update log files for melt and micelle example
This commit is contained in:
Axel Kohlmeyer
@ -1,4 +1,5 @@
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LAMMPS (5 Oct 2016)
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LAMMPS (27 Nov 2018)
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using 1 OpenMP thread(s) per MPI task
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# 3d Lennard-Jones melt
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units lj
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@ -12,6 +13,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 4000 atoms
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Time spent = 0.000645638 secs
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mass 1 1.0
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velocity all create 3.0 87287
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@ -35,13 +37,18 @@ fix 1 all nve
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thermo 50
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run 250
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Neighbor list info ...
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1 neighbor list requests
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update every 20 steps, delay 0 steps, check no
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4 -> bins = 12 12 12
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Memory usage per processor = 2.19271 Mbytes
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binsize = 1.4, bins = 12 12 12
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair lj/cut, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/3d/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.221 | 3.221 | 3.221 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 3 -6.7733681 0 -2.2744931 -3.7033504
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50 1.6758903 -4.7955425 0 -2.2823355 5.670064
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@ -49,20 +56,20 @@ Step Temp E_pair E_mol TotEng Press
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150 1.6324555 -4.7286791 0 -2.280608 5.9589514
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200 1.6630725 -4.7750988 0 -2.2811136 5.7364886
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250 1.6275257 -4.7224992 0 -2.281821 5.9567365
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Loop time of 0.724365 on 1 procs for 250 steps with 4000 atoms
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Loop time of 0.729809 on 1 procs for 250 steps with 4000 atoms
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Performance: 149096.106 tau/day, 345.130 timesteps/s
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99.8% CPU use with 1 MPI tasks x no OpenMP threads
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Performance: 147983.915 tau/day, 342.555 timesteps/s
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99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.61654 | 0.61654 | 0.61654 | 0.0 | 85.11
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Neigh | 0.081313 | 0.081313 | 0.081313 | 0.0 | 11.23
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Comm | 0.010941 | 0.010941 | 0.010941 | 0.0 | 1.51
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Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01
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Modify | 0.012401 | 0.012401 | 0.012401 | 0.0 | 1.71
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Other | | 0.003077 | | | 0.42
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Pair | 0.60661 | 0.60661 | 0.60661 | 0.0 | 83.12
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Neigh | 0.092198 | 0.092198 | 0.092198 | 0.0 | 12.63
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Comm | 0.013581 | 0.013581 | 0.013581 | 0.0 | 1.86
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Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02
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Modify | 0.014395 | 0.014395 | 0.014395 | 0.0 | 1.97
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Other | | 0.002878 | | | 0.39
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Nlocal: 4000 ave 4000 max 4000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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@ -1,4 +1,5 @@
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LAMMPS (5 Oct 2016)
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LAMMPS (27 Nov 2018)
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using 1 OpenMP thread(s) per MPI task
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# 3d Lennard-Jones melt
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units lj
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@ -12,6 +13,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
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1 by 2 by 2 MPI processor grid
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create_atoms 1 box
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Created 4000 atoms
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Time spent = 0.00041604 secs
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mass 1 1.0
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velocity all create 3.0 87287
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@ -35,13 +37,18 @@ fix 1 all nve
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thermo 50
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run 250
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Neighbor list info ...
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1 neighbor list requests
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update every 20 steps, delay 0 steps, check no
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4 -> bins = 12 12 12
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Memory usage per processor = 2.10344 Mbytes
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binsize = 1.4, bins = 12 12 12
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair lj/cut, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/3d/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 2.705 | 2.705 | 2.705 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 3 -6.7733681 0 -2.2744931 -3.7033504
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50 1.6754119 -4.7947589 0 -2.2822693 5.6615925
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@ -49,20 +56,20 @@ Step Temp E_pair E_mol TotEng Press
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150 1.6596605 -4.7699432 0 -2.2810749 5.7830138
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200 1.6371874 -4.7365462 0 -2.2813789 5.9246674
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250 1.6323462 -4.7292021 0 -2.2812949 5.9762238
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Loop time of 0.210997 on 4 procs for 250 steps with 4000 atoms
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Loop time of 0.223329 on 4 procs for 250 steps with 4000 atoms
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Performance: 511855.365 tau/day, 1184.850 timesteps/s
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99.6% CPU use with 4 MPI tasks x no OpenMP threads
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Performance: 483592.231 tau/day, 1119.426 timesteps/s
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97.3% CPU use with 4 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.15475 | 0.16099 | 0.1682 | 1.2 | 76.30
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Neigh | 0.020829 | 0.021108 | 0.021522 | 0.2 | 10.00
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Comm | 0.01674 | 0.024412 | 0.030987 | 3.3 | 11.57
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Output | 0.00011587 | 0.0001238 | 0.00013185 | 0.1 | 0.06
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Modify | 0.0031242 | 0.0031361 | 0.0031476 | 0.0 | 1.49
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Other | | 0.001227 | | | 0.58
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Pair | 0.15881 | 0.16314 | 0.16859 | 0.9 | 73.05
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Neigh | 0.02472 | 0.025218 | 0.025828 | 0.3 | 11.29
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Comm | 0.025185 | 0.030091 | 0.034351 | 1.9 | 13.47
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Output | 0.00015163 | 0.00019169 | 0.00030899 | 0.0 | 0.09
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Modify | 0.0037532 | 0.0038366 | 0.0040054 | 0.2 | 1.72
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Other | | 0.00085 | | | 0.38
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Nlocal: 1000 ave 1010 max 982 min
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Histogram: 1 0 0 0 0 0 1 0 0 2
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