LAMMPS (27 May 2014) WARNING: OMP_NUM_THREADS environment is not set. (../comm_brick.cpp:82) using 1 OpenMP thread(s) per MPI task ############################################ Initialization ############################################ clear WARNING: OMP_NUM_THREADS environment is not set. (../comm_brick.cpp:82) using 1 OpenMP thread(s) per MPI task variable fname index ecap.in units metal dimension 3 boundary p p p atom_style atomic ############################################ Atom difinition ########################################### region box block 0 10 0 10 0 10 create_box 1 box Created orthogonal box = (0 0 0) to (10 10 10) 1 by 1 by 1 MPI processor grid lattice hcp 3.184215 orient x 3 -1 0 orient y 0 0 1 orient z -1 -3 0 Lattice spacing in x,y,z = 4.76488 5.1998 6.23914 create_atoms 1 region box Created 48 atoms ############################################ Alloying ################################################## ############################################ Force Field ############################################### pair_style eam/fs pair_coeff * * Mg.eam.fs Mg ############################################ Neighbor condition ######################################## neighbor 0.3 bin neigh_modify every 1 delay 1 check yes ############################################ Compute ################################################### compute eng all pe/atom compute ackland all ackland/atom compute mytemp all temp compute mypress all pressure mytemp pair compute bpv all basal/atom ############################################ equilibrium Press=0 temp=x ############################### reset_timestep 0 thermo 100 thermo_style custom step temp lx ly lz pxx pyy pzz press pe thermo_modify press mypress temp mytemp dump 1 all cfg 100 dump.1.*.cfg mass type xs ys zs id c_eng c_ackland c_bpv[1] c_bpv[2] c_bpv[3] dump_modify 1 element Mg #============================================================================================================= variable x equal 100 velocity all create $x 123456 rot no mom yes velocity all create 100 123456 rot no mom yes fix 1 all npt temp $x $x 0.5 aniso 0 0 1 drag 1 fix 1 all npt temp 100 $x 0.5 aniso 0 0 1 drag 1 fix 1 all npt temp 100 100 0.5 aniso 0 0 1 drag 1 fix_modify 1 press mypress temp mytemp run 200 Memory usage per processor = 4.51108 Mbytes Step Temp Lx Ly Lz Pxx Pyy Pzz Press PotEng 0 100 10 10 10 368941.41 50646.905 131828.17 183805.5 -5.9669469 100 1142.1892 13.505607 11.180908 11.42194 15334.028 -20504.463 2132.8529 -1012.5274 -48.245422 200 1104.5296 15.604499 10.203741 11.937481 -4549.3004 3278.8384 -4465.59 -1912.0173 -55.263214 Loop time of 0.20357 on 1 procs (1 MPI x 1 OpenMP) for 200 steps with 48 atoms Pair time (%) = 0.120344 (59.1168) Neigh time (%) = 0.0257146 (12.6318) Comm time (%) = 0.0294273 (14.4556) Outpt time (%) = 0.0122988 (6.04157) Other time (%) = 0.0157852 (7.75419) Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 558 ave 558 max 558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2344 ave 2344 max 2344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2344 Ave neighs/atom = 48.8333 Neighbor list builds = 51 Dangerous builds = 0 unfix 1 undump 1 print "All Done." All Done.