95 lines
3.5 KiB
Groff
95 lines
3.5 KiB
Groff
LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
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using 1 OpenMP thread(s) per MPI task
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variable sname index h_atom.bohr
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units electron
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newton on
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boundary p p p
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atom_style electron
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read_data data.${sname}
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read_data data.h_atom.bohr
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Reading data file ...
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orthogonal box = (-1 -1 -1) to (1 1 1)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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2 atoms
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read_data CPU = 0.001 seconds
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pair_style eff/cut 1.0
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pair_coeff * *
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comm_modify vel yes
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compute energies all pair eff/cut
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variable eke equal c_energies[1]
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variable epauli equal c_energies[2]
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variable estatics equal c_energies[3]
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variable errestrain equal c_energies[4]
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compute peratom all stress/atom NULL
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compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
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variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
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compute effTemp all temp/eff
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compute effPress all pressure effTemp
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thermo 1
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thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press
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thermo_modify temp effTemp press effPress
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run 0
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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Your simulation uses code contributions which should be cited:
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- EFF package: doi:10.1002/jcc.21637
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
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Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
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Neighbor list info ...
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update: every = 1 steps, delay = 0 steps, check = yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 3
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ghost atom cutoff = 3
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binsize = 1.5, bins = 2 2 2
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair eff/cut, 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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WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:1202)
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Per MPI rank memory allocation (min/avg/max) = 4.301 | 4.301 | 4.301 Mbytes
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Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press
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0 -0.095769122 -0.095769122 0 1.5 0 -1.5957691 0 0 0 0
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Loop time of 2.4135e-06 on 4 procs for 0 steps with 2 atoms
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0.0% 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 | 0 | 0 | 0 | 0.0 | 0.00
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0 | 0 | 0 | 0.0 | 0.00
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Output | 0 | 0 | 0 | 0.0 | 0.00
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Modify | 0 | 0 | 0 | 0.0 | 0.00
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Other | | 2.414e-06 | | |100.00
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Nlocal: 0.5 ave 2 max 0 min
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Histogram: 3 0 0 0 0 0 0 0 0 1
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Nghost: 159.5 ave 160 max 158 min
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Histogram: 1 0 0 0 0 0 0 0 0 3
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Neighs: 9.25 ave 37 max 0 min
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Histogram: 3 0 0 0 0 0 0 0 0 1
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Total # of neighbors = 37
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Ave neighs/atom = 18.5
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:00
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