83 lines
3.2 KiB
Plaintext
83 lines
3.2 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 = 0.000615383 secs
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group one id 2
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1 atoms in group one
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displace_atoms one move 0.1 0.2 0.3
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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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minimize 1.0e-6 1.0e-6 10 50
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WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:174)
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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) = 0.0279 | 0.0279 | 0.0279 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 300 0 0 -2067.8909 10.354878 8000
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1 300 0 0 -2068.0707 10.354878 8000
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2 300 0 0 -2068.252 10.354878 8000
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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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3 300 0 0 -2068.2797 10.354878 8000
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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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4 300 0 0 -2068.2799 10.354878 8000
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Loop time of 5.71024 on 1 procs for 4 steps with 3 atoms
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0.1% CPU use with 1 MPI tasks x 1 OpenMP threads
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-2067.96847053 -2068.35730416 -2068.35745184
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Force two-norm initial, final = 4.54685 0.124714
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Force max component initial, final = 3.48924 0.0859263
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Final line search alpha, max atom move = 1 0.0859263
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Iterations, force evaluations = 4 8
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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 | 6.2305e-07 | 6.2305e-07 | 6.2305e-07 | 0.0 | 0.00
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Comm | 1.1522e-05 | 1.1522e-05 | 1.1522e-05 | 0.0 | 0.00
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Output | 8.4217e-05 | 8.4217e-05 | 8.4217e-05 | 0.0 | 0.00
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Modify | 5.7099 | 5.7099 | 5.7099 | 0.0 | 99.99
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Other | | 0.0002355 | | | 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 = 2
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Dangerous builds not checked
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Total wall time: 0:00:10
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