67 lines
2.4 KiB
Plaintext
67 lines
2.4 KiB
Plaintext
LAMMPS (19 Sep 2019)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93)
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using 1 OpenMP thread(s) per MPI task
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# H2O 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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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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boundary m m m
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read_data data.h2o
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orthogonal box = (-10 -10 -10) to (10 10 10)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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3 atoms
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read_data CPU = 0.000608759 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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WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:166)
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Per MPI rank memory allocation (min/avg/max) = 0.0276 | 0.0276 | 0.0276 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 300 0 0 -2068.2746 10.354878 8000
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1 200.33191 0 0 -2068.2704 6.9147085 8000
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2 152.36218 0 0 -2068.269 5.2589726 8000
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3 227.40679 0 0 -2068.2722 7.8492321 8000
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Loop time of 1.90319 on 1 procs for 3 steps with 3 atoms
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Performance: 0.136 ns/day, 176.221 hours/ns, 1.576 timesteps/s
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0.0% 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 | 3.9274e-06 | 3.9274e-06 | 3.9274e-06 | 0.0 | 0.00
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Output | 0.00011798 | 0.00011798 | 0.00011798 | 0.0 | 0.01
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Modify | 1.9031 | 1.9031 | 1.9031 | 0.0 | 99.99
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Other | | 1.054e-05 | | | 0.00
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Nlocal: 3 ave 3 max 3 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 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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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: 0:00:07
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