3273291 -2.4797726 -1.9107617 -0.56901089 12287.617 17719.012 21.3 24.6 33.8162
50 1260.4426 -2.327182 -2.4898681 -1.9199876 -0.56988046 14920.176 17719.012 21.3 24.6 33.8162
60 1420.2752 -2.3273048 -2.5106206 -1.9398802 -0.57074041 34149.68 17719.012 21.3 24.6 33.8162
70 1637.2855 -2.3275266 -2.538852 -1.9673056 -0.57154647 48501.634 17719.012 21.3 24.6 33.8162
80 1842.2774 -2.3278122 -2.5655961 -1.9932476 -0.5723485 51133.322 17719.012 21.3 24.6 33.8162
90 2030.6604 -2.3282513 -2.5903498 -2.0173162 -0.57303362 50474.741 17719.012 21.3 24.6 33.8162
100 2148.8242 -2.3286078 -2.6059579 -2.0323384 -0.57361944 43730.685 17719.012 21.3 24.6 33.8162
Loop time of 17.3159 on 1 procs for 100 steps with 682 atoms
Pair time (%) = 8.40819 (45.4438)
Neigh time (%) = 0.074784 (0.404186)
Comm time (%) = 0.00549436 (0.0296954)
Outpt time (%) = 0.000240088 (0.0012976)
Other time (%) = 10.0137 (54.121)
Pair time (%) = 7.25847 (41.918)
Neigh time (%) = 0.0360692 (0.208301)
Comm time (%) = 0.00386763 (0.0223357)
Outpt time (%) = 0.000226736 (0.00130941)
Other time (%) = 10.0172 (57.85)
Nlocal: 682 ave 682 max 682 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6390 ave 6390 max 6390 min
Nghost: 4150 ave 4150 max 4150 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 365314 ave 365314 max 365314 min
FullNghs: 355236 ave 355236 max 355236 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 365314
Ave neighs/atom = 535.651
Total # of neighbors = 355236
Ave neighs/atom = 520.874
Neighbor list builds = 1
Dangerous builds = 0

54
examples/comb/log.comb3.1Feb14.linux.4
View File

@ -1,4 +1,4 @@
LAMMPS (1 Feb 2014)
LAMMPS (11 May 2014)
# Graphene-OH on Cu2O (110) surface
units metal
@ -7,7 +7,7 @@ dimension 3
boundary p p p
read_data data.comb3-OHCCu
triclinic box = (0 0 0) to (21.3 24.6 23.8162) with tilt (0 0 0)
triclinic box = (0 0 0) to (21.3 24.6 33.8162) with tilt (0 0 0)
1 by 2 by 2 MPI processor grid
reading atoms ...
682 atoms
@ -37,37 +37,37 @@ thermo_modify norm yes
velocity all create 300.0 2398378
thermo 10
run 100
Memory usage per processor = 12.8135 Mbytes
Memory usage per processor = 4.95436 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz
0 300 -4.3728818 -4.411603 -3.8436746 -0.56792838 -21237.662 12479.212 21.3 24.6 23.8162
10 458.94724 -4.372855 -4.4320916 -3.8642354 -0.56785622 -18031.328 12479.212 21.3 24.6 23.8162
20 745.4043 -4.3728584 -4.4690682 -3.900652 -0.56841626 -17212.152 12479.212 21.3 24.6 23.8162
30 919.29702 -4.3729441 -4.4915983 -3.9225391 -0.56905928 -18506.161 12479.212 21.3 24.6 23.8162
40 966.9902 -4.3732198 -4.4980298 -3.9279672 -0.57006265 -27598.629 12479.212 21.3 24.6 23.8162
50 954.6119 -4.3732154 -4.4964277 -3.925068 -0.5713597 -23707.986 12479.212 21.3 24.6 23.8162
60 1052.8699 -4.3733735 -4.5092681 -3.9366105 -0.57265757 2649.3253 12479.212 21.3 24.6 23.8162
70 1183.0233 -4.3735985 -4.526292 -3.9524058 -0.57388625 9391.824 12479.212 21.3 24.6 23.8162
80 1248.4286 -4.373826 -4.5349614 -3.9598431 -0.5751183 12244.153 12479.212 21.3 24.6 23.8162
90 1294.4259 -4.3741281 -4.5412004 -3.9649553 -0.57624518 17321.594 12479.212 21.3 24.6 23.8162
100 1322.0463 -4.37436 -4.5449973 -3.9676616 -0.57733571 21583.518 12479.212 21.3 24.6 23.8162
Loop time of 8.13762 on 4 procs for 100 steps with 682 atoms
0 300 -2.3270126 -2.3657338 -1.7978067 -0.56792713 21594.196 17719.012 21.3 24.6 33.8162
10 478.0603 -2.3269803 -2.3886838 -1.8209127 -0.56777109 23710.285 17719.012 21.3 24.6 33.8162
20 814.80333 -2.3269776 -2.4321448 -1.8640442 -0.5681006 23470.546 17719.012 21.3 24.6 33.8162
30 1057.7976 -2.3270931 -2.4636237 -1.8952156 -0.56840806 21318.443 17719.012 21.3 24.6 33.8162
40 1181.0863 -2.3273291 -2.4797726 -1.9107617 -0.56901089 12287.617 17719.012 21.3 24.6 33.8162
50 1260.4426 -2.327182 -2.4898681 -1.9199876 -0.56988046 14920.176 17719.012 21.3 24.6 33.8162
60 1420.2752 -2.3273048 -2.5106206 -1.9398802 -0.57074041 34149.68 17719.012 21.3 24.6 33.8162
70 1637.2855 -2.3275266 -2.538852 -1.9673056 -0.57154647 48501.634 17719.012 21.3 24.6 33.8162
80 1842.2774 -2.3278122 -2.5655961 -1.9932476 -0.5723485 51133.322 17719.012 21.3 24.6 33.8162
90 2030.6604 -2.3282513 -2.5903498 -2.0173162 -0.57303362 50474.741 17719.012 21.3 24.6 33.8162
100 2148.8242 -2.3286078 -2.6059579 -2.0323384 -0.57361944 43730.685 17719.012 21.3 24.6 33.8162
Loop time of 8.04903 on 4 procs for 100 steps with 682 atoms
Pair time (%) = 3.10767 (38.189)
Neigh time (%) = 0.038151 (0.468823)
Comm time (%) = 0.765678 (9.40911)
Outpt time (%) = 0.000375092 (0.00460936)
Other time (%) = 4.22574 (51.9285)
Pair time (%) = 2.56114 (31.8192)
Neigh time (%) = 0.022868 (0.284109)
Comm time (%) = 0.897084 (11.1452)
Outpt time (%) = 0.000355363 (0.00441498)
Other time (%) = 4.56758 (56.747)
Nlocal: 170.5 ave 234 max 113 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 3861.75 ave 4574 max 3158 min
Nlocal: 170.5 ave 259 max 100 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 2869 ave 3578 max 2147 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 91328.5 ave 129432 max 56453 min
Histogram: 2 0 0 0 0 0 0 0 1 1
FullNghs: 88809 ave 139203 max 48175 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Total # of neighbors = 365314
Ave neighs/atom = 535.651
Total # of neighbors = 355236
Ave neighs/atom = 520.874
Neighbor list builds = 1
Dangerous builds = 0