# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.031088903546333*${_u_distance} variable latticeconst_converted equal 3.031088903546333*1 lattice bcc ${latticeconst_converted} lattice bcc 3.03108890354633 Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 kim_interactions V #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtV__MO_912978207512_000 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 27848.129123109 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.129123109/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.129123109/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.129123109/(1*1*${_u_distance}) variable V0_metal equal 27848.129123109/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 27848.129123109*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 27848.129123109 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 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 27848.129 27848.129 2905.3071 2905.3071 1000 -10441.898 -10441.898 -10524.384 -10524.384 319.22966 319.22966 28071.997 28071.997 -1746.692 -1746.692 Loop time of 68.0567 on 1 procs for 1000 steps with 2000 atoms Performance: 1.270 ns/day, 18.905 hours/ns, 14.694 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.765 | 67.765 | 67.765 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047376 | 0.047376 | 0.047376 | 0.0 | 0.07 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.20341 | 0.20341 | 0.20341 | 0.0 | 0.30 Other | | 0.04087 | | | 0.06 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: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10441.898 -10441.898 -10524.384 -10524.384 319.22966 319.22966 28071.997 28071.997 -1746.692 -1746.692 2000 -10445.504 -10445.504 -10522.254 -10522.254 297.02913 297.02913 28054.604 28054.604 -712.02545 -712.02545 Loop time of 71.0174 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.727 hours/ns, 14.081 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.746 | 70.746 | 70.746 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031812 | 0.031812 | 0.031812 | 0.0 | 0.04 Output | 5.79e-05 | 5.79e-05 | 5.79e-05 | 0.0 | 0.00 Modify | 0.18793 | 0.18793 | 0.18793 | 0.0 | 0.26 Other | | 0.0514 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134178.0 ave 134178 max 134178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134178 Ave neighs/atom = 67.089000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10445.504 -10445.504 -10522.254 -10522.254 297.02913 297.02913 28054.604 28054.604 -712.02545 -712.02545 3000 -10444.915 -10444.915 -10520.059 -10520.059 290.81275 290.81275 28010.515 28010.515 1791.5446 1791.5446 Loop time of 71.0912 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.748 hours/ns, 14.066 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.849 | 70.849 | 70.849 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045731 | 0.045731 | 0.045731 | 0.0 | 0.06 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.16569 | 0.16569 | 0.16569 | 0.0 | 0.23 Other | | 0.03092 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134552.0 ave 134552 max 134552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134552 Ave neighs/atom = 67.276000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10444.915 -10444.915 -10520.059 -10520.059 290.81275 290.81275 28010.515 28010.515 1791.5446 1791.5446 4000 -10444.654 -10444.654 -10517.275 -10517.275 281.04813 281.04813 28040.941 28040.941 192.57328 192.57328 Loop time of 72.7025 on 1 procs for 1000 steps with 2000 atoms Performance: 1.188 ns/day, 20.195 hours/ns, 13.755 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.461 | 72.461 | 72.461 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04568 | 0.04568 | 0.04568 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.18465 | 0.18465 | 0.18465 | 0.0 | 0.25 Other | | 0.0108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135268.0 ave 135268 max 135268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135268 Ave neighs/atom = 67.634000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10444.654 -10444.654 -10517.275 -10517.275 281.04813 281.04813 28040.941 28040.941 192.57328 192.57328 5000 -10443.647 -10443.647 -10520.943 -10520.943 299.14291 299.14291 28088.505 28088.505 -2260.2648 -2260.2648 Loop time of 70.2502 on 1 procs for 1000 steps with 2000 atoms Performance: 1.230 ns/day, 19.514 hours/ns, 14.235 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.962 | 69.962 | 69.962 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0681 | 0.0681 | 0.0681 | 0.0 | 0.10 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.18895 | 0.18895 | 0.18895 | 0.0 | 0.27 Other | | 0.03104 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135260.0 ave 135260 max 135260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135260 Ave neighs/atom = 67.630000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.811334487171, Press = -357.223561337372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10443.647 -10443.647 -10520.943 -10520.943 299.14291 299.14291 28088.505 28088.505 -2260.2648 -2260.2648 6000 -10443.558 -10443.558 -10519.883 -10519.883 295.38841 295.38841 27980.476 27980.476 3507.9573 3507.9573 Loop time of 72.2087 on 1 procs for 1000 steps with 2000 atoms Performance: 1.197 ns/day, 20.058 hours/ns, 13.849 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.92 | 71.92 | 71.92 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067457 | 0.067457 | 0.067457 | 0.0 | 0.09 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.17035 | 0.17035 | 0.17035 | 0.0 | 0.24 Other | | 0.05121 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134344.0 ave 134344 max 134344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134344 Ave neighs/atom = 67.172000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.62527014388, Press = -13.3490647304721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10443.558 -10443.558 -10519.883 -10519.883 295.38841 295.38841 27980.476 27980.476 3507.9573 3507.9573 7000 -10444.393 -10444.393 -10518.323 -10518.323 286.1155 286.1155 28044.034 28044.034 -70.343898 -70.343898 Loop time of 71.977 on 1 procs for 1000 steps with 2000 atoms Performance: 1.200 ns/day, 19.994 hours/ns, 13.893 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.772 | 71.772 | 71.772 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045852 | 0.045852 | 0.045852 | 0.0 | 0.06 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.14767 | 0.14767 | 0.14767 | 0.0 | 0.21 Other | | 0.01166 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135340.0 ave 135340 max 135340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135340 Ave neighs/atom = 67.670000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.785167444729, Press = 31.8755659570712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10444.393 -10444.393 -10518.323 -10518.323 286.1155 286.1155 28044.034 28044.034 -70.343898 -70.343898 8000 -10444.068 -10444.068 -10518.844 -10518.844 289.39337 289.39337 28061.954 28061.954 -1031.1159 -1031.1159 Loop time of 71.6994 on 1 procs for 1000 steps with 2000 atoms Performance: 1.205 ns/day, 19.917 hours/ns, 13.947 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.471 | 71.471 | 71.471 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057675 | 0.057675 | 0.057675 | 0.0 | 0.08 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.15692 | 0.15692 | 0.15692 | 0.0 | 0.22 Other | | 0.01371 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135220.0 ave 135220 max 135220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135220 Ave neighs/atom = 67.610000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.449502149213, Press = -3.27347487078608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10444.068 -10444.068 -10518.844 -10518.844 289.39337 289.39337 28061.954 28061.954 -1031.1159 -1031.1159 9000 -10445.215 -10445.215 -10518.575 -10518.575 283.91054 283.91054 28005.631 28005.631 1896.4334 1896.4334 Loop time of 69.7356 on 1 procs for 1000 steps with 2000 atoms Performance: 1.239 ns/day, 19.371 hours/ns, 14.340 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.568 | 69.568 | 69.568 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046309 | 0.046309 | 0.046309 | 0.0 | 0.07 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.10941 | 0.10941 | 0.10941 | 0.0 | 0.16 Other | | 0.01147 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134816.0 ave 134816 max 134816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134816 Ave neighs/atom = 67.408000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.447026848784, Press = 4.9147440233332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10445.215 -10445.215 -10518.575 -10518.575 283.91054 283.91054 28005.631 28005.631 1896.4334 1896.4334 10000 -10444.038 -10444.038 -10518.808 -10518.808 289.36818 289.36818 28053.845 28053.845 -706.86601 -706.86601 Loop time of 72.9303 on 1 procs for 1000 steps with 2000 atoms Performance: 1.185 ns/day, 20.258 hours/ns, 13.712 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.648 | 72.648 | 72.648 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052951 | 0.052951 | 0.052951 | 0.0 | 0.07 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.18813 | 0.18813 | 0.18813 | 0.0 | 0.26 Other | | 0.04112 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135396.0 ave 135396 max 135396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135396 Ave neighs/atom = 67.698000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.142324862336, Press = 14.7097611101661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10444.038 -10444.038 -10518.808 -10518.808 289.36818 289.36818 28053.845 28053.845 -706.86601 -706.86601 11000 -10445.888 -10445.888 -10523.782 -10523.782 301.45915 301.45915 28079.498 28079.498 -2308.2741 -2308.2741 Loop time of 72.4863 on 1 procs for 1000 steps with 2000 atoms Performance: 1.192 ns/day, 20.135 hours/ns, 13.796 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.251 | 72.251 | 72.251 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02597 | 0.02597 | 0.02597 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.14785 | 0.14785 | 0.14785 | 0.0 | 0.20 Other | | 0.06167 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135000.0 ave 135000 max 135000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135000 Ave neighs/atom = 67.500000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.317026495392, Press = -8.14702134669047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10445.888 -10445.888 -10523.782 -10523.782 301.45915 301.45915 28079.498 28079.498 -2308.2741 -2308.2741 12000 -10444.102 -10444.102 -10521.713 -10521.713 300.36274 300.36274 27991.592 27991.592 2546.5316 2546.5316 Loop time of 71.3589 on 1 procs for 1000 steps with 2000 atoms Performance: 1.211 ns/day, 19.822 hours/ns, 14.014 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.162 | 71.162 | 71.162 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025816 | 0.025816 | 0.025816 | 0.0 | 0.04 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.16027 | 0.16027 | 0.16027 | 0.0 | 0.22 Other | | 0.01084 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134440.0 ave 134440 max 134440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134440 Ave neighs/atom = 67.220000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.174930240785, Press = 2.50568619807903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10444.102 -10444.102 -10521.713 -10521.713 300.36274 300.36274 27991.592 27991.592 2546.5316 2546.5316 13000 -10445.412 -10445.412 -10519.738 -10519.738 287.64742 287.64742 28051.289 28051.289 -374.52341 -374.52341 Loop time of 68.2868 on 1 procs for 1000 steps with 2000 atoms Performance: 1.265 ns/day, 18.969 hours/ns, 14.644 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.092 | 68.092 | 68.092 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035838 | 0.035838 | 0.035838 | 0.0 | 0.05 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.12792 | 0.12792 | 0.12792 | 0.0 | 0.19 Other | | 0.03096 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135274.0 ave 135274 max 135274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135274 Ave neighs/atom = 67.637000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.98442663622, Press = 7.18949698461438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10445.412 -10445.412 -10519.738 -10519.738 287.64742 287.64742 28051.289 28051.289 -374.52341 -374.52341 14000 -10445.681 -10445.681 -10523.122 -10523.122 299.70788 299.70788 28054.836 28054.836 -838.22937 -838.22937 Loop time of 68.9329 on 1 procs for 1000 steps with 2000 atoms Performance: 1.253 ns/day, 19.148 hours/ns, 14.507 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.728 | 68.728 | 68.728 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045765 | 0.045765 | 0.045765 | 0.0 | 0.07 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.12774 | 0.12774 | 0.12774 | 0.0 | 0.19 Other | | 0.0311 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134786.0 ave 134786 max 134786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134786 Ave neighs/atom = 67.393000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.046208537696, Press = 0.727381430713647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10445.681 -10445.681 -10523.122 -10523.122 299.70788 299.70788 28054.836 28054.836 -838.22937 -838.22937 15000 -10442.001 -10442.001 -10518.761 -10518.761 297.06797 297.06797 28027.946 28027.946 1032.4991 1032.4991 Loop time of 70.6061 on 1 procs for 1000 steps with 2000 atoms Performance: 1.224 ns/day, 19.613 hours/ns, 14.163 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.421 | 70.421 | 70.421 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046076 | 0.046076 | 0.046076 | 0.0 | 0.07 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.12815 | 0.12815 | 0.12815 | 0.0 | 0.18 Other | | 0.011 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134314.0 ave 134314 max 134314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134314 Ave neighs/atom = 67.157000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.106830792992, Press = 2.27201594963786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10442.001 -10442.001 -10518.761 -10518.761 297.06797 297.06797 28027.946 28027.946 1032.4991 1032.4991 16000 -10445.779 -10445.779 -10522.298 -10522.298 296.13401 296.13401 28046.335 28046.335 -313.455 -313.455 Loop time of 71.3366 on 1 procs for 1000 steps with 2000 atoms Performance: 1.211 ns/day, 19.816 hours/ns, 14.018 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.076 | 71.076 | 71.076 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050418 | 0.050418 | 0.050418 | 0.0 | 0.07 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.19901 | 0.19901 | 0.19901 | 0.0 | 0.28 Other | | 0.01093 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135158.0 ave 135158 max 135158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135158 Ave neighs/atom = 67.579000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.11408347982, Press = 7.51217587206562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10445.779 -10445.779 -10522.298 -10522.298 296.13401 296.13401 28046.335 28046.335 -313.455 -313.455 17000 -10443.312 -10443.312 -10518.671 -10518.671 291.64642 291.64642 28088.556 28088.556 -2453.6799 -2453.6799 Loop time of 70.0017 on 1 procs for 1000 steps with 2000 atoms Performance: 1.234 ns/day, 19.445 hours/ns, 14.285 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.808 | 69.808 | 69.808 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025601 | 0.025601 | 0.025601 | 0.0 | 0.04 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.15737 | 0.15737 | 0.15737 | 0.0 | 0.22 Other | | 0.01082 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134786.0 ave 134786 max 134786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134786 Ave neighs/atom = 67.393000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.06392982712, Press = -2.41602476252665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10443.312 -10443.312 -10518.671 -10518.671 291.64642 291.64642 28088.556 28088.556 -2453.6799 -2453.6799 18000 -10443.305 -10443.305 -10518.219 -10518.219 289.9246 289.9246 28003.774 28003.774 2140.8337 2140.8337 Loop time of 67.2684 on 1 procs for 1000 steps with 2000 atoms Performance: 1.284 ns/day, 18.686 hours/ns, 14.866 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.003 | 67.003 | 67.003 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046484 | 0.046484 | 0.046484 | 0.0 | 0.07 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.18763 | 0.18763 | 0.18763 | 0.0 | 0.28 Other | | 0.03104 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134552.0 ave 134552 max 134552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134552 Ave neighs/atom = 67.276000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.013528164385, Press = 0.609185340442576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10443.305 -10443.305 -10518.219 -10518.219 289.9246 289.9246 28003.774 28003.774 2140.8337 2140.8337 19000 -10445.361 -10445.361 -10521.933 -10521.933 296.33925 296.33925 28042.712 28042.712 -169.75564 -169.75564 Loop time of 67.6456 on 1 procs for 1000 steps with 2000 atoms Performance: 1.277 ns/day, 18.790 hours/ns, 14.783 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.39 | 67.39 | 67.39 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076022 | 0.076022 | 0.076022 | 0.0 | 0.11 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.16802 | 0.16802 | 0.16802 | 0.0 | 0.25 Other | | 0.01108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135242.0 ave 135242 max 135242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135242 Ave neighs/atom = 67.621000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.159304684722, Press = 4.32351659114489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10445.361 -10445.361 -10521.933 -10521.933 296.33925 296.33925 28042.712 28042.712 -169.75564 -169.75564 20000 -10442.812 -10442.812 -10520.31 -10520.31 299.9239 299.9239 28064.914 28064.914 -1211.5271 -1211.5271 Loop time of 58.9761 on 1 procs for 1000 steps with 2000 atoms Performance: 1.465 ns/day, 16.382 hours/ns, 16.956 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.772 | 58.772 | 58.772 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065828 | 0.065828 | 0.065828 | 0.0 | 0.11 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.12744 | 0.12744 | 0.12744 | 0.0 | 0.22 Other | | 0.01087 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134750.0 ave 134750 max 134750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134750 Ave neighs/atom = 67.375000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.304514830158, Press = 0.912724340676375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10442.812 -10442.812 -10520.31 -10520.31 299.9239 299.9239 28064.914 28064.914 -1211.5271 -1211.5271 21000 -10448.6 -10448.6 -10522.1 -10522.1 284.45452 284.45452 28031.574 28031.574 284.35185 284.35185 Loop time of 66.1986 on 1 procs for 1000 steps with 2000 atoms Performance: 1.305 ns/day, 18.389 hours/ns, 15.106 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.995 | 65.995 | 65.995 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065526 | 0.065526 | 0.065526 | 0.0 | 0.10 Output | 7.45e-05 | 7.45e-05 | 7.45e-05 | 0.0 | 0.00 Modify | 0.12749 | 0.12749 | 0.12749 | 0.0 | 0.19 Other | | 0.01079 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134716.0 ave 134716 max 134716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134716 Ave neighs/atom = 67.358000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.28792368806, Press = 0.98304605007248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10448.6 -10448.6 -10522.1 -10522.1 284.45452 284.45452 28031.574 28031.574 284.35185 284.35185 22000 -10444.069 -10444.069 -10521.214 -10521.214 298.55763 298.55763 28040.419 28040.419 38.782927 38.782927 Loop time of 59.2902 on 1 procs for 1000 steps with 2000 atoms Performance: 1.457 ns/day, 16.470 hours/ns, 16.866 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.024 | 59.024 | 59.024 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065994 | 0.065994 | 0.065994 | 0.0 | 0.11 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.18929 | 0.18929 | 0.18929 | 0.0 | 0.32 Other | | 0.01084 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134884.0 ave 134884 max 134884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134884 Ave neighs/atom = 67.442000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.222213071139, Press = 1.31730561028246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10444.069 -10444.069 -10521.214 -10521.214 298.55763 298.55763 28040.419 28040.419 38.782927 38.782927 23000 -10444.811 -10444.811 -10519.418 -10519.418 288.73786 288.73786 28046.708 28046.708 -174.55296 -174.55296 Loop time of 57.1159 on 1 procs for 1000 steps with 2000 atoms Performance: 1.513 ns/day, 15.866 hours/ns, 17.508 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.892 | 56.892 | 56.892 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06578 | 0.06578 | 0.06578 | 0.0 | 0.12 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.14756 | 0.14756 | 0.14756 | 0.0 | 0.26 Other | | 0.0109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134752.0 ave 134752 max 134752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134752 Ave neighs/atom = 67.376000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.247328127318, Press = 1.24006848475565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10444.811 -10444.811 -10519.418 -10519.418 288.73786 288.73786 28046.708 28046.708 -174.55296 -174.55296 24000 -10441.026 -10441.026 -10518.917 -10518.917 301.44683 301.44683 28052.003 28052.003 -263.53767 -263.53767 Loop time of 57.3965 on 1 procs for 1000 steps with 2000 atoms Performance: 1.505 ns/day, 15.943 hours/ns, 17.423 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.152 | 57.152 | 57.152 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045827 | 0.045827 | 0.045827 | 0.0 | 0.08 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.18794 | 0.18794 | 0.18794 | 0.0 | 0.33 Other | | 0.01101 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134872.0 ave 134872 max 134872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134872 Ave neighs/atom = 67.436000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.423436354049, Press = 0.450137731560025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10441.026 -10441.026 -10518.917 -10518.917 301.44683 301.44683 28052.003 28052.003 -263.53767 -263.53767 25000 -10445.618 -10445.618 -10521.204 -10521.204 292.52682 292.52682 28012.588 28012.588 1472.1309 1472.1309 Loop time of 63.1072 on 1 procs for 1000 steps with 2000 atoms Performance: 1.369 ns/day, 17.530 hours/ns, 15.846 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.825 | 62.825 | 62.825 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045725 | 0.045725 | 0.045725 | 0.0 | 0.07 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.18519 | 0.18519 | 0.18519 | 0.0 | 0.29 Other | | 0.05091 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134820.0 ave 134820 max 134820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134820 Ave neighs/atom = 67.410000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.564890812437, Press = 1.08139647899168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10445.618 -10445.618 -10521.204 -10521.204 292.52682 292.52682 28012.588 28012.588 1472.1309 1472.1309 26000 -10446.935 -10446.935 -10521.757 -10521.757 289.56619 289.56619 28061.987 28061.987 -1281.4726 -1281.4726 Loop time of 56.493 on 1 procs for 1000 steps with 2000 atoms Performance: 1.529 ns/day, 15.693 hours/ns, 17.701 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.339 | 56.339 | 56.339 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025772 | 0.025772 | 0.025772 | 0.0 | 0.05 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.11775 | 0.11775 | 0.11775 | 0.0 | 0.21 Other | | 0.01089 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134922.0 ave 134922 max 134922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134922 Ave neighs/atom = 67.461000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.635442822641, Press = 2.80988321906545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10446.935 -10446.935 -10521.757 -10521.757 289.56619 289.56619 28061.987 28061.987 -1281.4726 -1281.4726 27000 -10444.529 -10444.529 -10520.802 -10520.802 295.18531 295.18531 28050.85 28050.85 -535.05035 -535.05035 Loop time of 53.6462 on 1 procs for 1000 steps with 2000 atoms Performance: 1.611 ns/day, 14.902 hours/ns, 18.641 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.501 | 53.501 | 53.501 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025977 | 0.025977 | 0.025977 | 0.0 | 0.05 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.10804 | 0.10804 | 0.10804 | 0.0 | 0.20 Other | | 0.01085 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134590.0 ave 134590 max 134590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134590 Ave neighs/atom = 67.295000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.546959108945, Press = -1.99960850266813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10444.529 -10444.529 -10520.802 -10520.802 295.18531 295.18531 28050.85 28050.85 -535.05035 -535.05035 28000 -10445.113 -10445.113 -10521.749 -10521.749 296.59039 296.59039 27992.062 27992.062 2674.1168 2674.1168 Loop time of 53.5766 on 1 procs for 1000 steps with 2000 atoms Performance: 1.613 ns/day, 14.882 hours/ns, 18.665 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.412 | 53.412 | 53.412 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025928 | 0.025928 | 0.025928 | 0.0 | 0.05 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.12785 | 0.12785 | 0.12785 | 0.0 | 0.24 Other | | 0.01095 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134712.0 ave 134712 max 134712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134712 Ave neighs/atom = 67.356000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.598817817501, Press = 1.8121085623289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10445.113 -10445.113 -10521.749 -10521.749 296.59039 296.59039 27992.062 27992.062 2674.1168 2674.1168 29000 -10441.727 -10441.727 -10520.835 -10520.835 306.15727 306.15727 28076.34 28076.34 -1817.3657 -1817.3657 Loop time of 51.0492 on 1 procs for 1000 steps with 2000 atoms Performance: 1.692 ns/day, 14.180 hours/ns, 19.589 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.886 | 50.886 | 50.886 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025563 | 0.025563 | 0.025563 | 0.0 | 0.05 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.086867 | 0.086867 | 0.086867 | 0.0 | 0.17 Other | | 0.05092 | | | 0.10 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135068.0 ave 135068 max 135068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135068 Ave neighs/atom = 67.534000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.664259985508, Press = 2.31694526894353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10441.727 -10441.727 -10520.835 -10520.835 306.15727 306.15727 28076.34 28076.34 -1817.3657 -1817.3657 30000 -10445.047 -10445.047 -10521.484 -10521.484 295.81996 295.81996 28042.592 28042.592 -249.66977 -249.66977 Loop time of 46.8661 on 1 procs for 1000 steps with 2000 atoms Performance: 1.844 ns/day, 13.018 hours/ns, 21.337 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.722 | 46.722 | 46.722 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045946 | 0.045946 | 0.045946 | 0.0 | 0.10 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.087674 | 0.087674 | 0.087674 | 0.0 | 0.19 Other | | 0.01087 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134566.0 ave 134566 max 134566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134566 Ave neighs/atom = 67.283000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.663123476305, Press = -0.575269722981292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10445.047 -10445.047 -10521.484 -10521.484 295.81996 295.81996 28042.592 28042.592 -249.66977 -249.66977 31000 -10443.365 -10443.365 -10521.776 -10521.776 303.45988 303.45988 28034.723 28034.723 358.09441 358.09441 Loop time of 52.2212 on 1 procs for 1000 steps with 2000 atoms Performance: 1.655 ns/day, 14.506 hours/ns, 19.149 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.998 | 51.998 | 51.998 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046294 | 0.046294 | 0.046294 | 0.0 | 0.09 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.14577 | 0.14577 | 0.14577 | 0.0 | 0.28 Other | | 0.03113 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134760.0 ave 134760 max 134760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134760 Ave neighs/atom = 67.380000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.639866070006, Press = 1.35471708876001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10443.365 -10443.365 -10521.776 -10521.776 303.45988 303.45988 28034.723 28034.723 358.09441 358.09441 32000 -10448.349 -10448.349 -10521.515 -10521.515 283.15949 283.15949 28055.976 28055.976 -962.48635 -962.48635 Loop time of 50.2215 on 1 procs for 1000 steps with 2000 atoms Performance: 1.720 ns/day, 13.950 hours/ns, 19.912 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.059 | 50.059 | 50.059 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044608 | 0.044608 | 0.044608 | 0.0 | 0.09 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.1071 | 0.1071 | 0.1071 | 0.0 | 0.21 Other | | 0.01118 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134610.0 ave 134610 max 134610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134610 Ave neighs/atom = 67.305000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.61419751822, Press = 0.925616757945021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10448.349 -10448.349 -10521.515 -10521.515 283.15949 283.15949 28055.976 28055.976 -962.48635 -962.48635 33000 -10443.216 -10443.216 -10519.754 -10519.754 296.20981 296.20981 28030.525 28030.525 810.91236 810.91236 Loop time of 50.3136 on 1 procs for 1000 steps with 2000 atoms Performance: 1.717 ns/day, 13.976 hours/ns, 19.875 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.169 | 50.169 | 50.169 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045906 | 0.045906 | 0.045906 | 0.0 | 0.09 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.087572 | 0.087572 | 0.087572 | 0.0 | 0.17 Other | | 0.01104 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134464.0 ave 134464 max 134464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134464 Ave neighs/atom = 67.232000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.564588217435, Press = -1.07225134694266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10443.216 -10443.216 -10519.754 -10519.754 296.20981 296.20981 28030.525 28030.525 810.91236 810.91236 34000 -10448.362 -10448.362 -10521.918 -10521.918 284.66704 284.66704 27990.606 27990.606 2376.1178 2376.1178 Loop time of 51.2149 on 1 procs for 1000 steps with 2000 atoms Performance: 1.687 ns/day, 14.226 hours/ns, 19.526 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.051 | 51.051 | 51.051 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025826 | 0.025826 | 0.025826 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.12762 | 0.12762 | 0.12762 | 0.0 | 0.25 Other | | 0.01089 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134954.0 ave 134954 max 134954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134954 Ave neighs/atom = 67.477000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.500978436262, Press = 2.8707995487548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10448.362 -10448.362 -10521.918 -10521.918 284.66704 284.66704 27990.606 27990.606 2376.1178 2376.1178 35000 -10444.319 -10444.319 -10520.474 -10520.474 294.73043 294.73043 28084.982 28084.982 -2347.9745 -2347.9745 Loop time of 47.3284 on 1 procs for 1000 steps with 2000 atoms Performance: 1.826 ns/day, 13.147 hours/ns, 21.129 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.163 | 47.163 | 47.163 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025895 | 0.025895 | 0.025895 | 0.0 | 0.05 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.12829 | 0.12829 | 0.12829 | 0.0 | 0.27 Other | | 0.01089 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135244.0 ave 135244 max 135244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135244 Ave neighs/atom = 67.622000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.487532098292, Press = 1.10213784624806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10444.319 -10444.319 -10520.474 -10520.474 294.73043 294.73043 28084.982 28084.982 -2347.9745 -2347.9745 36000 -10441.541 -10441.541 -10519.066 -10519.066 300.03225 300.03225 28041.688 28041.688 222.20511 222.20511 Loop time of 49.1892 on 1 procs for 1000 steps with 2000 atoms Performance: 1.756 ns/day, 13.664 hours/ns, 20.330 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.004 | 49.004 | 49.004 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045907 | 0.045907 | 0.045907 | 0.0 | 0.09 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.12776 | 0.12776 | 0.12776 | 0.0 | 0.26 Other | | 0.01098 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134530.0 ave 134530 max 134530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134530 Ave neighs/atom = 67.265000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.463880257742, Press = -0.560773720789256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10441.541 -10441.541 -10519.066 -10519.066 300.03225 300.03225 28041.688 28041.688 222.20511 222.20511 37000 -10445.004 -10445.004 -10521.974 -10521.974 297.88185 297.88185 28032.182 28032.182 505.22145 505.22145 Loop time of 48.4303 on 1 procs for 1000 steps with 2000 atoms Performance: 1.784 ns/day, 13.453 hours/ns, 20.648 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.216 | 48.216 | 48.216 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025836 | 0.025836 | 0.025836 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.15749 | 0.15749 | 0.15749 | 0.0 | 0.33 Other | | 0.03091 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135112.0 ave 135112 max 135112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135112 Ave neighs/atom = 67.556000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.526000669411, Press = 1.32976434739639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10445.004 -10445.004 -10521.974 -10521.974 297.88185 297.88185 28032.182 28032.182 505.22145 505.22145 38000 -10440.874 -10440.874 -10518.277 -10518.277 299.55961 299.55961 28058.941 28058.941 -833.1896 -833.1896 Loop time of 47.9056 on 1 procs for 1000 steps with 2000 atoms Performance: 1.804 ns/day, 13.307 hours/ns, 20.874 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.721 | 47.721 | 47.721 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046014 | 0.046014 | 0.046014 | 0.0 | 0.10 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.1077 | 0.1077 | 0.1077 | 0.0 | 0.22 Other | | 0.03089 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134782.0 ave 134782 max 134782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134782 Ave neighs/atom = 67.391000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.62495676745, Press = 0.368958731727589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10440.874 -10440.874 -10518.277 -10518.277 299.55961 299.55961 28058.941 28058.941 -833.1896 -833.1896 39000 -10444.663 -10444.663 -10521.034 -10521.034 295.56631 295.56631 28034.447 28034.447 173.21529 173.21529 Loop time of 48.9416 on 1 procs for 1000 steps with 2000 atoms Performance: 1.765 ns/day, 13.595 hours/ns, 20.433 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.791 | 48.791 | 48.791 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026252 | 0.026252 | 0.026252 | 0.0 | 0.05 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.11256 | 0.11256 | 0.11256 | 0.0 | 0.23 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134972.0 ave 134972 max 134972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134972 Ave neighs/atom = 67.486000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.669994806654, Press = 0.301667098212292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10444.663 -10444.663 -10521.034 -10521.034 295.56631 295.56631 28034.447 28034.447 173.21529 173.21529 40000 -10447.736 -10447.736 -10522.046 -10522.046 287.5847 287.5847 28034.86 28034.86 8.7991322 8.7991322 Loop time of 47.794 on 1 procs for 1000 steps with 2000 atoms Performance: 1.808 ns/day, 13.276 hours/ns, 20.923 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.582 | 47.582 | 47.582 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052723 | 0.052723 | 0.052723 | 0.0 | 0.11 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.14803 | 0.14803 | 0.14803 | 0.0 | 0.31 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135126.0 ave 135126 max 135126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135126 Ave neighs/atom = 67.563000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.681055209851, Press = 0.838986326311731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10447.736 -10447.736 -10522.046 -10522.046 287.5847 287.5847 28034.86 28034.86 8.7991322 8.7991322 41000 -10446.957 -10446.957 -10521.201 -10521.201 287.33135 287.33135 28058.003 28058.003 -1153.6786 -1153.6786 Loop time of 44.7815 on 1 procs for 1000 steps with 2000 atoms Performance: 1.929 ns/day, 12.439 hours/ns, 22.331 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.636 | 44.636 | 44.636 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026106 | 0.026106 | 0.026106 | 0.0 | 0.06 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.10806 | 0.10806 | 0.10806 | 0.0 | 0.24 Other | | 0.01089 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134948.0 ave 134948 max 134948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134948 Ave neighs/atom = 67.474000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.636407988287, Press = -0.0332249760351273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10446.957 -10446.957 -10521.201 -10521.201 287.33135 287.33135 28058.003 28058.003 -1153.6786 -1153.6786 42000 -10444.21 -10444.21 -10521.45 -10521.45 298.92743 298.92743 28001.539 28001.539 2060.7242 2060.7242 Loop time of 42.0884 on 1 procs for 1000 steps with 2000 atoms Performance: 2.053 ns/day, 11.691 hours/ns, 23.759 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.962 | 41.962 | 41.962 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025646 | 0.025646 | 0.025646 | 0.0 | 0.06 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.090034 | 0.090034 | 0.090034 | 0.0 | 0.21 Other | | 0.01087 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134652.0 ave 134652 max 134652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134652 Ave neighs/atom = 67.326000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.695809389726, Press = -0.75112345481911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10444.21 -10444.21 -10521.45 -10521.45 298.92743 298.92743 28001.539 28001.539 2060.7242 2060.7242 43000 -10444.686 -10444.686 -10520.725 -10520.725 294.27589 294.27589 28028.513 28028.513 650.88232 650.88232 Loop time of 40.0103 on 1 procs for 1000 steps with 2000 atoms Performance: 2.159 ns/day, 11.114 hours/ns, 24.994 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.866 | 39.866 | 39.866 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025795 | 0.025795 | 0.025795 | 0.0 | 0.06 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.1079 | 0.1079 | 0.1079 | 0.0 | 0.27 Other | | 0.01094 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135068.0 ave 135068 max 135068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135068 Ave neighs/atom = 67.534000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.712786348991, Press = 2.21265974878928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10444.686 -10444.686 -10520.725 -10520.725 294.27589 294.27589 28028.513 28028.513 650.88232 650.88232 44000 -10445.363 -10445.363 -10520.859 -10520.859 292.17715 292.17715 28071.916 28071.916 -1641.688 -1641.688 Loop time of 44.3907 on 1 procs for 1000 steps with 2000 atoms Performance: 1.946 ns/day, 12.331 hours/ns, 22.527 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.267 | 44.267 | 44.267 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025817 | 0.025817 | 0.025817 | 0.0 | 0.06 Output | 6.73e-05 | 6.73e-05 | 6.73e-05 | 0.0 | 0.00 Modify | 0.087419 | 0.087419 | 0.087419 | 0.0 | 0.20 Other | | 0.01083 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135034.0 ave 135034 max 135034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135034 Ave neighs/atom = 67.517000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.755243688771, Press = -0.10359898867445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10445.363 -10445.363 -10520.859 -10520.859 292.17715 292.17715 28071.916 28071.916 -1641.688 -1641.688 45000 -10446.642 -10446.642 -10520.929 -10520.929 287.49902 287.49902 28016.797 28016.797 1256.9031 1256.9031 Loop time of 55.2022 on 1 procs for 1000 steps with 2000 atoms Performance: 1.565 ns/day, 15.334 hours/ns, 18.115 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.017 | 55.017 | 55.017 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045944 | 0.045944 | 0.045944 | 0.0 | 0.08 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.12798 | 0.12798 | 0.12798 | 0.0 | 0.23 Other | | 0.01102 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134510.0 ave 134510 max 134510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134510 Ave neighs/atom = 67.255000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.821277540241, Press = -0.0640102050533452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10446.642 -10446.642 -10520.929 -10520.929 287.49902 287.49902 28016.797 28016.797 1256.9031 1256.9031 46000 -10442.305 -10442.305 -10518.01 -10518.01 292.98591 292.98591 28043.18 28043.18 88.869754 88.869754 Loop time of 61.3128 on 1 procs for 1000 steps with 2000 atoms Performance: 1.409 ns/day, 17.031 hours/ns, 16.310 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.104 | 61.104 | 61.104 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030921 | 0.030921 | 0.030921 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.14657 | 0.14657 | 0.14657 | 0.0 | 0.24 Other | | 0.03111 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135080.0 ave 135080 max 135080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135080 Ave neighs/atom = 67.540000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.863438919073, Press = 0.780871538148788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10442.305 -10442.305 -10518.01 -10518.01 292.98591 292.98591 28043.18 28043.18 88.869754 88.869754 47000 -10446.801 -10446.801 -10521.183 -10521.183 287.8664 287.8664 28044.036 28044.036 -453.91011 -453.91011 Loop time of 56.0943 on 1 procs for 1000 steps with 2000 atoms Performance: 1.540 ns/day, 15.582 hours/ns, 17.827 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.85 | 55.85 | 55.85 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045875 | 0.045875 | 0.045875 | 0.0 | 0.08 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.18714 | 0.18714 | 0.18714 | 0.0 | 0.33 Other | | 0.01089 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135020.0 ave 135020 max 135020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135020 Ave neighs/atom = 67.510000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.849422904046, Press = 0.242349370724407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10446.801 -10446.801 -10521.183 -10521.183 287.8664 287.8664 28044.036 28044.036 -453.91011 -453.91011 48000 -10442.849 -10442.849 -10519.605 -10519.605 297.05298 297.05298 28032.781 28032.781 598.77983 598.77983 Loop time of 53.8311 on 1 procs for 1000 steps with 2000 atoms Performance: 1.605 ns/day, 14.953 hours/ns, 18.577 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.687 | 53.687 | 53.687 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025763 | 0.025763 | 0.025763 | 0.0 | 0.05 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.10715 | 0.10715 | 0.10715 | 0.0 | 0.20 Other | | 0.01092 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134876.0 ave 134876 max 134876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134876 Ave neighs/atom = 67.438000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.849793258346, Press = 0.263951587666703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10442.849 -10442.849 -10519.605 -10519.605 297.05298 297.05298 28032.781 28032.781 598.77983 598.77983 49000 -10448.997 -10448.997 -10524.033 -10524.033 290.39879 290.39879 28043.886 28043.886 -568.24802 -568.24802 Loop time of 59.7723 on 1 procs for 1000 steps with 2000 atoms Performance: 1.445 ns/day, 16.603 hours/ns, 16.730 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.558 | 59.558 | 59.558 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065828 | 0.065828 | 0.065828 | 0.0 | 0.11 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.13729 | 0.13729 | 0.13729 | 0.0 | 0.23 Other | | 0.01091 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134988.0 ave 134988 max 134988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134988 Ave neighs/atom = 67.494000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.840016728288, Press = 0.568967110690245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10448.997 -10448.997 -10524.033 -10524.033 290.39879 290.39879 28043.886 28043.886 -568.24802 -568.24802 50000 -10444.294 -10444.294 -10519.868 -10519.868 292.4766 292.4766 28052.079 28052.079 -748.97078 -748.97078 Loop time of 56.2421 on 1 procs for 1000 steps with 2000 atoms Performance: 1.536 ns/day, 15.623 hours/ns, 17.780 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.018 | 56.018 | 56.018 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046025 | 0.046025 | 0.046025 | 0.0 | 0.08 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.16737 | 0.16737 | 0.16737 | 0.0 | 0.30 Other | | 0.01088 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134602.0 ave 134602 max 134602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134602 Ave neighs/atom = 67.301000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.836983993349, Press = -0.71926310244877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10444.294 -10444.294 -10519.868 -10519.868 292.4766 292.4766 28052.079 28052.079 -748.97078 -748.97078 51000 -10443.803 -10443.803 -10518.764 -10518.764 290.10656 290.10656 28011.473 28011.473 1729.0259 1729.0259 Loop time of 55.5017 on 1 procs for 1000 steps with 2000 atoms Performance: 1.557 ns/day, 15.417 hours/ns, 18.017 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.261 | 55.261 | 55.261 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026346 | 0.026346 | 0.026346 | 0.0 | 0.05 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.14977 | 0.14977 | 0.14977 | 0.0 | 0.27 Other | | 0.06474 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134960.0 ave 134960 max 134960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134960 Ave neighs/atom = 67.480000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.844570054613, Press = 0.453566510496709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10443.803 -10443.803 -10518.764 -10518.764 290.10656 290.10656 28011.473 28011.473 1729.0259 1729.0259 52000 -10443.889 -10443.889 -10517.934 -10517.934 286.56125 286.56125 28065.424 28065.424 -1166.2071 -1166.2071 Loop time of 55.3871 on 1 procs for 1000 steps with 2000 atoms Performance: 1.560 ns/day, 15.385 hours/ns, 18.055 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.147 | 55.147 | 55.147 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046034 | 0.046034 | 0.046034 | 0.0 | 0.08 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.18292 | 0.18292 | 0.18292 | 0.0 | 0.33 Other | | 0.01092 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135184.0 ave 135184 max 135184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135184 Ave neighs/atom = 67.592000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.915951112983, Press = 1.01065951933487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10443.889 -10443.889 -10517.934 -10517.934 286.56125 286.56125 28065.424 28065.424 -1166.2071 -1166.2071 53000 -10444.822 -10444.822 -10521.232 -10521.232 295.71779 295.71779 28063.443 28063.443 -1208.9981 -1208.9981 Loop time of 53.1162 on 1 procs for 1000 steps with 2000 atoms Performance: 1.627 ns/day, 14.755 hours/ns, 18.827 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.892 | 52.892 | 52.892 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066009 | 0.066009 | 0.066009 | 0.0 | 0.12 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.14701 | 0.14701 | 0.14701 | 0.0 | 0.28 Other | | 0.01087 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134946.0 ave 134946 max 134946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134946 Ave neighs/atom = 67.473000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.908962132573, Press = -0.955313526793636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10444.822 -10444.822 -10521.232 -10521.232 295.71779 295.71779 28063.443 28063.443 -1208.9981 -1208.9981 54000 -10441.558 -10441.558 -10519.782 -10519.782 302.73506 302.73506 28007.571 28007.571 2065.5796 2065.5796 Loop time of 57.7749 on 1 procs for 1000 steps with 2000 atoms Performance: 1.495 ns/day, 16.049 hours/ns, 17.309 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.575 | 57.575 | 57.575 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026115 | 0.026115 | 0.026115 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.16233 | 0.16233 | 0.16233 | 0.0 | 0.28 Other | | 0.01095 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134746.0 ave 134746 max 134746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134746 Ave neighs/atom = 67.373000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.913203042243, Press = 0.47857979513759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10441.558 -10441.558 -10519.782 -10519.782 302.73506 302.73506 28007.571 28007.571 2065.5796 2065.5796 55000 -10441.508 -10441.508 -10518.781 -10518.781 299.05363 299.05363 28053.54 28053.54 -313.19059 -313.19059 Loop time of 56.3808 on 1 procs for 1000 steps with 2000 atoms Performance: 1.532 ns/day, 15.661 hours/ns, 17.737 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.175 | 56.175 | 56.175 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067826 | 0.067826 | 0.067826 | 0.0 | 0.12 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.12735 | 0.12735 | 0.12735 | 0.0 | 0.23 Other | | 0.01087 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135124.0 ave 135124 max 135124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135124 Ave neighs/atom = 67.562000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.962088278163, Press = 0.76626268776807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10441.508 -10441.508 -10518.781 -10518.781 299.05363 299.05363 28053.54 28053.54 -313.19059 -313.19059 56000 -10444.448 -10444.448 -10518.9 -10518.9 288.13532 288.13532 28055.453 28055.453 -719.41972 -719.41972 Loop time of 53.0956 on 1 procs for 1000 steps with 2000 atoms Performance: 1.627 ns/day, 14.749 hours/ns, 18.834 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.881 | 52.881 | 52.881 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046162 | 0.046162 | 0.046162 | 0.0 | 0.09 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.1577 | 0.1577 | 0.1577 | 0.0 | 0.30 Other | | 0.01098 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134874.0 ave 134874 max 134874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134874 Ave neighs/atom = 67.437000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.937865641396, Press = -0.167183976862526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10444.448 -10444.448 -10518.9 -10518.9 288.13532 288.13532 28055.453 28055.453 -719.41972 -719.41972 57000 -10447.371 -10447.371 -10521.927 -10521.927 288.54007 288.54007 28021.492 28021.492 962.56905 962.56905 Loop time of 57.4031 on 1 procs for 1000 steps with 2000 atoms Performance: 1.505 ns/day, 15.945 hours/ns, 17.421 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.219 | 57.219 | 57.219 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086173 | 0.086173 | 0.086173 | 0.0 | 0.15 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.087437 | 0.087437 | 0.087437 | 0.0 | 0.15 Other | | 0.01091 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134838.0 ave 134838 max 134838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134838 Ave neighs/atom = 67.419000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.918682131273, Press = -0.099706658686099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10447.371 -10447.371 -10521.927 -10521.927 288.54007 288.54007 28021.492 28021.492 962.56905 962.56905 58000 -10443.913 -10443.913 -10522.376 -10522.376 303.6619 303.6619 28051.187 28051.187 -654.73947 -654.73947 Loop time of 57.6575 on 1 procs for 1000 steps with 2000 atoms Performance: 1.499 ns/day, 16.016 hours/ns, 17.344 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.513 | 57.513 | 57.513 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025877 | 0.025877 | 0.025877 | 0.0 | 0.04 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.10768 | 0.10768 | 0.10768 | 0.0 | 0.19 Other | | 0.01087 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134760.0 ave 134760 max 134760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134760 Ave neighs/atom = 67.380000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.867511381248, Press = 0.917869942892268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10443.913 -10443.913 -10522.376 -10522.376 303.6619 303.6619 28051.187 28051.187 -654.73947 -654.73947 59000 -10445.589 -10445.589 -10520.076 -10520.076 288.26942 288.26942 28090.646 28090.646 -2798.7548 -2798.7548 Loop time of 54.3225 on 1 procs for 1000 steps with 2000 atoms Performance: 1.591 ns/day, 15.090 hours/ns, 18.409 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.139 | 54.139 | 54.139 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025774 | 0.025774 | 0.025774 | 0.0 | 0.05 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.14723 | 0.14723 | 0.14723 | 0.0 | 0.27 Other | | 0.01076 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134572.0 ave 134572 max 134572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134572 Ave neighs/atom = 67.286000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.864320960008, Press = -1.06157358713564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10445.589 -10445.589 -10520.076 -10520.076 288.26942 288.26942 28090.646 28090.646 -2798.7548 -2798.7548 60000 -10443.964 -10443.964 -10519.339 -10519.339 291.70999 291.70999 27991.233 27991.233 2828.7011 2828.7011 Loop time of 62.1939 on 1 procs for 1000 steps with 2000 atoms Performance: 1.389 ns/day, 17.276 hours/ns, 16.079 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.966 | 61.966 | 61.966 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066378 | 0.066378 | 0.066378 | 0.0 | 0.11 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.13051 | 0.13051 | 0.13051 | 0.0 | 0.21 Other | | 0.03141 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134586.0 ave 134586 max 134586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134586 Ave neighs/atom = 67.293000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.882930949159, Press = -0.141815124106583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10443.964 -10443.964 -10519.339 -10519.339 291.70999 291.70999 27991.233 27991.233 2828.7011 2828.7011 61000 -10443.149 -10443.149 -10516.856 -10516.856 285.25419 285.25419 28044.047 28044.047 178.40251 178.40251 Loop time of 55.3656 on 1 procs for 1000 steps with 2000 atoms Performance: 1.561 ns/day, 15.379 hours/ns, 18.062 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.16 | 55.16 | 55.16 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045997 | 0.045997 | 0.045997 | 0.0 | 0.08 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.12853 | 0.12853 | 0.12853 | 0.0 | 0.23 Other | | 0.0309 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135514.0 ave 135514 max 135514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135514 Ave neighs/atom = 67.757000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.888394587623, Press = 0.961736628574523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10443.149 -10443.149 -10516.856 -10516.856 285.25419 285.25419 28044.047 28044.047 178.40251 178.40251 62000 -10446.706 -10446.706 -10522.438 -10522.438 293.09299 293.09299 28064.476 28064.476 -1547.877 -1547.877 Loop time of 55.3675 on 1 procs for 1000 steps with 2000 atoms Performance: 1.560 ns/day, 15.380 hours/ns, 18.061 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.203 | 55.203 | 55.203 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045719 | 0.045719 | 0.045719 | 0.0 | 0.08 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.087435 | 0.087435 | 0.087435 | 0.0 | 0.16 Other | | 0.03089 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135022.0 ave 135022 max 135022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135022 Ave neighs/atom = 67.511000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.854387358964, Press = -0.331041979977334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10446.706 -10446.706 -10522.438 -10522.438 293.09299 293.09299 28064.476 28064.476 -1547.877 -1547.877 63000 -10443.231 -10443.231 -10519.335 -10519.335 294.53127 294.53127 28014.935 28014.935 1591.9998 1591.9998 Loop time of 52.7412 on 1 procs for 1000 steps with 2000 atoms Performance: 1.638 ns/day, 14.650 hours/ns, 18.961 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.487 | 52.487 | 52.487 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025762 | 0.025762 | 0.025762 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.21764 | 0.21764 | 0.21764 | 0.0 | 0.41 Other | | 0.01084 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134470.0 ave 134470 max 134470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134470 Ave neighs/atom = 67.235000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.852391718823, Press = -0.211722458155783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10443.231 -10443.231 -10519.335 -10519.335 294.53127 294.53127 28014.935 28014.935 1591.9998 1591.9998 64000 -10444.979 -10444.979 -10522.176 -10522.176 298.76059 298.76059 28042.467 28042.467 -185.55698 -185.55698 Loop time of 53.1524 on 1 procs for 1000 steps with 2000 atoms Performance: 1.626 ns/day, 14.765 hours/ns, 18.814 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.957 | 52.957 | 52.957 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025786 | 0.025786 | 0.025786 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.15855 | 0.15855 | 0.15855 | 0.0 | 0.30 Other | | 0.01113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135070.0 ave 135070 max 135070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135070 Ave neighs/atom = 67.535000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.875041338171, Press = 1.08332391227571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10444.979 -10444.979 -10522.176 -10522.176 298.76059 298.76059 28042.467 28042.467 -185.55698 -185.55698 65000 -10444.257 -10444.257 -10520.686 -10520.686 295.78723 295.78723 28095.87 28095.87 -3041.3912 -3041.3912 Loop time of 45.9169 on 1 procs for 1000 steps with 2000 atoms Performance: 1.882 ns/day, 12.755 hours/ns, 21.778 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.752 | 45.752 | 45.752 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02611 | 0.02611 | 0.02611 | 0.0 | 0.06 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.12758 | 0.12758 | 0.12758 | 0.0 | 0.28 Other | | 0.01086 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134762.0 ave 134762 max 134762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134762 Ave neighs/atom = 67.381000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.880299562381, Press = -0.651569680078746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10444.257 -10444.257 -10520.686 -10520.686 295.78723 295.78723 28095.87 28095.87 -3041.3912 -3041.3912 66000 -10443.803 -10443.803 -10521.406 -10521.406 300.33007 300.33007 27974.098 27974.098 3622.603 3622.603 Loop time of 45.2524 on 1 procs for 1000 steps with 2000 atoms Performance: 1.909 ns/day, 12.570 hours/ns, 22.098 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.108 | 45.108 | 45.108 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025838 | 0.025838 | 0.025838 | 0.0 | 0.06 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.10741 | 0.10741 | 0.10741 | 0.0 | 0.24 Other | | 0.01093 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134436.0 ave 134436 max 134436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134436 Ave neighs/atom = 67.218000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.880652106397, Press = -0.689762919780035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10443.803 -10443.803 -10521.406 -10521.406 300.33007 300.33007 27974.098 27974.098 3622.603 3622.603 67000 -10441.865 -10441.865 -10516.866 -10516.866 290.25989 290.25989 28039.49 28039.49 440.2075 440.2075 Loop time of 44.9561 on 1 procs for 1000 steps with 2000 atoms Performance: 1.922 ns/day, 12.488 hours/ns, 22.244 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.769 | 44.769 | 44.769 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046059 | 0.046059 | 0.046059 | 0.0 | 0.10 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.12989 | 0.12989 | 0.12989 | 0.0 | 0.29 Other | | 0.01089 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135266.0 ave 135266 max 135266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135266 Ave neighs/atom = 67.633000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.927904364943, Press = 1.05832054061714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10441.865 -10441.865 -10516.866 -10516.866 290.25989 290.25989 28039.49 28039.49 440.2075 440.2075 68000 -10445.061 -10445.061 -10520.427 -10520.427 291.67324 291.67324 28063.871 28063.871 -1256.6693 -1256.6693 Loop time of 47.6313 on 1 procs for 1000 steps with 2000 atoms Performance: 1.814 ns/day, 13.231 hours/ns, 20.995 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.425 | 47.425 | 47.425 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066187 | 0.066187 | 0.066187 | 0.0 | 0.14 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.12874 | 0.12874 | 0.12874 | 0.0 | 0.27 Other | | 0.01109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135120.0 ave 135120 max 135120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135120 Ave neighs/atom = 67.560000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.944730044878, Press = -0.122377653360974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10445.061 -10445.061 -10520.427 -10520.427 291.67324 291.67324 28063.871 28063.871 -1256.6693 -1256.6693 69000 -10442.299 -10442.299 -10518.454 -10518.454 294.72682 294.72682 28017.68 28017.68 1328.4041 1328.4041 Loop time of 45.003 on 1 procs for 1000 steps with 2000 atoms Performance: 1.920 ns/day, 12.501 hours/ns, 22.221 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.847 | 44.847 | 44.847 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025906 | 0.025906 | 0.025906 | 0.0 | 0.06 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.11923 | 0.11923 | 0.11923 | 0.0 | 0.26 Other | | 0.01087 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134612.0 ave 134612 max 134612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134612 Ave neighs/atom = 67.306000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 28041.1305688504 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0