# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.031088918447495*${_u_distance} variable latticeconst_converted equal 3.031088918447495*1 lattice bcc ${latticeconst_converted} lattice bcc 3.03108891844749 Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.310889 30.310889 30.310889) create_atoms CPU = 0.004 seconds variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 kim_interactions V WARNING: 'kim_' has been renamed to 'kim '. Please update your input. kim interactions V #=== BEGIN kim interactions ================================== pair_style kim MEAM_LAMMPS_OhSeolLee_2020_CoV__MO_771146361182_001 pair_coeff * * V #=== END kim interactions ==================================== mass 1 ${mass_converted} mass 1 50.9415 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 27848.1295338222 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1295338222/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1295338222/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1295338222/(1*1*${_u_distance}) variable V0_metal equal 27848.1295338222/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 27848.1295338222*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 27848.1295338222 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 @Article{tadmor:elliott:2011, author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, journal = {{JOM}}, year = 2011, volume = 63, number = 17, pages = {17}, doi = {10.1007/s11837-011-0102-6} } - OpenKIM potential: https://openkim.org/cite/MO_771146361182_001#item-citation CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10524.253 -10524.253 -10600 -10600 293.15 293.15 27848.13 27848.13 2905.2837 2905.2837 1000 -10441.898 -10441.898 -10524.384 -10524.384 319.22967 319.22967 28071.997 28071.997 -1746.6919 -1746.6919 Loop time of 214.412 on 1 procs for 1000 steps with 2000 atoms Performance: 0.403 ns/day, 59.559 hours/ns, 4.664 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.92 | 213.92 | 213.92 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096618 | 0.096618 | 0.096618 | 0.0 | 0.05 Output | 0.00019495 | 0.00019495 | 0.00019495 | 0.0 | 0.00 Modify | 0.33527 | 0.33527 | 0.33527 | 0.0 | 0.16 Other | | 0.05877 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10441.898 -10441.898 -10524.384 -10524.384 319.22967 319.22967 28071.997 28071.997 -1746.6919 -1746.6919 2000 -10445.504 -10445.504 -10522.254 -10522.254 297.02906 297.02906 28054.604 28054.604 -712.02634 -712.02634 Loop time of 201.913 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.087 hours/ns, 4.953 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.43 | 201.43 | 201.43 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094576 | 0.094576 | 0.094576 | 0.0 | 0.05 Output | 0.00019168 | 0.00019168 | 0.00019168 | 0.0 | 0.00 Modify | 0.33248 | 0.33248 | 0.33248 | 0.0 | 0.16 Other | | 0.05886 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197550.0 ave 197550 max 197550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197550 Ave neighs/atom = 98.775000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10445.504 -10445.504 -10522.254 -10522.254 297.02906 297.02906 28054.604 28054.604 -712.02634 -712.02634 3000 -10444.915 -10444.915 -10520.059 -10520.059 290.81287 290.81287 28010.515 28010.515 1791.5538 1791.5538 Loop time of 201.643 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.012 hours/ns, 4.959 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.16 | 201.16 | 201.16 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093054 | 0.093054 | 0.093054 | 0.0 | 0.05 Output | 0.00018809 | 0.00018809 | 0.00018809 | 0.0 | 0.00 Modify | 0.33199 | 0.33199 | 0.33199 | 0.0 | 0.16 Other | | 0.05964 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197860.0 ave 197860 max 197860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197860 Ave neighs/atom = 98.930000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10444.915 -10444.915 -10520.059 -10520.059 290.81287 290.81287 28010.515 28010.515 1791.5538 1791.5538 4000 -10444.654 -10444.654 -10517.275 -10517.275 281.04808 281.04808 28040.941 28040.941 192.57984 192.57984 Loop time of 202.188 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.163 hours/ns, 4.946 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.7 | 201.7 | 201.7 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09507 | 0.09507 | 0.09507 | 0.0 | 0.05 Output | 0.00019314 | 0.00019314 | 0.00019314 | 0.0 | 0.00 Modify | 0.33268 | 0.33268 | 0.33268 | 0.0 | 0.16 Other | | 0.05913 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198282.0 ave 198282 max 198282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198282 Ave neighs/atom = 99.141000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10444.654 -10444.654 -10517.275 -10517.275 281.04808 281.04808 28040.941 28040.941 192.57984 192.57984 5000 -10443.647 -10443.647 -10520.943 -10520.943 299.14295 299.14295 28088.505 28088.505 -2260.2623 -2260.2623 Loop time of 202.428 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.230 hours/ns, 4.940 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.94 | 201.94 | 201.94 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094244 | 0.094244 | 0.094244 | 0.0 | 0.05 Output | 0.00015546 | 0.00015546 | 0.00015546 | 0.0 | 0.00 Modify | 0.33526 | 0.33526 | 0.33526 | 0.0 | 0.17 Other | | 0.05952 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197758.0 ave 197758 max 197758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197758 Ave neighs/atom = 98.879000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.811331918821, Press = -357.219376738518 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10443.647 -10443.647 -10520.943 -10520.943 299.14295 299.14295 28088.505 28088.505 -2260.2623 -2260.2623 6000 -10443.558 -10443.558 -10519.883 -10519.883 295.38835 295.38835 27980.476 27980.476 3507.9645 3507.9645 Loop time of 202.079 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.133 hours/ns, 4.949 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.58 | 201.58 | 201.58 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094047 | 0.094047 | 0.094047 | 0.0 | 0.05 Output | 0.00015434 | 0.00015434 | 0.00015434 | 0.0 | 0.00 Modify | 0.34923 | 0.34923 | 0.34923 | 0.0 | 0.17 Other | | 0.05958 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197322.0 ave 197322 max 197322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197322 Ave neighs/atom = 98.661000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.625270826574, Press = -13.3497987604808 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10443.558 -10443.558 -10519.883 -10519.883 295.38835 295.38835 27980.476 27980.476 3507.9645 3507.9645 7000 -10444.393 -10444.393 -10518.323 -10518.323 286.11549 286.11549 28044.034 28044.034 -70.330602 -70.330602 Loop time of 202.855 on 1 procs for 1000 steps with 2000 atoms Performance: 0.426 ns/day, 56.349 hours/ns, 4.930 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.35 | 202.35 | 202.35 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094527 | 0.094527 | 0.094527 | 0.0 | 0.05 Output | 0.00015355 | 0.00015355 | 0.00015355 | 0.0 | 0.00 Modify | 0.34952 | 0.34952 | 0.34952 | 0.0 | 0.17 Other | | 0.05849 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198962.0 ave 198962 max 198962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198962 Ave neighs/atom = 99.481000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.785172898974, Press = 31.8757738827128 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10444.393 -10444.393 -10518.323 -10518.323 286.11549 286.11549 28044.034 28044.034 -70.330602 -70.330602 8000 -10444.072 -10444.072 -10518.847 -10518.847 289.38527 289.38527 28061.95 28061.95 -1031.2505 -1031.2505 Loop time of 200.772 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.770 hours/ns, 4.981 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.27 | 200.27 | 200.27 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093327 | 0.093327 | 0.093327 | 0.0 | 0.05 Output | 0.00015503 | 0.00015503 | 0.00015503 | 0.0 | 0.00 Modify | 0.34887 | 0.34887 | 0.34887 | 0.0 | 0.17 Other | | 0.05989 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197444.0 ave 197444 max 197444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197444 Ave neighs/atom = 98.722000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.449905166716, Press = -3.27198104636613 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10444.072 -10444.072 -10518.847 -10518.847 289.38527 289.38527 28061.95 28061.95 -1031.2505 -1031.2505 9000 -10445.272 -10445.272 -10518.606 -10518.606 283.80988 283.80988 28005.563 28005.563 1896.0438 1896.0438 Loop time of 201.007 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.835 hours/ns, 4.975 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.5 | 200.5 | 200.5 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094385 | 0.094385 | 0.094385 | 0.0 | 0.05 Output | 0.00015608 | 0.00015608 | 0.00015608 | 0.0 | 0.00 Modify | 0.3474 | 0.3474 | 0.3474 | 0.0 | 0.17 Other | | 0.06005 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197606.0 ave 197606 max 197606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197606 Ave neighs/atom = 98.803000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.447287165828, Press = 4.90301217091995 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10445.272 -10445.272 -10518.606 -10518.606 283.80988 283.80988 28005.563 28005.563 1896.0438 1896.0438 10000 -10444.604 -10444.604 -10519.176 -10519.176 288.60241 288.60241 28052.602 28052.602 -680.76604 -680.76604 Loop time of 201.47 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.964 hours/ns, 4.964 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.97 | 200.97 | 200.97 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093096 | 0.093096 | 0.093096 | 0.0 | 0.05 Output | 0.00019625 | 0.00019625 | 0.00019625 | 0.0 | 0.00 Modify | 0.34867 | 0.34867 | 0.34867 | 0.0 | 0.17 Other | | 0.05964 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198332.0 ave 198332 max 198332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198332 Ave neighs/atom = 99.166000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.119494529992, Press = 14.5990009994487 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10444.604 -10444.604 -10519.176 -10519.176 288.60241 288.60241 28052.602 28052.602 -680.76604 -680.76604 11000 -10446.222 -10446.222 -10523.953 -10523.953 300.82693 300.82693 28080.586 28080.586 -2391.0322 -2391.0322 Loop time of 201.205 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.890 hours/ns, 4.970 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.7 | 200.7 | 200.7 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093337 | 0.093337 | 0.093337 | 0.0 | 0.05 Output | 0.00015577 | 0.00015577 | 0.00015577 | 0.0 | 0.00 Modify | 0.34943 | 0.34943 | 0.34943 | 0.0 | 0.17 Other | | 0.05997 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197410.0 ave 197410 max 197410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197410 Ave neighs/atom = 98.705000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.28058771501, Press = -8.30208852762694 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10446.222 -10446.222 -10523.953 -10523.953 300.82693 300.82693 28080.586 28080.586 -2391.0322 -2391.0322 12000 -10444.799 -10444.799 -10522.108 -10522.108 299.19394 299.19394 27991.327 27991.327 2509.9626 2509.9626 Loop time of 201.291 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.914 hours/ns, 4.968 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.79 | 200.79 | 200.79 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093097 | 0.093097 | 0.093097 | 0.0 | 0.05 Output | 0.00015424 | 0.00015424 | 0.00015424 | 0.0 | 0.00 Modify | 0.34813 | 0.34813 | 0.34813 | 0.0 | 0.17 Other | | 0.05975 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197348.0 ave 197348 max 197348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197348 Ave neighs/atom = 98.674000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.273392222233, Press = 2.2819475821355 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10444.799 -10444.799 -10522.108 -10522.108 299.19394 299.19394 27991.327 27991.327 2509.9626 2509.9626 13000 -10447.664 -10447.664 -10520.946 -10520.946 283.61117 283.61117 28048.427 28048.427 -393.40387 -393.40387 Loop time of 201.72 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.033 hours/ns, 4.957 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.22 | 201.22 | 201.22 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093363 | 0.093363 | 0.093363 | 0.0 | 0.05 Output | 0.00015698 | 0.00015698 | 0.00015698 | 0.0 | 0.00 Modify | 0.34889 | 0.34889 | 0.34889 | 0.0 | 0.17 Other | | 0.05983 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198922.0 ave 198922 max 198922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198922 Ave neighs/atom = 99.461000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.122452414149, Press = 6.88735303981599 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10447.664 -10447.664 -10520.946 -10520.946 283.61117 283.61117 28048.427 28048.427 -393.40387 -393.40387 14000 -10442.279 -10442.279 -10521.274 -10521.274 305.71521 305.71521 28057.233 28057.233 -720.15035 -720.15035 Loop time of 201.387 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.941 hours/ns, 4.966 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.89 | 200.89 | 200.89 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093226 | 0.093226 | 0.093226 | 0.0 | 0.05 Output | 0.00015371 | 0.00015371 | 0.00015371 | 0.0 | 0.00 Modify | 0.34807 | 0.34807 | 0.34807 | 0.0 | 0.17 Other | | 0.06014 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198058.0 ave 198058 max 198058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198058 Ave neighs/atom = 99.029000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.218871732001, Press = 0.90759215656111 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10442.279 -10442.279 -10521.274 -10521.274 305.71521 305.71521 28057.233 28057.233 -720.15035 -720.15035 15000 -10445.644 -10445.644 -10520.577 -10520.577 289.99945 289.99945 28023.528 28023.528 1016.8742 1016.8742 Loop time of 201.452 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.959 hours/ns, 4.964 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.95 | 200.95 | 200.95 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092994 | 0.092994 | 0.092994 | 0.0 | 0.05 Output | 0.00015618 | 0.00015618 | 0.00015618 | 0.0 | 0.00 Modify | 0.3479 | 0.3479 | 0.3479 | 0.0 | 0.17 Other | | 0.0596 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197764.0 ave 197764 max 197764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197764 Ave neighs/atom = 98.882000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.396797245154, Press = 3.01883596543926 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10445.644 -10445.644 -10520.577 -10520.577 289.99945 289.99945 28023.528 28023.528 1016.8742 1016.8742 16000 -10444.718 -10444.718 -10521.895 -10521.895 298.68321 298.68321 28064.642 28064.642 -1244.5074 -1244.5074 Loop time of 200.919 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.811 hours/ns, 4.977 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.42 | 200.42 | 200.42 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092794 | 0.092794 | 0.092794 | 0.0 | 0.05 Output | 0.00015486 | 0.00015486 | 0.00015486 | 0.0 | 0.00 Modify | 0.34811 | 0.34811 | 0.34811 | 0.0 | 0.17 Other | | 0.05954 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198130.0 ave 198130 max 198130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198130 Ave neighs/atom = 99.065000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.603380706292, Press = 6.1003639355624 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10444.718 -10444.718 -10521.895 -10521.895 298.68321 298.68321 28064.642 28064.642 -1244.5074 -1244.5074 17000 -10448.606 -10448.606 -10521.692 -10521.692 282.84862 282.84862 28057.171 28057.171 -1145.4761 -1145.4761 Loop time of 200.762 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.767 hours/ns, 4.981 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.26 | 200.26 | 200.26 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093066 | 0.093066 | 0.093066 | 0.0 | 0.05 Output | 0.00015608 | 0.00015608 | 0.00015608 | 0.0 | 0.00 Modify | 0.34812 | 0.34812 | 0.34812 | 0.0 | 0.17 Other | | 0.05957 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197474.0 ave 197474 max 197474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197474 Ave neighs/atom = 98.737000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.651586968365, Press = -3.74623688113404 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10448.606 -10448.606 -10521.692 -10521.692 282.84862 282.84862 28057.171 28057.171 -1145.4761 -1145.4761 18000 -10444.229 -10444.229 -10518.981 -10518.981 289.29628 289.29628 28000.493 28000.493 2244.8708 2244.8708 Loop time of 201.318 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.922 hours/ns, 4.967 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.82 | 200.82 | 200.82 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093464 | 0.093464 | 0.093464 | 0.0 | 0.05 Output | 0.00015334 | 0.00015334 | 0.00015334 | 0.0 | 0.00 Modify | 0.3486 | 0.3486 | 0.3486 | 0.0 | 0.17 Other | | 0.0595 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197882.0 ave 197882 max 197882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197882 Ave neighs/atom = 98.941000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.584270317625, Press = 2.3122000831702 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10444.229 -10444.229 -10518.981 -10518.981 289.29628 289.29628 28000.493 28000.493 2244.8708 2244.8708 19000 -10445.908 -10445.908 -10522.241 -10522.241 295.41943 295.41943 28053.98 28053.98 -825.52306 -825.52306 Loop time of 202.092 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.137 hours/ns, 4.948 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.59 | 201.59 | 201.59 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093954 | 0.093954 | 0.093954 | 0.0 | 0.05 Output | 0.00015485 | 0.00015485 | 0.00015485 | 0.0 | 0.00 Modify | 0.351 | 0.351 | 0.351 | 0.0 | 0.17 Other | | 0.05966 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198516.0 ave 198516 max 198516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198516 Ave neighs/atom = 99.258000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.509904579164, Press = 3.69021879220212 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10445.908 -10445.908 -10522.241 -10522.241 295.41943 295.41943 28053.98 28053.98 -825.52306 -825.52306 20000 -10444.737 -10444.737 -10521.36 -10521.36 296.53774 296.53774 28052.225 28052.225 -667.91193 -667.91193 Loop time of 201.197 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.888 hours/ns, 4.970 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.7 | 200.7 | 200.7 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093569 | 0.093569 | 0.093569 | 0.0 | 0.05 Output | 0.00015409 | 0.00015409 | 0.00015409 | 0.0 | 0.00 Modify | 0.3484 | 0.3484 | 0.3484 | 0.0 | 0.17 Other | | 0.05961 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197872.0 ave 197872 max 197872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197872 Ave neighs/atom = 98.936000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.535684446602, Press = 0.513719677917435 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10444.737 -10444.737 -10521.36 -10521.36 296.53774 296.53774 28052.225 28052.225 -667.91193 -667.91193 21000 -10447.116 -10447.116 -10521.339 -10521.339 287.24929 287.24929 28032.361 28032.361 356.81524 356.81524 Loop time of 201.793 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.054 hours/ns, 4.956 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.29 | 201.29 | 201.29 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094017 | 0.094017 | 0.094017 | 0.0 | 0.05 Output | 0.00015456 | 0.00015456 | 0.00015456 | 0.0 | 0.00 Modify | 0.34981 | 0.34981 | 0.34981 | 0.0 | 0.17 Other | | 0.05992 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197754.0 ave 197754 max 197754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197754 Ave neighs/atom = 98.877000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.565177066069, Press = 1.34397711087243 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10447.116 -10447.116 -10521.339 -10521.339 287.24929 287.24929 28032.361 28032.361 356.81524 356.81524 22000 -10444.959 -10444.959 -10521.648 -10521.648 296.79614 296.79614 28042.159 28042.159 -138.77459 -138.77459 Loop time of 201.455 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.960 hours/ns, 4.964 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.95 | 200.95 | 200.95 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093977 | 0.093977 | 0.093977 | 0.0 | 0.05 Output | 0.00020199 | 0.00020199 | 0.00020199 | 0.0 | 0.00 Modify | 0.35008 | 0.35008 | 0.35008 | 0.0 | 0.17 Other | | 0.05941 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197936.0 ave 197936 max 197936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197936 Ave neighs/atom = 98.968000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.699972628022, Press = 1.1832063345419 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10444.959 -10444.959 -10521.648 -10521.648 296.79614 296.79614 28042.159 28042.159 -138.77459 -138.77459 23000 -10444.642 -10444.642 -10519.391 -10519.391 289.28749 289.28749 28044.181 28044.181 -21.007492 -21.007492 Loop time of 201.467 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.963 hours/ns, 4.964 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.96 | 200.96 | 200.96 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093639 | 0.093639 | 0.093639 | 0.0 | 0.05 Output | 0.00015608 | 0.00015608 | 0.00015608 | 0.0 | 0.00 Modify | 0.35078 | 0.35078 | 0.35078 | 0.0 | 0.17 Other | | 0.0593 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198008.0 ave 198008 max 198008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198008 Ave neighs/atom = 99.004000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.798010451202, Press = 1.04117841573871 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10444.642 -10444.642 -10519.391 -10519.391 289.28749 289.28749 28044.181 28044.181 -21.007492 -21.007492 24000 -10445.977 -10445.977 -10521.757 -10521.757 293.27716 293.27716 28043.861 28043.861 -197.20996 -197.20996 Loop time of 201.319 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.922 hours/ns, 4.967 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.81 | 200.81 | 200.81 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094196 | 0.094196 | 0.094196 | 0.0 | 0.05 Output | 0.00015548 | 0.00015548 | 0.00015548 | 0.0 | 0.00 Modify | 0.34975 | 0.34975 | 0.34975 | 0.0 | 0.17 Other | | 0.06059 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197692.0 ave 197692 max 197692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197692 Ave neighs/atom = 98.846000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.825971769307, Press = 0.735192912140639 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10445.977 -10445.977 -10521.757 -10521.757 293.27716 293.27716 28043.861 28043.861 -197.20996 -197.20996 25000 -10442.951 -10442.951 -10519.798 -10519.798 297.40686 297.40686 28022.16 28022.16 1131.1785 1131.1785 Loop time of 201.558 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.988 hours/ns, 4.961 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.05 | 201.05 | 201.05 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094189 | 0.094189 | 0.094189 | 0.0 | 0.05 Output | 0.00019755 | 0.00019755 | 0.00019755 | 0.0 | 0.00 Modify | 0.34881 | 0.34881 | 0.34881 | 0.0 | 0.17 Other | | 0.06027 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197988.0 ave 197988 max 197988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197988 Ave neighs/atom = 98.994000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.863551649373, Press = 0.418364506641503 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10442.951 -10442.951 -10519.798 -10519.798 297.40686 297.40686 28022.16 28022.16 1131.1785 1131.1785 26000 -10442.312 -10442.312 -10519.117 -10519.117 297.24334 297.24334 28052.476 28052.476 -410.98413 -410.98413 Loop time of 201.619 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 56.005 hours/ns, 4.960 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.12 | 201.12 | 201.12 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093598 | 0.093598 | 0.093598 | 0.0 | 0.05 Output | 0.00015377 | 0.00015377 | 0.00015377 | 0.0 | 0.00 Modify | 0.34945 | 0.34945 | 0.34945 | 0.0 | 0.17 Other | | 0.05972 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198118.0 ave 198118 max 198118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198118 Ave neighs/atom = 99.059000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.908005771671, Press = 3.06355108561794 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10442.312 -10442.312 -10519.117 -10519.117 297.24334 297.24334 28052.476 28052.476 -410.98413 -410.98413 27000 -10448.021 -10448.021 -10522.607 -10522.607 288.65531 288.65531 28065.481 28065.481 -1598.9938 -1598.9938 Loop time of 201.519 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.977 hours/ns, 4.962 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.01 | 201.01 | 201.01 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09439 | 0.09439 | 0.09439 | 0.0 | 0.05 Output | 0.0001532 | 0.0001532 | 0.0001532 | 0.0 | 0.00 Modify | 0.34965 | 0.34965 | 0.34965 | 0.0 | 0.17 Other | | 0.06039 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197550.0 ave 197550 max 197550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197550 Ave neighs/atom = 98.775000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.861387758093, Press = -1.67386285908711 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10448.021 -10448.021 -10522.607 -10522.607 288.65531 288.65531 28065.481 28065.481 -1598.9938 -1598.9938 28000 -10443.415 -10443.415 -10520.433 -10520.433 298.07065 298.07065 27989.457 27989.457 2939.5658 2939.5658 Loop time of 201.622 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 56.006 hours/ns, 4.960 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.12 | 201.12 | 201.12 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093909 | 0.093909 | 0.093909 | 0.0 | 0.05 Output | 0.00015564 | 0.00015564 | 0.00015564 | 0.0 | 0.00 Modify | 0.34952 | 0.34952 | 0.34952 | 0.0 | 0.17 Other | | 0.05978 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197638.0 ave 197638 max 197638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197638 Ave neighs/atom = 98.819000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.845617501707, Press = 0.301845654120105 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10443.415 -10443.415 -10520.433 -10520.433 298.07065 298.07065 27989.457 27989.457 2939.5658 2939.5658 29000 -10446.926 -10446.926 -10523.451 -10523.451 296.15883 296.15883 28049.459 28049.459 -747.11554 -747.11554 Loop time of 201.87 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.075 hours/ns, 4.954 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.37 | 201.37 | 201.37 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094111 | 0.094111 | 0.094111 | 0.0 | 0.05 Output | 0.00019171 | 0.00019171 | 0.00019171 | 0.0 | 0.00 Modify | 0.35013 | 0.35013 | 0.35013 | 0.0 | 0.17 Other | | 0.05976 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198708.0 ave 198708 max 198708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198708 Ave neighs/atom = 99.354000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.855547024936, Press = 2.64197104791216 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10446.926 -10446.926 -10523.451 -10523.451 296.15883 296.15883 28049.459 28049.459 -747.11554 -747.11554 30000 -10443.098 -10443.098 -10520.314 -10520.314 298.83523 298.83523 28049.985 28049.985 -489.16044 -489.16044 Loop time of 201.851 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.070 hours/ns, 4.954 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.35 | 201.35 | 201.35 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093528 | 0.093528 | 0.093528 | 0.0 | 0.05 Output | 0.00015543 | 0.00015543 | 0.00015543 | 0.0 | 0.00 Modify | 0.35002 | 0.35002 | 0.35002 | 0.0 | 0.17 Other | | 0.0594 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198148.0 ave 198148 max 198148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198148 Ave neighs/atom = 99.074000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.783986126449, Press = -0.229028062209577 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10443.098 -10443.098 -10520.314 -10520.314 298.83523 298.83523 28049.985 28049.985 -489.16044 -489.16044 31000 -10445.422 -10445.422 -10522.55 -10522.55 298.49077 298.49077 28031.04 28031.04 432.50117 432.50117 Loop time of 201.055 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.849 hours/ns, 4.974 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.55 | 200.55 | 200.55 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093775 | 0.093775 | 0.093775 | 0.0 | 0.05 Output | 0.00015503 | 0.00015503 | 0.00015503 | 0.0 | 0.00 Modify | 0.34867 | 0.34867 | 0.34867 | 0.0 | 0.17 Other | | 0.05974 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197768.0 ave 197768 max 197768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197768 Ave neighs/atom = 98.884000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.772319884482, Press = 1.024741455497 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10445.422 -10445.422 -10522.55 -10522.55 298.49077 298.49077 28031.04 28031.04 432.50117 432.50117 32000 -10441.375 -10441.375 -10517.282 -10517.282 293.76663 293.76663 28064.755 28064.755 -889.49222 -889.49222 Loop time of 201.678 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.022 hours/ns, 4.958 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.18 | 201.18 | 201.18 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093387 | 0.093387 | 0.093387 | 0.0 | 0.05 Output | 0.00015523 | 0.00015523 | 0.00015523 | 0.0 | 0.00 Modify | 0.34914 | 0.34914 | 0.34914 | 0.0 | 0.17 Other | | 0.05981 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198440.0 ave 198440 max 198440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198440 Ave neighs/atom = 99.220000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.867780428708, Press = 1.01943414192411 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10441.375 -10441.375 -10517.282 -10517.282 293.76663 293.76663 28064.755 28064.755 -889.49222 -889.49222 33000 -10443.682 -10443.682 -10520.154 -10520.154 295.95538 295.95538 28039.84 28039.84 252.35433 252.35433 Loop time of 201.04 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.844 hours/ns, 4.974 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.54 | 200.54 | 200.54 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093283 | 0.093283 | 0.093283 | 0.0 | 0.05 Output | 0.0001556 | 0.0001556 | 0.0001556 | 0.0 | 0.00 Modify | 0.34837 | 0.34837 | 0.34837 | 0.0 | 0.17 Other | | 0.06004 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197238.0 ave 197238 max 197238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197238 Ave neighs/atom = 98.619000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.872196905421, Press = -1.68575201157226 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10443.682 -10443.682 -10520.154 -10520.154 295.95538 295.95538 28039.84 28039.84 252.35433 252.35433 34000 -10447.072 -10447.072 -10521.304 -10521.304 287.28522 287.28522 27993.954 27993.954 2260.8841 2260.8841 Loop time of 201.48 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.967 hours/ns, 4.963 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.98 | 200.98 | 200.98 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092865 | 0.092865 | 0.092865 | 0.0 | 0.05 Output | 0.00015533 | 0.00015533 | 0.00015533 | 0.0 | 0.00 Modify | 0.34812 | 0.34812 | 0.34812 | 0.0 | 0.17 Other | | 0.05966 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197892.0 ave 197892 max 197892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197892 Ave neighs/atom = 98.946000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.829132647213, Press = 1.73597129323296 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10447.072 -10447.072 -10521.304 -10521.304 287.28522 287.28522 27993.954 27993.954 2260.8841 2260.8841 35000 -10443.748 -10443.748 -10519.555 -10519.555 293.37787 293.37787 28072.291 28072.291 -1547.0358 -1547.0358 Loop time of 202.399 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.222 hours/ns, 4.941 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.9 | 201.9 | 201.9 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093073 | 0.093073 | 0.093073 | 0.0 | 0.05 Output | 0.00015438 | 0.00015438 | 0.00015438 | 0.0 | 0.00 Modify | 0.34994 | 0.34994 | 0.34994 | 0.0 | 0.17 Other | | 0.05981 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198814.0 ave 198814 max 198814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198814 Ave neighs/atom = 99.407000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.754716014018, Press = 1.4287070653134 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10443.748 -10443.748 -10519.555 -10519.555 293.37787 293.37787 28072.291 28072.291 -1547.0358 -1547.0358 36000 -10447.151 -10447.151 -10522.024 -10522.024 289.76776 289.76776 28039.238 28039.238 -94.997658 -94.997658 Loop time of 201.371 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.936 hours/ns, 4.966 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.87 | 200.87 | 200.87 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093608 | 0.093608 | 0.093608 | 0.0 | 0.05 Output | 0.00015541 | 0.00015541 | 0.00015541 | 0.0 | 0.00 Modify | 0.34889 | 0.34889 | 0.34889 | 0.0 | 0.17 Other | | 0.06003 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197372.0 ave 197372 max 197372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197372 Ave neighs/atom = 98.686000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.719651871546, Press = -0.698577928012571 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10447.151 -10447.151 -10522.024 -10522.024 289.76776 289.76776 28039.238 28039.238 -94.997658 -94.997658 37000 -10442.775 -10442.775 -10520.324 -10520.324 300.12066 300.12066 28036.244 28036.244 446.42106 446.42106 Loop time of 201.269 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.908 hours/ns, 4.968 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.77 | 200.77 | 200.77 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093055 | 0.093055 | 0.093055 | 0.0 | 0.05 Output | 0.00020021 | 0.00020021 | 0.00020021 | 0.0 | 0.00 Modify | 0.34907 | 0.34907 | 0.34907 | 0.0 | 0.17 Other | | 0.0598 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198066.0 ave 198066 max 198066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198066 Ave neighs/atom = 99.033000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.741618866102, Press = 1.07279474017029 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10442.775 -10442.775 -10520.324 -10520.324 300.12066 300.12066 28036.244 28036.244 446.42106 446.42106 38000 -10445.918 -10445.918 -10520.889 -10520.889 290.14569 290.14569 28050.635 28050.635 -673.00789 -673.00789 Loop time of 201.376 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.938 hours/ns, 4.966 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.87 | 200.87 | 200.87 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093723 | 0.093723 | 0.093723 | 0.0 | 0.05 Output | 0.00015407 | 0.00015407 | 0.00015407 | 0.0 | 0.00 Modify | 0.34872 | 0.34872 | 0.34872 | 0.0 | 0.17 Other | | 0.05958 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197928.0 ave 197928 max 197928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197928 Ave neighs/atom = 98.964000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.819401454133, Press = 0.311907172566036 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10445.918 -10445.918 -10520.889 -10520.889 290.14569 290.14569 28050.635 28050.635 -673.00789 -673.00789 39000 -10440.251 -10440.251 -10518.496 -10518.496 302.81665 302.81665 28036.112 28036.112 516.2549 516.2549 Loop time of 201.113 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.865 hours/ns, 4.972 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.61 | 200.61 | 200.61 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093521 | 0.093521 | 0.093521 | 0.0 | 0.05 Output | 0.00015449 | 0.00015449 | 0.00015449 | 0.0 | 0.00 Modify | 0.34949 | 0.34949 | 0.34949 | 0.0 | 0.17 Other | | 0.05938 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197626.0 ave 197626 max 197626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197626 Ave neighs/atom = 98.813000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.885577440635, Press = 0.152878805883558 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10440.251 -10440.251 -10518.496 -10518.496 302.81665 302.81665 28036.112 28036.112 516.2549 516.2549 40000 -10446.27 -10446.27 -10522.207 -10522.207 293.8862 293.8862 28041.727 28041.727 -246.49528 -246.49528 Loop time of 201.515 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.976 hours/ns, 4.962 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.01 | 201.01 | 201.01 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093888 | 0.093888 | 0.093888 | 0.0 | 0.05 Output | 0.00015479 | 0.00015479 | 0.00015479 | 0.0 | 0.00 Modify | 0.34841 | 0.34841 | 0.34841 | 0.0 | 0.17 Other | | 0.06007 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198008.0 ave 198008 max 198008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198008 Ave neighs/atom = 99.004000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.953316387033, Press = 1.04649599890546 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10446.27 -10446.27 -10522.207 -10522.207 293.8862 293.8862 28041.727 28041.727 -246.49528 -246.49528 41000 -10444.932 -10444.932 -10520.374 -10520.374 291.96744 291.96744 28063.85 28063.85 -1236.0941 -1236.0941 Loop time of 201.443 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.956 hours/ns, 4.964 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.94 | 200.94 | 200.94 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093916 | 0.093916 | 0.093916 | 0.0 | 0.05 Output | 0.00015591 | 0.00015591 | 0.00015591 | 0.0 | 0.00 Modify | 0.34933 | 0.34933 | 0.34933 | 0.0 | 0.17 Other | | 0.0599 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197886.0 ave 197886 max 197886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197886 Ave neighs/atom = 98.943000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.97412051731, Press = -0.33335794239129 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10444.932 -10444.932 -10520.374 -10520.374 291.96744 291.96744 28063.85 28063.85 -1236.0941 -1236.0941 42000 -10446.254 -10446.254 -10522.252 -10522.252 294.11956 294.11956 27984.556 27984.556 2952.0532 2952.0532 Loop time of 201.325 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.924 hours/ns, 4.967 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.82 | 200.82 | 200.82 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093524 | 0.093524 | 0.093524 | 0.0 | 0.05 Output | 0.00019415 | 0.00019415 | 0.00019415 | 0.0 | 0.00 Modify | 0.34931 | 0.34931 | 0.34931 | 0.0 | 0.17 Other | | 0.05964 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197500.0 ave 197500 max 197500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197500 Ave neighs/atom = 98.750000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.995151462955, Press = -0.447449354123717 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10446.254 -10446.254 -10522.252 -10522.252 294.11956 294.11956 27984.556 27984.556 2952.0532 2952.0532 43000 -10446.989 -10446.989 -10521.493 -10521.493 288.34153 288.34153 28041.856 28041.856 -155.74008 -155.74008 Loop time of 202.361 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.211 hours/ns, 4.942 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.86 | 201.86 | 201.86 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092949 | 0.092949 | 0.092949 | 0.0 | 0.05 Output | 0.00015448 | 0.00015448 | 0.00015448 | 0.0 | 0.00 Modify | 0.3491 | 0.3491 | 0.3491 | 0.0 | 0.17 Other | | 0.06006 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199216.0 ave 199216 max 199216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199216 Ave neighs/atom = 99.608000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.947241039062, Press = 2.50995827023787 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10446.989 -10446.989 -10521.493 -10521.493 288.34153 288.34153 28041.856 28041.856 -155.74008 -155.74008 44000 -10443.704 -10443.704 -10519.697 -10519.697 294.09815 294.09815 28067.639 28067.639 -1287.4773 -1287.4773 Loop time of 201.436 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.954 hours/ns, 4.964 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.93 | 200.93 | 200.93 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09347 | 0.09347 | 0.09347 | 0.0 | 0.05 Output | 0.00015241 | 0.00015241 | 0.00015241 | 0.0 | 0.00 Modify | 0.34872 | 0.34872 | 0.34872 | 0.0 | 0.17 Other | | 0.05969 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198090.0 ave 198090 max 198090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198090 Ave neighs/atom = 99.045000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.920906135679, Press = -0.351839449717169 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10443.704 -10443.704 -10519.697 -10519.697 294.09815 294.09815 28067.639 28067.639 -1287.4773 -1287.4773 45000 -10445.857 -10445.857 -10520.837 -10520.837 290.17846 290.17846 28015.307 28015.307 1503.4472 1503.4472 Loop time of 200.99 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.830 hours/ns, 4.975 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.49 | 200.49 | 200.49 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093359 | 0.093359 | 0.093359 | 0.0 | 0.05 Output | 0.00015386 | 0.00015386 | 0.00015386 | 0.0 | 0.00 Modify | 0.34936 | 0.34936 | 0.34936 | 0.0 | 0.17 Other | | 0.06051 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197510.0 ave 197510 max 197510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197510 Ave neighs/atom = 98.755000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.92946449826, Press = 0.060983869829119 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10445.857 -10445.857 -10520.837 -10520.837 290.17846 290.17846 28015.307 28015.307 1503.4472 1503.4472 46000 -10447.264 -10447.264 -10520.892 -10520.892 284.94932 284.94932 28046.075 28046.075 -477.10307 -477.10307 Loop time of 201.711 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.031 hours/ns, 4.958 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.21 | 201.21 | 201.21 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093753 | 0.093753 | 0.093753 | 0.0 | 0.05 Output | 0.00015401 | 0.00015401 | 0.00015401 | 0.0 | 0.00 Modify | 0.34912 | 0.34912 | 0.34912 | 0.0 | 0.17 Other | | 0.06048 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198584.0 ave 198584 max 198584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198584 Ave neighs/atom = 99.292000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.855569299118, Press = 1.05548721455302 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10447.264 -10447.264 -10520.892 -10520.892 284.94932 284.94932 28046.075 28046.075 -477.10307 -477.10307 47000 -10444.937 -10444.937 -10519.26 -10519.26 287.63851 287.63851 28060.837 28060.837 -1011.1343 -1011.1343 Loop time of 201.581 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.995 hours/ns, 4.961 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.08 | 201.08 | 201.08 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093727 | 0.093727 | 0.093727 | 0.0 | 0.05 Output | 0.0001556 | 0.0001556 | 0.0001556 | 0.0 | 0.00 Modify | 0.34921 | 0.34921 | 0.34921 | 0.0 | 0.17 Other | | 0.05976 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197934.0 ave 197934 max 197934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197934 Ave neighs/atom = 98.967000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.856415831027, Press = -0.553363480521711 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10444.937 -10444.937 -10519.26 -10519.26 287.63851 287.63851 28060.837 28060.837 -1011.1343 -1011.1343 48000 -10444.771 -10444.771 -10520.076 -10520.076 291.4354 291.4354 28001.671 28001.671 2157.3071 2157.3071 Loop time of 202.277 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.188 hours/ns, 4.944 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.77 | 201.77 | 201.77 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094828 | 0.094828 | 0.094828 | 0.0 | 0.05 Output | 0.00015432 | 0.00015432 | 0.00015432 | 0.0 | 0.00 Modify | 0.35076 | 0.35076 | 0.35076 | 0.0 | 0.17 Other | | 0.06034 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197358.0 ave 197358 max 197358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197358 Ave neighs/atom = 98.679000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.827594647776, Press = 0.333896880095969 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10444.771 -10444.771 -10520.076 -10520.076 291.4354 291.4354 28001.671 28001.671 2157.3071 2157.3071 49000 -10448.39 -10448.39 -10522.161 -10522.161 285.50291 285.50291 28053.15 28053.15 -883.14641 -883.14641 Loop time of 201.895 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.082 hours/ns, 4.953 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.39 | 201.39 | 201.39 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093645 | 0.093645 | 0.093645 | 0.0 | 0.05 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.34908 | 0.34908 | 0.34908 | 0.0 | 0.17 Other | | 0.05969 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198504.0 ave 198504 max 198504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198504 Ave neighs/atom = 99.252000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.814898291891, Press = 1.199429272033 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10448.39 -10448.39 -10522.161 -10522.161 285.50291 285.50291 28053.15 28053.15 -883.14641 -883.14641 50000 -10443.34 -10443.34 -10519.838 -10519.838 296.05478 296.05478 28062.755 28062.755 -1126.4213 -1126.4213 Loop time of 202.091 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.136 hours/ns, 4.948 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.59 | 201.59 | 201.59 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093346 | 0.093346 | 0.093346 | 0.0 | 0.05 Output | 0.00015754 | 0.00015754 | 0.00015754 | 0.0 | 0.00 Modify | 0.34947 | 0.34947 | 0.34947 | 0.0 | 0.17 Other | | 0.05992 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197736.0 ave 197736 max 197736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197736 Ave neighs/atom = 98.868000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.758425398283, Press = -0.72145001189176 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10443.34 -10443.34 -10519.838 -10519.838 296.05478 296.05478 28062.755 28062.755 -1126.4213 -1126.4213 51000 -10444.325 -10444.325 -10521.483 -10521.483 298.61013 298.61013 28004.62 28004.62 2010.8245 2010.8245 Loop time of 201.144 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.873 hours/ns, 4.972 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.64 | 200.64 | 200.64 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093537 | 0.093537 | 0.093537 | 0.0 | 0.05 Output | 0.0001547 | 0.0001547 | 0.0001547 | 0.0 | 0.00 Modify | 0.34893 | 0.34893 | 0.34893 | 0.0 | 0.17 Other | | 0.06034 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197506.0 ave 197506 max 197506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197506 Ave neighs/atom = 98.753000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.758582609819, Press = 0.290696050938604 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10444.325 -10444.325 -10521.483 -10521.483 298.61013 298.61013 28004.62 28004.62 2010.8245 2010.8245 52000 -10444.485 -10444.485 -10520.734 -10520.734 295.09295 295.09295 28075.244 28075.244 -1858.6532 -1858.6532 Loop time of 201.943 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.095 hours/ns, 4.952 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.44 | 201.44 | 201.44 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093777 | 0.093777 | 0.093777 | 0.0 | 0.05 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.00 Modify | 0.34929 | 0.34929 | 0.34929 | 0.0 | 0.17 Other | | 0.06025 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198734.0 ave 198734 max 198734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198734 Ave neighs/atom = 99.367000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.829311454658, Press = 2.97685099586851 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10444.485 -10444.485 -10520.734 -10520.734 295.09295 295.09295 28075.244 28075.244 -1858.6532 -1858.6532 53000 -10445.47 -10445.47 -10520.861 -10520.861 291.77375 291.77375 28073.171 28073.171 -1818.0713 -1818.0713 Loop time of 201.33 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.925 hours/ns, 4.967 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.83 | 200.83 | 200.83 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093787 | 0.093787 | 0.093787 | 0.0 | 0.05 Output | 0.0001561 | 0.0001561 | 0.0001561 | 0.0 | 0.00 Modify | 0.34993 | 0.34993 | 0.34993 | 0.0 | 0.17 Other | | 0.06031 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197562.0 ave 197562 max 197562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197562 Ave neighs/atom = 98.781000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.814666067083, Press = -0.554752542632976 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10445.47 -10445.47 -10520.861 -10520.861 291.77375 291.77375 28073.171 28073.171 -1818.0713 -1818.0713 54000 -10443.268 -10443.268 -10521.143 -10521.143 301.38443 301.38443 28020.068 28020.068 1258.5758 1258.5758 Loop time of 200.801 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.778 hours/ns, 4.980 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.3 | 200.3 | 200.3 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093537 | 0.093537 | 0.093537 | 0.0 | 0.05 Output | 0.00015575 | 0.00015575 | 0.00015575 | 0.0 | 0.00 Modify | 0.34886 | 0.34886 | 0.34886 | 0.0 | 0.17 Other | | 0.05954 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197318.0 ave 197318 max 197318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197318 Ave neighs/atom = 98.659000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.84896915177, Press = 0.108864303562832 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10443.268 -10443.268 -10521.143 -10521.143 301.38443 301.38443 28020.068 28020.068 1258.5758 1258.5758 55000 -10442.682 -10442.682 -10519.936 -10519.936 298.98018 298.98018 28039.714 28039.714 195.2827 195.2827 Loop time of 202.129 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.147 hours/ns, 4.947 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.62 | 201.62 | 201.62 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0942 | 0.0942 | 0.0942 | 0.0 | 0.05 Output | 0.00015408 | 0.00015408 | 0.00015408 | 0.0 | 0.00 Modify | 0.35014 | 0.35014 | 0.35014 | 0.0 | 0.17 Other | | 0.06018 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198360.0 ave 198360 max 198360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198360 Ave neighs/atom = 99.180000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.833003954086, Press = 1.065202150285 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10442.682 -10442.682 -10519.936 -10519.936 298.98018 298.98018 28039.714 28039.714 195.2827 195.2827 56000 -10442.5 -10442.5 -10517.726 -10517.726 291.1334 291.1334 28073.77 28073.77 -1539.3624 -1539.3624 Loop time of 201.425 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.951 hours/ns, 4.965 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.92 | 200.92 | 200.92 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094264 | 0.094264 | 0.094264 | 0.0 | 0.05 Output | 0.00015494 | 0.00015494 | 0.00015494 | 0.0 | 0.00 Modify | 0.34935 | 0.34935 | 0.34935 | 0.0 | 0.17 Other | | 0.05976 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197938.0 ave 197938 max 197938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197938 Ave neighs/atom = 98.969000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.82519836376, Press = -0.0587299045724374 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10442.5 -10442.5 -10517.726 -10517.726 291.1334 291.1334 28073.77 28073.77 -1539.3624 -1539.3624 57000 -10445.775 -10445.775 -10520.532 -10520.532 289.31769 289.31769 27983.74 27983.74 3208.0601 3208.0601 Loop time of 201.138 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.872 hours/ns, 4.972 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.63 | 200.63 | 200.63 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093823 | 0.093823 | 0.093823 | 0.0 | 0.05 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.35006 | 0.35006 | 0.35006 | 0.0 | 0.17 Other | | 0.06017 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197360.0 ave 197360 max 197360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197360 Ave neighs/atom = 98.680000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.877057437887, Press = -0.516529757449419 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10445.775 -10445.775 -10520.532 -10520.532 289.31769 289.31769 27983.74 27983.74 3208.0601 3208.0601 58000 -10447.72 -10447.72 -10523.645 -10523.645 293.8382 293.8382 28027.55 28027.55 434.73621 434.73621 Loop time of 201.98 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.106 hours/ns, 4.951 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.48 | 201.48 | 201.48 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093103 | 0.093103 | 0.093103 | 0.0 | 0.05 Output | 0.00015381 | 0.00015381 | 0.00015381 | 0.0 | 0.00 Modify | 0.34878 | 0.34878 | 0.34878 | 0.0 | 0.17 Other | | 0.05984 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199028.0 ave 199028 max 199028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199028 Ave neighs/atom = 99.514000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.899600646964, Press = 1.76981118583046 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10447.72 -10447.72 -10523.645 -10523.645 293.8382 293.8382 28027.55 28027.55 434.73621 434.73621 59000 -10443.861 -10443.861 -10518.483 -10518.483 288.79392 288.79392 28077.43 28077.43 -1814.5712 -1814.5712 Loop time of 201.899 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.083 hours/ns, 4.953 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.4 | 201.4 | 201.4 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093313 | 0.093313 | 0.093313 | 0.0 | 0.05 Output | 0.00015381 | 0.00015381 | 0.00015381 | 0.0 | 0.00 Modify | 0.34955 | 0.34955 | 0.34955 | 0.0 | 0.17 Other | | 0.05959 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198376.0 ave 198376 max 198376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198376 Ave neighs/atom = 99.188000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.848376142354, Press = 0.0457663932398356 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10443.861 -10443.861 -10518.483 -10518.483 288.79392 288.79392 28077.43 28077.43 -1814.5712 -1814.5712 60000 -10446.711 -10446.711 -10520.979 -10520.979 287.42695 287.42695 28015.288 28015.288 1296.046 1296.046 Loop time of 201.119 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.866 hours/ns, 4.972 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.62 | 200.62 | 200.62 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093458 | 0.093458 | 0.093458 | 0.0 | 0.05 Output | 0.0001566 | 0.0001566 | 0.0001566 | 0.0 | 0.00 Modify | 0.34874 | 0.34874 | 0.34874 | 0.0 | 0.17 Other | | 0.06015 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197196.0 ave 197196 max 197196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197196 Ave neighs/atom = 98.598000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.849409094842, Press = -0.0427077014755022 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10446.711 -10446.711 -10520.979 -10520.979 287.42695 287.42695 28015.288 28015.288 1296.046 1296.046 61000 -10442.512 -10442.512 -10519.836 -10519.836 299.25103 299.25103 28035.346 28035.346 394.93771 394.93771 Loop time of 202.243 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.179 hours/ns, 4.945 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.74 | 201.74 | 201.74 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093881 | 0.093881 | 0.093881 | 0.0 | 0.05 Output | 0.0001543 | 0.0001543 | 0.0001543 | 0.0 | 0.00 Modify | 0.34965 | 0.34965 | 0.34965 | 0.0 | 0.17 Other | | 0.05978 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198490.0 ave 198490 max 198490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198490 Ave neighs/atom = 99.245000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.854031495275, Press = 1.00897184603438 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10442.512 -10442.512 -10519.836 -10519.836 299.25103 299.25103 28035.346 28035.346 394.93771 394.93771 62000 -10446.022 -10446.022 -10522.826 -10522.826 297.23852 297.23852 28081.06 28081.06 -2378.2023 -2378.2023 Loop time of 201.402 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.945 hours/ns, 4.965 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.9 | 200.9 | 200.9 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092888 | 0.092888 | 0.092888 | 0.0 | 0.05 Output | 0.00020001 | 0.00020001 | 0.00020001 | 0.0 | 0.00 Modify | 0.34964 | 0.34964 | 0.34964 | 0.0 | 0.17 Other | | 0.05971 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197674.0 ave 197674 max 197674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197674 Ave neighs/atom = 98.837000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.879176370518, Press = 0.13278991049023 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10446.022 -10446.022 -10522.826 -10522.826 297.23852 297.23852 28081.06 28081.06 -2378.2023 -2378.2023 63000 -10440.162 -10440.162 -10517.441 -10517.441 299.07476 299.07476 27991.024 27991.024 3233.3799 3233.3799 Loop time of 200.825 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.785 hours/ns, 4.979 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.32 | 200.32 | 200.32 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093357 | 0.093357 | 0.093357 | 0.0 | 0.05 Output | 0.0001591 | 0.0001591 | 0.0001591 | 0.0 | 0.00 Modify | 0.34931 | 0.34931 | 0.34931 | 0.0 | 0.17 Other | | 0.05991 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197442.0 ave 197442 max 197442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197442 Ave neighs/atom = 98.721000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.924227934411, Press = -0.919949679364577 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10440.162 -10440.162 -10517.441 -10517.441 299.07476 299.07476 27991.024 27991.024 3233.3799 3233.3799 64000 -10447.215 -10447.215 -10521.278 -10521.278 286.63059 286.63059 28025.068 28025.068 701.43615 701.43615 Loop time of 201.945 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.096 hours/ns, 4.952 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.44 | 201.44 | 201.44 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093439 | 0.093439 | 0.093439 | 0.0 | 0.05 Output | 0.00015624 | 0.00015624 | 0.00015624 | 0.0 | 0.00 Modify | 0.34965 | 0.34965 | 0.34965 | 0.0 | 0.17 Other | | 0.05963 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198720.0 ave 198720 max 198720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198720 Ave neighs/atom = 99.360000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.94287916477, Press = 1.40954098917893 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10447.215 -10447.215 -10521.278 -10521.278 286.63059 286.63059 28025.068 28025.068 701.43615 701.43615 65000 -10441.362 -10441.362 -10518.306 -10518.306 297.7811 297.7811 28067.664 28067.664 -1225.5603 -1225.5603 Loop time of 201.883 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.079 hours/ns, 4.953 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.38 | 201.38 | 201.38 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093776 | 0.093776 | 0.093776 | 0.0 | 0.05 Output | 0.00015607 | 0.00015607 | 0.00015607 | 0.0 | 0.00 Modify | 0.34961 | 0.34961 | 0.34961 | 0.0 | 0.17 Other | | 0.05981 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198308.0 ave 198308 max 198308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198308 Ave neighs/atom = 99.154000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.951596746203, Press = 0.357093859443322 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10441.362 -10441.362 -10518.306 -10518.306 297.7811 297.7811 28067.664 28067.664 -1225.5603 -1225.5603 66000 -10445.053 -10445.053 -10520.432 -10520.432 291.72535 291.72535 28033.152 28033.152 350.16981 350.16981 Loop time of 201.531 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.981 hours/ns, 4.962 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.03 | 201.03 | 201.03 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093889 | 0.093889 | 0.093889 | 0.0 | 0.05 Output | 0.00015461 | 0.00015461 | 0.00015461 | 0.0 | 0.00 Modify | 0.34874 | 0.34874 | 0.34874 | 0.0 | 0.17 Other | | 0.06032 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197276.0 ave 197276 max 197276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197276 Ave neighs/atom = 98.638000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 28041.3556736811 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0