77 lines
2.3 KiB
Plaintext
77 lines
2.3 KiB
Plaintext
LAMMPS (18 Sep 2018)
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# small W unit cell for use with NWChem
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variable mode index file
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if "${mode} == file" then "message client md file tmp.couple" elif "${mode} == zmq" "message client md zmq localhost:5555"
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message client md file tmp.couple
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variable x index 1
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variable y index 1
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variable z index 1
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units metal
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atom_style atomic
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atom_modify sort 0 0.0 map yes
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read_data data.W
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orthogonal box = (0 0 0) to (3.16 3.16 3.16)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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2 atoms
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mass 1 183.85
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replicate $x $y $z
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replicate 1 $y $z
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replicate 1 1 $z
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replicate 1 1 1
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orthogonal box = (0 0 0) to (3.16 3.16 3.16)
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1 by 1 by 1 MPI processor grid
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2 atoms
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Time spent = 0.000187325 secs
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velocity all create 300.0 87287 loop geom
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neighbor 0.3 bin
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neigh_modify delay 0 every 10 check no
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fix 1 all nve
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fix 2 all client/md
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fix_modify 2 energy yes
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thermo 1
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run 3
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Per MPI rank memory allocation (min/avg/max) = 1.8 | 1.8 | 1.8 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 300 0 0 -549.75686 36815830
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1 300 0 0 -549.75686 36815830
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2 300 0 0 -549.75686 36815830
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3 300 0 0 -549.75686 36815830
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Loop time of 0.400933 on 1 procs for 3 steps with 2 atoms
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Performance: 0.646 ns/day, 37.123 hours/ns, 7.483 timesteps/s
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0.1% 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 | 0 | 0 | 0.0 | 0.00
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 4.755e-06 | 4.755e-06 | 4.755e-06 | 0.0 | 0.00
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Output | 0.00010114 | 0.00010114 | 0.00010114 | 0.0 | 0.03
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Modify | 0.40082 | 0.40082 | 0.40082 | 0.0 | 99.97
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Other | | 1.232e-05 | | | 0.00
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Nlocal: 2 ave 2 max 2 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 7 ave 7 max 7 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 0
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Ave neighs/atom = 0
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Neighbor list builds = 0
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Dangerous builds not checked
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Total wall time: 0:00:09
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