107 lines
3.8 KiB
Groff
107 lines
3.8 KiB
Groff
LAMMPS (24 Mar 2022)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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# Coarse-Grained SPC/E Water
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variable T equal 300.0
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variable rc equal 9.0
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variable rcD equal 10.0
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units real
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boundary p p p
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atom_style atomic
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dimension 3
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newton on
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comm_modify vel yes
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read_data cg_spce.data
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Reading data file ...
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orthogonal box = (0 0 0) to (40.31 40.31 40.31)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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2180 atoms
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read_data CPU = 0.003 seconds
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pair_style hybrid/overlay table spline 1000 dpd/tstat ${T} ${T} ${rc} 385262
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pair_style hybrid/overlay table spline 1000 dpd/tstat 300 ${T} ${rc} 385262
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pair_style hybrid/overlay table spline 1000 dpd/tstat 300 300 ${rc} 385262
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pair_style hybrid/overlay table spline 1000 dpd/tstat 300 300 9 385262
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pair_coeff 1 1 table cg_spce_table.pot VOTCA ${rc}
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pair_coeff 1 1 table cg_spce_table.pot VOTCA 9
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WARNING: 16 of 351 force values in table VOTCA are inconsistent with -dE/dr.
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WARNING: Should only be flagged at inflection points (src/pair_table.cpp:465)
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pair_coeff 1 1 dpd/tstat 10.0 ${rcD}
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pair_coeff 1 1 dpd/tstat 10.0 10
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timestep 1.0
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run_style verlet
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velocity all create ${T} 68768932
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velocity all create 300 68768932
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thermo_style custom step time temp press
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thermo 100
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fix 1 all nve
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run 1000
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generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 12
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ghost atom cutoff = 12
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binsize = 6, bins = 7 7 7
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair table, 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
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bin: standard
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(2) pair dpd/tstat, perpetual, copy from (1)
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attributes: half, newton on
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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) = 3.695 | 3.696 | 3.697 Mbytes
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Step Time Temp Press
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0 0 300 7929.9249
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100 100 305.51763 8531.8105
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200 200 304.43334 8697.989
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300 300 292.42805 6865.4712
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400 400 300.66447 7606.6995
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500 500 298.43456 8713.2403
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600 600 298.10981 6913.5475
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700 700 297.39737 9121.8642
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800 800 298.23888 7833.1307
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900 900 293.91793 8423.8417
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1000 1000 299.65933 7974.9976
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Loop time of 2.82436 on 4 procs for 1000 steps with 2180 atoms
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Performance: 30.591 ns/day, 0.785 hours/ns, 354.062 timesteps/s
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99.7% 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 | 2.6238 | 2.644 | 2.6909 | 1.7 | 93.61
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Neigh | 0.021524 | 0.021958 | 0.022778 | 0.3 | 0.78
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Comm | 0.10035 | 0.1479 | 0.16842 | 7.2 | 5.24
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Output | 0.00019058 | 0.00021173 | 0.00026852 | 0.0 | 0.01
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Modify | 0.0041395 | 0.0041846 | 0.0042798 | 0.1 | 0.15
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Other | | 0.006091 | | | 0.22
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Nlocal: 545 ave 559 max 536 min
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Histogram: 1 0 1 1 0 0 0 0 0 1
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Nghost: 3613.5 ave 3634 max 3604 min
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Histogram: 1 2 0 0 0 0 0 0 0 1
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Neighs: 65402 ave 68101 max 63621 min
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Histogram: 1 1 0 0 1 0 0 0 0 1
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Total # of neighbors = 261608
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Ave neighs/atom = 120.00367
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Neighbor list builds = 14
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Dangerous builds = 0
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Total wall time: 0:00:02
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