forked from lijiext/lammps
177 lines
5.9 KiB
Groff
177 lines
5.9 KiB
Groff
LAMMPS (7 Aug 2019)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93)
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using 1 OpenMP thread(s) per MPI task
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# Steinhardt-Nelson bond orientational order parameters for BCC
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variable rcut equal 3.0
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boundary p p p
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atom_style atomic
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neighbor 0.3 bin
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neigh_modify delay 5
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# create geometry
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lattice bcc 1.0
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Lattice spacing in x,y,z = 1.25992 1.25992 1.25992
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region box block 0 3 0 3 0 3
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create_box 1 box
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Created orthogonal box = (0 0 0) to (3.77976 3.77976 3.77976)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 54 atoms
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create_atoms CPU = 0.000282049 secs
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mass 1 1.0
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# LJ potentials
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pair_style lj/cut ${rcut}
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pair_style lj/cut 3
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pair_coeff * * 1.0 1.0 ${rcut}
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pair_coeff * * 1.0 1.0 3
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# 14 neighbors, perfect crystal
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compute qlwlhat all orientorder/atom degrees 6 2 4 6 8 10 12 nnn 14 wl/hat yes
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compute avql all reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5] c_qlwlhat[6]
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compute avwlhat all reduce ave c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10] c_qlwlhat[11] c_qlwlhat[12]
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thermo_style custom step temp epair etotal c_avql[*] c_avwlhat[*]
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run 0
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WARNING: No fixes defined, atoms won't move (../verlet.cpp:52)
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Neighbor list info ...
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update every 1 steps, delay 5 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 3.3
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ghost atom cutoff = 3.3
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binsize = 1.65, bins = 3 3 3
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2 neighbor lists, perpetual/occasional/extra = 1 1 0
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(1) pair lj/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/newton
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bin: standard
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(2) compute orientorder/atom, occasional
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attributes: full, newton on
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.746 | 3.746 | 3.746 Mbytes
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Step Temp E_pair TotEng c_avql[1] c_avql[2] c_avql[3] c_avql[4] c_avql[5] c_avql[6] c_avwlhat[1] c_avwlhat[2] c_avwlhat[3] c_avwlhat[4] c_avwlhat[5] c_avwlhat[6]
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0 0 -7.8104466 -7.8104466 8.6570408e-17 0.036369648 0.51068823 0.42932247 0.19519122 0.40479919 0 0.15931737 0.013160601 0.058454791 -0.090130212 -0.049573639
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Loop time of 9.53674e-07 on 1 procs for 0 steps with 54 atoms
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209.7% 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 | 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 | | 9.537e-07 | | |100.00
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Nlocal: 54 ave 54 max 54 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1187 ave 1187 max 1187 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 4536 ave 4536 max 4536 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 9072 ave 9072 max 9072 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 9072
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Ave neighs/atom = 168
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Neighbor list builds = 0
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Dangerous builds = 0
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# check Q_l values
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print " "
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print "*******************************************************************"
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*******************************************************************
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print " "
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print "Comparison with reference values of Q_l "
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Comparison with reference values of Q_l
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print " [Table I in W. Mickel, S. C. Kapfer,"
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[Table I in W. Mickel, S. C. Kapfer,
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print " G. E. Schroeder-Turkand, K. Mecke, "
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G. E. Schroeder-Turkand, K. Mecke,
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print " J. Chem. Phys. 138, 044501 (2013).]"
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J. Chem. Phys. 138, 044501 (2013).]
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print " "
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variable q2ref equal 0.0
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variable q4ref equal 0.036
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variable q6ref equal 0.511
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variable q8ref equal 0.429
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variable q10ref equal 0.195
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variable q12ref equal 0.405
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variable q2 equal c_avql[1]
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variable q4 equal c_avql[2]
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variable q6 equal c_avql[3]
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variable q8 equal c_avql[4]
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variable q10 equal c_avql[5]
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variable q12 equal c_avql[6]
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print "q2 = $(v_q2:%10.6f) delta = $(v_q2-v_q2ref:%10.4f)"
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q2 = 0.000000 delta = 0.0000
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print "q4 = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)"
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q4 = 0.036370 delta = 0.0004
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print "q6 = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)"
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q6 = 0.510688 delta = -0.0003
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print "q8 = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)"
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q8 = 0.429322 delta = 0.0003
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print "q10 = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)"
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q10 = 0.195191 delta = 0.0002
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print "q12 = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)"
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q12 = 0.404799 delta = -0.0002
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# check W_l_hat values
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print " "
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print "Comparison with reference values of W_l_hat"
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Comparison with reference values of W_l_hat
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print " [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, "
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[Table I in P. Steinhardt, D. Nelson, and M. Ronchetti,
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print " Phys. Rev. B 28, 784 (1983).]"
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Phys. Rev. B 28, 784 (1983).]
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print " "
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variable w4hatref equal 0.159317
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variable w6hatref equal 0.013161
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variable w8hatref equal -0.058455
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variable w10hatref equal -0.090130
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variable w4hat equal c_avwlhat[2]
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variable w6hat equal c_avwlhat[3]
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variable w8hat equal c_avwlhat[4]
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variable w10hat equal c_avwlhat[5]
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print "w4hat = $(v_w4hat:%10.6f) delta = $(v_w4hat-v_w4hatref:%10.6f)"
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w4hat = 0.159317 delta = 0.000000
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print "w6hat = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)"
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w6hat = 0.013161 delta = -0.000000
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print "w8hat = $(v_w8hat:%10.6f) delta = $(v_w8hat-v_w8hatref:%10.6f)"
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w8hat = 0.058455 delta = 0.116910
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print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)"
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w10hat = -0.090130 delta = -0.000000
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print " "
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print "*******************************************************************"
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*******************************************************************
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print " "
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Total wall time: 0:00:00
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