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 1 by 1 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) = 5.38 | 5.38 | 5.38 Mbytes
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Step Time Temp Press
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0 0 300 7459.7935
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100 100 309.27219 6997.2438
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200 200 311.23318 9940.3922
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300 300 300.14145 7970.3486
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400 400 293.17924 8390.7272
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500 500 285.9647 7304.1147
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600 600 291.15512 6605.1675
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700 700 294.54557 7708.3815
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800 800 288.72442 8641.2675
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900 900 294.83288 7145.1684
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1000 1000 291.12446 8525.4556
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Loop time of 10.1894 on 1 procs for 1000 steps with 2180 atoms
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Performance: 8.479 ns/day, 2.830 hours/ns, 98.141 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 | 10.02 | 10.02 | 10.02 | 0.0 | 98.34
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Neigh | 0.087623 | 0.087623 | 0.087623 | 0.0 | 0.86
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Comm | 0.055526 | 0.055526 | 0.055526 | 0.0 | 0.54
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Output | 0.00026505 | 0.00026505 | 0.00026505 | 0.0 | 0.00
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Modify | 0.013958 | 0.013958 | 0.013958 | 0.0 | 0.14
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Other | | 0.01163 | | | 0.11
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Nlocal: 2180 ave 2180 max 2180 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 6741 ave 6741 max 6741 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 261567 ave 261567 max 261567 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 261567
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Ave neighs/atom = 119.98486
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Neighbor list builds = 14
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Dangerous builds = 0
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Total wall time: 0:00:10
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