forked from lijiext/lammps
116 lines
4.1 KiB
Groff
116 lines
4.1 KiB
Groff
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LAMMPS (8 Mar 2018)
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using 1 OpenMP thread(s) per MPI task
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# Pure HNS crystal, ReaxFF tests for benchmarking LAMMPS
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# See README for more info
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variable x index 2
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variable y index 2
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variable z index 2
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variable t index 100
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units real
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atom_style charge
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atom_modify sort 100 0.0 # optional
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dimension 3
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boundary p p p
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box tilt large
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read_data data.hns-equil
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triclinic box = (0 0 0) to (22.326 11.1412 13.779) with tilt (0 -5.02603 0)
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2 by 1 by 2 MPI processor grid
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reading atoms ...
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304 atoms
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reading velocities ...
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304 velocities
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replicate $x $y $z bbox
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replicate 2 $y $z bbox
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replicate 2 2 $z bbox
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replicate 2 2 2 bbox
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triclinic box = (0 0 0) to (44.652 22.2824 27.5579) with tilt (0 -10.0521 0)
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2 by 1 by 2 MPI processor grid
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2432 atoms
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Time spent = 0.000398397 secs
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pair_style reax/c NULL
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pair_coeff * * ffield.reax.hns C H O N
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compute reax all pair reax/c
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neighbor 1.0 bin
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neigh_modify every 20 delay 0 check no
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timestep 0.1
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thermo_style custom step temp pe press evdwl ecoul vol
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thermo_modify norm yes
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thermo 10
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velocity all create 300.0 41279 loop geom
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fix 1 all nve
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fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c
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run 100
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Neighbor list info ...
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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 = 11
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ghost atom cutoff = 11
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binsize = 5.5, bins = 10 5 6
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair reax/c, perpetual
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attributes: half, newton off, ghost
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pair build: half/bin/newtoff/ghost
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stencil: half/ghost/bin/3d/newtoff
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bin: standard
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(2) fix qeq/reax, perpetual, copy from (1)
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attributes: half, newton off, ghost
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pair build: copy
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stencil: none
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bin: none
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Per MPI rank memory allocation (min/avg/max) = 126.6 | 126.6 | 126.6 Mbytes
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Step Temp PotEng Press E_vdwl E_coul Volume
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0 300 -113.27833 437.52112 -111.57687 -1.7014647 27418.867
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10 299.87174 -113.27778 2033.632 -111.57645 -1.7013325 27418.867
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20 300.81719 -113.28046 4817.5761 -111.57931 -1.7011463 27418.867
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30 301.8622 -113.28323 8302.9767 -111.58237 -1.7008609 27418.867
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40 302.4646 -113.28493 10519.481 -111.58446 -1.700467 27418.867
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50 300.79064 -113.27989 10402.312 -111.57987 -1.7000217 27418.867
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60 296.11534 -113.26599 7929.1393 -111.5664 -1.6995929 27418.867
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70 291.73354 -113.25289 5071.5368 -111.5537 -1.6991916 27418.867
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80 292.18901 -113.25399 5667.1118 -111.55519 -1.6987993 27418.867
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90 298.40793 -113.27253 7513.4029 -111.57409 -1.6984403 27418.867
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100 303.58247 -113.28809 10017.892 -111.58991 -1.698177 27418.867
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Loop time of 21.3933 on 4 procs for 100 steps with 2432 atoms
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Performance: 0.040 ns/day, 594.257 hours/ns, 4.674 timesteps/s
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97.6% 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 | 14.863 | 16.367 | 18.027 | 28.6 | 76.51
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Neigh | 0.23943 | 0.2422 | 0.24658 | 0.6 | 1.13
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Comm | 0.024331 | 1.6845 | 3.189 | 89.2 | 7.87
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Output | 0.00051165 | 0.00056899 | 0.00068665 | 0.0 | 0.00
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Modify | 3.0933 | 3.0969 | 3.0999 | 0.1 | 14.48
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Other | | 0.001784 | | | 0.01
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Nlocal: 608 ave 608 max 608 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 5738.25 ave 5742 max 5734 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Neighs: 231544 ave 231625 max 231466 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 926176
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Ave neighs/atom = 380.829
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Neighbor list builds = 5
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Dangerous builds not checked
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:21
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