# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.9173715263605122*${_u_distance} variable latticeconst_converted equal 3.9173715263605122*1 lattice fcc ${latticeconst_converted} lattice fcc 3.91737152636051 Lattice spacing in x,y,z = 3.9173715 3.9173715 3.9173715 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (39.173715 39.173715 39.173715) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 195.078*${_u_mass} variable mass_converted equal 195.078*1 kim_interactions Pt #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_000 pair_coeff * * Pt #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 195.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 60115.198698193 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.198698193/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.198698193/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.198698193/(1*1*${_u_distance}) variable V0_metal equal 60115.198698193/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 60115.198698193*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 60115.198698193 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22907.791 -22907.791 -23080 -23080 333.15 333.15 60115.199 60115.199 3059.775 3059.775 1000 -22727.252 -22727.252 -22909.134 -22909.134 351.86297 351.86297 60793.1 60793.1 -3709.8388 -3709.8388 Loop time of 161.282 on 1 procs for 1000 steps with 4000 atoms Performance: 0.536 ns/day, 44.800 hours/ns, 6.200 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.78 | 160.78 | 160.78 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14099 | 0.14099 | 0.14099 | 0.0 | 0.09 Output | 5.11e-05 | 5.11e-05 | 5.11e-05 | 0.0 | 0.00 Modify | 0.31887 | 0.31887 | 0.31887 | 0.0 | 0.20 Other | | 0.04612 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 560000.0 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22727.252 -22727.252 -22909.134 -22909.134 351.86297 351.86297 60793.1 60793.1 -3709.8388 -3709.8388 2000 -22736.054 -22736.054 -22913.154 -22913.154 342.61213 342.61213 60708.229 60708.229 -525.31959 -525.31959 Loop time of 164.075 on 1 procs for 1000 steps with 4000 atoms Performance: 0.527 ns/day, 45.576 hours/ns, 6.095 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.63 | 163.63 | 163.63 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11074 | 0.11074 | 0.11074 | 0.0 | 0.07 Output | 5.06e-05 | 5.06e-05 | 5.06e-05 | 0.0 | 0.00 Modify | 0.31332 | 0.31332 | 0.31332 | 0.0 | 0.19 Other | | 0.02031 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8150.00 ave 8150 max 8150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558358.0 ave 558358 max 558358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558358 Ave neighs/atom = 139.58950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22736.054 -22736.054 -22913.154 -22913.154 342.61213 342.61213 60708.229 60708.229 -525.31959 -525.31959 3000 -22738.201 -22738.201 -22913.914 -22913.914 339.92749 339.92749 60709.687 60709.687 -759.35235 -759.35235 Loop time of 172.194 on 1 procs for 1000 steps with 4000 atoms Performance: 0.502 ns/day, 47.832 hours/ns, 5.807 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.65 | 171.65 | 171.65 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16106 | 0.16106 | 0.16106 | 0.0 | 0.09 Output | 4.89e-05 | 4.89e-05 | 4.89e-05 | 0.0 | 0.00 Modify | 0.34685 | 0.34685 | 0.34685 | 0.0 | 0.20 Other | | 0.03992 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8150.00 ave 8150 max 8150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558652.0 ave 558652 max 558652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558652 Ave neighs/atom = 139.66300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22738.201 -22738.201 -22913.914 -22913.914 339.92749 339.92749 60709.687 60709.687 -759.35235 -759.35235 4000 -22732.743 -22732.743 -22909.708 -22909.708 342.3504 342.3504 60694.946 60694.946 835.29543 835.29543 Loop time of 165.856 on 1 procs for 1000 steps with 4000 atoms Performance: 0.521 ns/day, 46.071 hours/ns, 6.029 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.35 | 165.35 | 165.35 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07254 | 0.07254 | 0.07254 | 0.0 | 0.04 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.41518 | 0.41518 | 0.41518 | 0.0 | 0.25 Other | | 0.02008 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8148.00 ave 8148 max 8148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558438.0 ave 558438 max 558438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558438 Ave neighs/atom = 139.60950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22732.743 -22732.743 -22909.708 -22909.708 342.3504 342.3504 60694.946 60694.946 835.29543 835.29543 5000 -22738.273 -22738.273 -22906.813 -22906.813 326.05207 326.05207 60703.787 60703.787 378.62594 378.62594 Loop time of 168.123 on 1 procs for 1000 steps with 4000 atoms Performance: 0.514 ns/day, 46.701 hours/ns, 5.948 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.76 | 167.76 | 167.76 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050947 | 0.050947 | 0.050947 | 0.0 | 0.03 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.26939 | 0.26939 | 0.26939 | 0.0 | 0.16 Other | | 0.03998 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161.00 ave 8161 max 8161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558632.0 ave 558632 max 558632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558632 Ave neighs/atom = 139.65800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 335.64961279156, Press = 323.637868982419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22738.273 -22738.273 -22906.813 -22906.813 326.05207 326.05207 60703.787 60703.787 378.62594 378.62594 6000 -22737.637 -22737.637 -22911.02 -22911.02 335.41965 335.41965 60683.166 60683.166 957.10027 957.10027 Loop time of 169.637 on 1 procs for 1000 steps with 4000 atoms Performance: 0.509 ns/day, 47.121 hours/ns, 5.895 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.1 | 169.1 | 169.1 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12591 | 0.12591 | 0.12591 | 0.0 | 0.07 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.3707 | 0.3707 | 0.3707 | 0.0 | 0.22 Other | | 0.04025 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8139.00 ave 8139 max 8139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558372.0 ave 558372 max 558372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558372 Ave neighs/atom = 139.59300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.595166212032, Press = -13.4419609753051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22737.637 -22737.637 -22911.02 -22911.02 335.41965 335.41965 60683.166 60683.166 957.10027 957.10027 7000 -22733.996 -22733.996 -22907.92 -22907.92 336.46829 336.46829 60721.483 60721.483 -450.13215 -450.13215 Loop time of 168.42 on 1 procs for 1000 steps with 4000 atoms Performance: 0.513 ns/day, 46.783 hours/ns, 5.938 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.98 | 167.98 | 167.98 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051048 | 0.051048 | 0.051048 | 0.0 | 0.03 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.36432 | 0.36432 | 0.36432 | 0.0 | 0.22 Other | | 0.02012 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162.00 ave 8162 max 8162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558626.0 ave 558626 max 558626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558626 Ave neighs/atom = 139.65650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.972777795437, Press = 0.691575955620279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22733.996 -22733.996 -22907.92 -22907.92 336.46829 336.46829 60721.483 60721.483 -450.13215 -450.13215 8000 -22738.779 -22738.779 -22910.184 -22910.184 331.59345 331.59345 60701.368 60701.368 246.58344 246.58344 Loop time of 168.56 on 1 procs for 1000 steps with 4000 atoms Performance: 0.513 ns/day, 46.822 hours/ns, 5.933 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.01 | 168.01 | 168.01 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070978 | 0.070978 | 0.070978 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.41721 | 0.41721 | 0.41721 | 0.0 | 0.25 Other | | 0.05989 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160.00 ave 8160 max 8160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558404.0 ave 558404 max 558404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558404 Ave neighs/atom = 139.60100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.230955676809, Press = -15.1089600940875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22738.779 -22738.779 -22910.184 -22910.184 331.59345 331.59345 60701.368 60701.368 246.58344 246.58344 9000 -22732.156 -22732.156 -22908.229 -22908.229 340.6235 340.6235 60665.572 60665.572 2131.3378 2131.3378 Loop time of 162.195 on 1 procs for 1000 steps with 4000 atoms Performance: 0.533 ns/day, 45.054 hours/ns, 6.165 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.78 | 161.78 | 161.78 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070585 | 0.070585 | 0.070585 | 0.0 | 0.04 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.32521 | 0.32521 | 0.32521 | 0.0 | 0.20 Other | | 0.01992 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155.00 ave 8155 max 8155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558582.0 ave 558582 max 558582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558582 Ave neighs/atom = 139.64550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.421332235133, Press = 5.19285225782321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22732.156 -22732.156 -22908.229 -22908.229 340.6235 340.6235 60665.572 60665.572 2131.3378 2131.3378 10000 -22738.882 -22738.882 -22909.913 -22909.913 330.87115 330.87115 60748.361 60748.361 -1982.6288 -1982.6288 Loop time of 161.733 on 1 procs for 1000 steps with 4000 atoms Performance: 0.534 ns/day, 44.926 hours/ns, 6.183 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.27 | 161.27 | 161.27 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050974 | 0.050974 | 0.050974 | 0.0 | 0.03 Output | 5e-05 | 5e-05 | 5e-05 | 0.0 | 0.00 Modify | 0.39306 | 0.39306 | 0.39306 | 0.0 | 0.24 Other | | 0.01988 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162.00 ave 8162 max 8162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558544.0 ave 558544 max 558544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558544 Ave neighs/atom = 139.63600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.762932320783, Press = -4.4565139556001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22738.882 -22738.882 -22909.913 -22909.913 330.87115 330.87115 60748.361 60748.361 -1982.6288 -1982.6288 11000 -22732.407 -22732.407 -22906.03 -22906.03 335.886 335.886 60700.946 60700.946 836.70187 836.70187 Loop time of 159.647 on 1 procs for 1000 steps with 4000 atoms Performance: 0.541 ns/day, 44.346 hours/ns, 6.264 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.19 | 159.19 | 159.19 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072299 | 0.072299 | 0.072299 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.34337 | 0.34337 | 0.34337 | 0.0 | 0.22 Other | | 0.03987 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8137.00 ave 8137 max 8137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558394.0 ave 558394 max 558394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558394 Ave neighs/atom = 139.59850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.640664129509, Press = -11.2879586294467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22732.407 -22732.407 -22906.03 -22906.03 335.886 335.886 60700.946 60700.946 836.70187 836.70187 12000 -22738.944 -22738.944 -22911.471 -22911.471 333.76538 333.76538 60711.355 60711.355 -379.76217 -379.76217 Loop time of 160.645 on 1 procs for 1000 steps with 4000 atoms Performance: 0.538 ns/day, 44.624 hours/ns, 6.225 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.2 | 160.2 | 160.2 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18074 | 0.18074 | 0.18074 | 0.0 | 0.11 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.24689 | 0.24689 | 0.24689 | 0.0 | 0.15 Other | | 0.01981 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8131.00 ave 8131 max 8131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558404.0 ave 558404 max 558404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558404 Ave neighs/atom = 139.60100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.659029210481, Press = 4.76177958322098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22738.944 -22738.944 -22911.471 -22911.471 333.76538 333.76538 60711.355 60711.355 -379.76217 -379.76217 13000 -22732.392 -22732.392 -22907.011 -22907.011 337.81262 337.81262 60758.533 60758.533 -1947.3756 -1947.3756 Loop time of 158.237 on 1 procs for 1000 steps with 4000 atoms Performance: 0.546 ns/day, 43.955 hours/ns, 6.320 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.76 | 157.76 | 157.76 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086792 | 0.086792 | 0.086792 | 0.0 | 0.05 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.35413 | 0.35413 | 0.35413 | 0.0 | 0.22 Other | | 0.03984 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8151.00 ave 8151 max 8151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558526.0 ave 558526 max 558526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558526 Ave neighs/atom = 139.63150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.780196745499, Press = -1.52451491991035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22732.392 -22732.392 -22907.011 -22907.011 337.81262 337.81262 60758.533 60758.533 -1947.3756 -1947.3756 14000 -22736.755 -22736.755 -22909.382 -22909.382 333.95995 333.95995 60678.921 60678.921 1273.6666 1273.6666 Loop time of 150.86 on 1 procs for 1000 steps with 4000 atoms Performance: 0.573 ns/day, 41.905 hours/ns, 6.629 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.37 | 150.37 | 150.37 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091395 | 0.091395 | 0.091395 | 0.0 | 0.06 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.31578 | 0.31578 | 0.31578 | 0.0 | 0.21 Other | | 0.08015 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8143.00 ave 8143 max 8143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558382.0 ave 558382 max 558382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558382 Ave neighs/atom = 139.59550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.952402599433, Press = -2.53412529031924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22736.755 -22736.755 -22909.382 -22909.382 333.95995 333.95995 60678.921 60678.921 1273.6666 1273.6666 15000 -22739.118 -22739.118 -22909.314 -22909.314 329.25715 329.25715 60729.235 60729.235 -1015.5837 -1015.5837 Loop time of 141.966 on 1 procs for 1000 steps with 4000 atoms Performance: 0.609 ns/day, 39.435 hours/ns, 7.044 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.55 | 141.55 | 141.55 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11031 | 0.11031 | 0.11031 | 0.0 | 0.08 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.2687 | 0.2687 | 0.2687 | 0.0 | 0.19 Other | | 0.03964 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8148.00 ave 8148 max 8148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558586.0 ave 558586 max 558586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558586 Ave neighs/atom = 139.64650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.886879996174, Press = 2.60989592521705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22739.118 -22739.118 -22909.314 -22909.314 329.25715 329.25715 60729.235 60729.235 -1015.5837 -1015.5837 16000 -22735.957 -22735.957 -22908.005 -22908.005 332.83878 332.83878 60731.438 60731.438 -933.83264 -933.83264 Loop time of 134.991 on 1 procs for 1000 steps with 4000 atoms Performance: 0.640 ns/day, 37.498 hours/ns, 7.408 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.6 | 134.6 | 134.6 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070189 | 0.070189 | 0.070189 | 0.0 | 0.05 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.28612 | 0.28612 | 0.28612 | 0.0 | 0.21 Other | | 0.0396 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8142.00 ave 8142 max 8142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558380.0 ave 558380 max 558380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558380 Ave neighs/atom = 139.59500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.840145758483, Press = -4.37350391222542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22735.957 -22735.957 -22908.005 -22908.005 332.83878 332.83878 60731.438 60731.438 -933.83264 -933.83264 17000 -22734.708 -22734.708 -22907.2 -22907.2 333.69698 333.69698 60688.152 60688.152 1275.996 1275.996 Loop time of 128.201 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.611 hours/ns, 7.800 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.89 | 127.89 | 127.89 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05012 | 0.05012 | 0.05012 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.2029 | 0.2029 | 0.2029 | 0.0 | 0.16 Other | | 0.06141 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8144.00 ave 8144 max 8144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558436.0 ave 558436 max 558436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558436 Ave neighs/atom = 139.60900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.710192635198, Press = -0.0411578098367887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22734.708 -22734.708 -22907.2 -22907.2 333.69698 333.69698 60688.152 60688.152 1275.996 1275.996 18000 -22733.998 -22733.998 -22907.083 -22907.083 334.84431 334.84431 60691.572 60691.572 1151.0905 1151.0905 Loop time of 121.537 on 1 procs for 1000 steps with 4000 atoms Performance: 0.711 ns/day, 33.760 hours/ns, 8.228 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.15 | 121.15 | 121.15 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060394 | 0.060394 | 0.060394 | 0.0 | 0.05 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.30697 | 0.30697 | 0.30697 | 0.0 | 0.25 Other | | 0.02006 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8142.00 ave 8142 max 8142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558372.0 ave 558372 max 558372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558372 Ave neighs/atom = 139.59300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.849966419597, Press = 0.514738859477468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22733.998 -22733.998 -22907.083 -22907.083 334.84431 334.84431 60691.572 60691.572 1151.0905 1151.0905 19000 -22736.187 -22736.187 -22909.814 -22909.814 335.89161 335.89161 60769.076 60769.076 -2801.8049 -2801.8049 Loop time of 112.875 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.354 hours/ns, 8.859 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.52 | 112.52 | 112.52 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096384 | 0.096384 | 0.096384 | 0.0 | 0.09 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.24215 | 0.24215 | 0.24215 | 0.0 | 0.21 Other | | 0.01985 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153.00 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558506.0 ave 558506 max 558506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558506 Ave neighs/atom = 139.62650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.864620630038, Press = -3.24721376172781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22736.187 -22736.187 -22909.814 -22909.814 335.89161 335.89161 60769.076 60769.076 -2801.8049 -2801.8049 20000 -22739.095 -22739.095 -22911.767 -22911.767 334.04703 334.04703 60626.662 60626.662 3590.7485 3590.7485 Loop time of 110.02 on 1 procs for 1000 steps with 4000 atoms Performance: 0.785 ns/day, 30.561 hours/ns, 9.089 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.65 | 109.65 | 109.65 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09096 | 0.09096 | 0.09096 | 0.0 | 0.08 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.2341 | 0.2341 | 0.2341 | 0.0 | 0.21 Other | | 0.0398 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8144.00 ave 8144 max 8144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558382.0 ave 558382 max 558382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558382 Ave neighs/atom = 139.59550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.815426008931, Press = -3.39686453645388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22739.095 -22739.095 -22911.767 -22911.767 334.04703 334.04703 60626.662 60626.662 3590.7485 3590.7485 21000 -22738.255 -22738.255 -22909.659 -22909.659 331.59385 331.59385 60647.4 60647.4 2860.693 2860.693 Loop time of 104.058 on 1 procs for 1000 steps with 4000 atoms Performance: 0.830 ns/day, 28.905 hours/ns, 9.610 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.79 | 103.79 | 103.79 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050003 | 0.050003 | 0.050003 | 0.0 | 0.05 Output | 5.16e-05 | 5.16e-05 | 5.16e-05 | 0.0 | 0.00 Modify | 0.18129 | 0.18129 | 0.18129 | 0.0 | 0.17 Other | | 0.03967 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166.00 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558636.0 ave 558636 max 558636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558636 Ave neighs/atom = 139.65900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.600116814245, Press = 2.80531219160257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22738.255 -22738.255 -22909.659 -22909.659 331.59385 331.59385 60647.4 60647.4 2860.693 2860.693 22000 -22739.523 -22739.523 -22911.191 -22911.191 332.10291 332.10291 60711.961 60711.961 -328.83806 -328.83806 Loop time of 111.451 on 1 procs for 1000 steps with 4000 atoms Performance: 0.775 ns/day, 30.959 hours/ns, 8.973 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.14 | 111.14 | 111.14 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070569 | 0.070569 | 0.070569 | 0.0 | 0.06 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.21866 | 0.21866 | 0.21866 | 0.0 | 0.20 Other | | 0.02307 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155.00 ave 8155 max 8155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558612.0 ave 558612 max 558612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558612 Ave neighs/atom = 139.65300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.572331175317, Press = 0.971856680698252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22739.523 -22739.523 -22911.191 -22911.191 332.10291 332.10291 60711.961 60711.961 -328.83806 -328.83806 23000 -22736.845 -22736.845 -22909.986 -22909.986 334.95314 334.95314 60711.157 60711.157 -190.41715 -190.41715 Loop time of 104.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.825 ns/day, 29.108 hours/ns, 9.543 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.54 | 104.54 | 104.54 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070704 | 0.070704 | 0.070704 | 0.0 | 0.07 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.16274 | 0.16274 | 0.16274 | 0.0 | 0.16 Other | | 0.01971 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8145.00 ave 8145 max 8145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558510.0 ave 558510 max 558510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558510 Ave neighs/atom = 139.62750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.48630424212, Press = -0.805928841537871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22736.845 -22736.845 -22909.986 -22909.986 334.95314 334.95314 60711.157 60711.157 -190.41715 -190.41715 24000 -22741.836 -22741.836 -22911.907 -22911.907 329.01347 329.01347 60728.531 60728.531 -1376.1501 -1376.1501 Loop time of 99.8171 on 1 procs for 1000 steps with 4000 atoms Performance: 0.866 ns/day, 27.727 hours/ns, 10.018 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.527 | 99.527 | 99.527 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070892 | 0.070892 | 0.070892 | 0.0 | 0.07 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.19914 | 0.19914 | 0.19914 | 0.0 | 0.20 Other | | 0.01987 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8150.00 ave 8150 max 8150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558452.0 ave 558452 max 558452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558452 Ave neighs/atom = 139.61300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.514947864472, Press = -2.5951103719184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22741.836 -22741.836 -22911.907 -22911.907 329.01347 329.01347 60728.531 60728.531 -1376.1501 -1376.1501 25000 -22733.939 -22733.939 -22906.776 -22906.776 334.36543 334.36543 60667.82 60667.82 2136.2431 2136.2431 Loop time of 98.9692 on 1 procs for 1000 steps with 4000 atoms Performance: 0.873 ns/day, 27.491 hours/ns, 10.104 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.689 | 98.689 | 98.689 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050061 | 0.050061 | 0.050061 | 0.0 | 0.05 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.21101 | 0.21101 | 0.21101 | 0.0 | 0.21 Other | | 0.01961 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8134.00 ave 8134 max 8134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558336.0 ave 558336 max 558336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558336 Ave neighs/atom = 139.58400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.472296004291, Press = -2.39438811776873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22733.939 -22733.939 -22906.776 -22906.776 334.36543 334.36543 60667.82 60667.82 2136.2431 2136.2431 26000 -22737.873 -22737.873 -22909.547 -22909.547 332.11447 332.11447 60704.769 60704.769 59.891227 59.891227 Loop time of 100.676 on 1 procs for 1000 steps with 4000 atoms Performance: 0.858 ns/day, 27.965 hours/ns, 9.933 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.38 | 100.38 | 100.38 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050639 | 0.050639 | 0.050639 | 0.0 | 0.05 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.20276 | 0.20276 | 0.20276 | 0.0 | 0.20 Other | | 0.03976 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8156.00 ave 8156 max 8156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558406.0 ave 558406 max 558406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558406 Ave neighs/atom = 139.60150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.518551773086, Press = 1.85622162960781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22737.873 -22737.873 -22909.547 -22909.547 332.11447 332.11447 60704.769 60704.769 59.891227 59.891227 27000 -22742.155 -22742.155 -22910.871 -22910.871 326.393 326.393 60728.843 60728.843 -1266.2561 -1266.2561 Loop time of 101.603 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.223 hours/ns, 9.842 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.21 | 101.21 | 101.21 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12045 | 0.12045 | 0.12045 | 0.0 | 0.12 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.20714 | 0.20714 | 0.20714 | 0.0 | 0.20 Other | | 0.06076 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8154.00 ave 8154 max 8154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558544.0 ave 558544 max 558544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558544 Ave neighs/atom = 139.63600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.553711818627, Press = -0.165049031446742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22742.155 -22742.155 -22910.871 -22910.871 326.393 326.393 60728.843 60728.843 -1266.2561 -1266.2561 28000 -22736.776 -22736.776 -22908.731 -22908.731 332.65816 332.65816 60722.203 60722.203 -619.01314 -619.01314 Loop time of 101.103 on 1 procs for 1000 steps with 4000 atoms Performance: 0.855 ns/day, 28.084 hours/ns, 9.891 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.77 | 100.77 | 100.77 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07032 | 0.07032 | 0.07032 | 0.0 | 0.07 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.22732 | 0.22732 | 0.22732 | 0.0 | 0.22 Other | | 0.03969 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161.00 ave 8161 max 8161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558380.0 ave 558380 max 558380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558380 Ave neighs/atom = 139.59500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.454624926788, Press = 0.384639376813863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22736.776 -22736.776 -22908.731 -22908.731 332.65816 332.65816 60722.203 60722.203 -619.01314 -619.01314 29000 -22735.324 -22735.324 -22908.035 -22908.035 334.12122 334.12122 60711.42 60711.42 72.632908 72.632908 Loop time of 104.024 on 1 procs for 1000 steps with 4000 atoms Performance: 0.831 ns/day, 28.896 hours/ns, 9.613 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.67 | 103.67 | 103.67 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07018 | 0.07018 | 0.07018 | 0.0 | 0.07 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.22258 | 0.22258 | 0.22258 | 0.0 | 0.21 Other | | 0.05957 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8144.00 ave 8144 max 8144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558428.0 ave 558428 max 558428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558428 Ave neighs/atom = 139.60700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.51911293645, Press = -1.34303403795223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22735.324 -22735.324 -22908.035 -22908.035 334.12122 334.12122 60711.42 60711.42 72.632908 72.632908 30000 -22738.188 -22738.188 -22910.455 -22910.455 333.26167 333.26167 60656.725 60656.725 2204.5293 2204.5293 Loop time of 100.429 on 1 procs for 1000 steps with 4000 atoms Performance: 0.860 ns/day, 27.897 hours/ns, 9.957 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.05 | 100.05 | 100.05 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090806 | 0.090806 | 0.090806 | 0.0 | 0.09 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.2422 | 0.2422 | 0.2422 | 0.0 | 0.24 Other | | 0.04109 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8152.00 ave 8152 max 8152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558370.0 ave 558370 max 558370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558370 Ave neighs/atom = 139.59250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.51470283337, Press = 1.26562826747004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22738.188 -22738.188 -22910.455 -22910.455 333.26167 333.26167 60656.725 60656.725 2204.5293 2204.5293 31000 -22742.182 -22742.182 -22909.083 -22909.083 322.88293 322.88293 60738.848 60738.848 -1516.6432 -1516.6432 Loop time of 103.562 on 1 procs for 1000 steps with 4000 atoms Performance: 0.834 ns/day, 28.767 hours/ns, 9.656 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.29 | 103.29 | 103.29 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052792 | 0.052792 | 0.052792 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.2013 | 0.2013 | 0.2013 | 0.0 | 0.19 Other | | 0.01963 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8156.00 ave 8156 max 8156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558454.0 ave 558454 max 558454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558454 Ave neighs/atom = 139.61350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.470377837394, Press = 1.53111016344587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22742.182 -22742.182 -22909.083 -22909.083 322.88293 322.88293 60738.848 60738.848 -1516.6432 -1516.6432 32000 -22729.641 -22729.641 -22905.505 -22905.505 340.22041 340.22041 60690.137 60690.137 1358.1459 1358.1459 Loop time of 103.676 on 1 procs for 1000 steps with 4000 atoms Performance: 0.833 ns/day, 28.799 hours/ns, 9.645 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.31 | 103.31 | 103.31 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060789 | 0.060789 | 0.060789 | 0.0 | 0.06 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.26384 | 0.26384 | 0.26384 | 0.0 | 0.25 Other | | 0.03968 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155.00 ave 8155 max 8155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558392.0 ave 558392 max 558392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558392 Ave neighs/atom = 139.59800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.500350689924, Press = 0.331829684485562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22729.641 -22729.641 -22905.505 -22905.505 340.22041 340.22041 60690.137 60690.137 1358.1459 1358.1459 33000 -22739.167 -22739.167 -22910.732 -22910.732 331.9035 331.9035 60728.497 60728.497 -1194.2911 -1194.2911 Loop time of 101.689 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.247 hours/ns, 9.834 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.39 | 101.39 | 101.39 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050271 | 0.050271 | 0.050271 | 0.0 | 0.05 Output | 5.73e-05 | 5.73e-05 | 5.73e-05 | 0.0 | 0.00 Modify | 0.22649 | 0.22649 | 0.22649 | 0.0 | 0.22 Other | | 0.01955 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8151.00 ave 8151 max 8151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558424.0 ave 558424 max 558424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558424 Ave neighs/atom = 139.60600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.530070962324, Press = 0.249915601726137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22739.167 -22739.167 -22910.732 -22910.732 331.9035 331.9035 60728.497 60728.497 -1194.2911 -1194.2911 34000 -22733.77 -22733.77 -22906.343 -22906.343 333.85499 333.85499 60731.02 60731.02 -763.87597 -763.87597 Loop time of 101.277 on 1 procs for 1000 steps with 4000 atoms Performance: 0.853 ns/day, 28.132 hours/ns, 9.874 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.98 | 100.98 | 100.98 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050257 | 0.050257 | 0.050257 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.20335 | 0.20335 | 0.20335 | 0.0 | 0.20 Other | | 0.03969 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8150.00 ave 8150 max 8150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558460.0 ave 558460 max 558460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558460 Ave neighs/atom = 139.61500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.574015481211, Press = -0.668687589318274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22733.77 -22733.77 -22906.343 -22906.343 333.85499 333.85499 60731.02 60731.02 -763.87597 -763.87597 35000 -22736.372 -22736.372 -22909.308 -22909.308 334.55549 334.55549 60687.791 60687.791 808.06167 808.06167 Loop time of 104.2 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.945 hours/ns, 9.597 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.87 | 103.87 | 103.87 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070792 | 0.070792 | 0.070792 | 0.0 | 0.07 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.22326 | 0.22326 | 0.22326 | 0.0 | 0.21 Other | | 0.04026 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8156.00 ave 8156 max 8156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558364.0 ave 558364 max 558364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558364 Ave neighs/atom = 139.59100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.595446364473, Press = -0.177909645047683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22736.372 -22736.372 -22909.308 -22909.308 334.55549 334.55549 60687.791 60687.791 808.06167 808.06167 36000 -22733.459 -22733.459 -22906.102 -22906.102 333.98854 333.98854 60735.444 60735.444 -923.38756 -923.38756 Loop time of 100.917 on 1 procs for 1000 steps with 4000 atoms Performance: 0.856 ns/day, 28.033 hours/ns, 9.909 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.6 | 100.6 | 100.6 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070221 | 0.070221 | 0.070221 | 0.0 | 0.07 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.22265 | 0.22265 | 0.22265 | 0.0 | 0.22 Other | | 0.0199 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8148.00 ave 8148 max 8148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558436.0 ave 558436 max 558436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558436 Ave neighs/atom = 139.60900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.591816213461, Press = 1.76446514478663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22733.459 -22733.459 -22906.102 -22906.102 333.98854 333.98854 60735.444 60735.444 -923.38756 -923.38756 37000 -22741.128 -22741.128 -22909.443 -22909.443 325.61684 325.61684 60733.599 60733.599 -1259.9305 -1259.9305 Loop time of 101.076 on 1 procs for 1000 steps with 4000 atoms Performance: 0.855 ns/day, 28.077 hours/ns, 9.894 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.81 | 100.81 | 100.81 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051013 | 0.051013 | 0.051013 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.19093 | 0.19093 | 0.19093 | 0.0 | 0.19 Other | | 0.01956 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8147.00 ave 8147 max 8147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558350.0 ave 558350 max 558350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558350 Ave neighs/atom = 139.58750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.601078151917, Press = -0.220421621656802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22741.128 -22741.128 -22909.443 -22909.443 325.61684 325.61684 60733.599 60733.599 -1259.9305 -1259.9305 38000 -22734.237 -22734.237 -22907.453 -22907.453 335.09796 335.09796 60721.902 60721.902 -360.3128 -360.3128 Loop time of 101.089 on 1 procs for 1000 steps with 4000 atoms Performance: 0.855 ns/day, 28.080 hours/ns, 9.892 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.86 | 100.86 | 100.86 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050141 | 0.050141 | 0.050141 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16198 | 0.16198 | 0.16198 | 0.0 | 0.16 Other | | 0.01962 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8132.00 ave 8132 max 8132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558482.0 ave 558482 max 558482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558482 Ave neighs/atom = 139.62050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.629563737208, Press = 0.138249543430454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22734.237 -22734.237 -22907.453 -22907.453 335.09796 335.09796 60721.902 60721.902 -360.3128 -360.3128 39000 -22741.22 -22741.22 -22912.52 -22912.52 331.39247 331.39247 60727.923 60727.923 -1433.5199 -1433.5199 Loop time of 94.8994 on 1 procs for 1000 steps with 4000 atoms Performance: 0.910 ns/day, 26.361 hours/ns, 10.537 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.604 | 94.604 | 94.604 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090328 | 0.090328 | 0.090328 | 0.0 | 0.10 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.18411 | 0.18411 | 0.18411 | 0.0 | 0.19 Other | | 0.02085 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8149.00 ave 8149 max 8149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558488.0 ave 558488 max 558488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558488 Ave neighs/atom = 139.62200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.606499885345, Press = -0.577077125919679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22741.22 -22741.22 -22912.52 -22912.52 331.39247 331.39247 60727.923 60727.923 -1433.5199 -1433.5199 40000 -22736.901 -22736.901 -22909.613 -22909.613 334.12406 334.12406 60681.173 60681.173 1174.3876 1174.3876 Loop time of 95.7609 on 1 procs for 1000 steps with 4000 atoms Performance: 0.902 ns/day, 26.600 hours/ns, 10.443 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.509 | 95.509 | 95.509 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050382 | 0.050382 | 0.050382 | 0.0 | 0.05 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.18179 | 0.18179 | 0.18179 | 0.0 | 0.19 Other | | 0.01947 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8137.00 ave 8137 max 8137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558482.0 ave 558482 max 558482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558482 Ave neighs/atom = 139.62050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.608461555427, Press = 0.441305399303816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22736.901 -22736.901 -22909.613 -22909.613 334.12406 334.12406 60681.173 60681.173 1174.3876 1174.3876 41000 -22739.587 -22739.587 -22907.041 -22907.041 323.9511 323.9511 60682.949 60682.949 1386.6303 1386.6303 Loop time of 94.8522 on 1 procs for 1000 steps with 4000 atoms Performance: 0.911 ns/day, 26.348 hours/ns, 10.543 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.561 | 94.561 | 94.561 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069828 | 0.069828 | 0.069828 | 0.0 | 0.07 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.20146 | 0.20146 | 0.20146 | 0.0 | 0.21 Other | | 0.01945 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8138.00 ave 8138 max 8138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558582.0 ave 558582 max 558582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558582 Ave neighs/atom = 139.64550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.533936553959, Press = 0.594513630904767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22739.587 -22739.587 -22907.041 -22907.041 323.9511 323.9511 60682.949 60682.949 1386.6303 1386.6303 42000 -22739.463 -22739.463 -22914.29 -22914.29 338.21451 338.21451 60720.305 60720.305 -1148.7607 -1148.7607 Loop time of 92.5334 on 1 procs for 1000 steps with 4000 atoms Performance: 0.934 ns/day, 25.704 hours/ns, 10.807 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.28 | 92.28 | 92.28 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050101 | 0.050101 | 0.050101 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.18316 | 0.18316 | 0.18316 | 0.0 | 0.20 Other | | 0.01984 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8145.00 ave 8145 max 8145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558540.0 ave 558540 max 558540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558540 Ave neighs/atom = 139.63500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.511516761689, Press = 0.311631069107045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22739.463 -22739.463 -22914.29 -22914.29 338.21451 338.21451 60720.305 60720.305 -1148.7607 -1148.7607 43000 -22731.547 -22731.547 -22908.385 -22908.385 342.1046 342.1046 60737.174 60737.174 -1085.4093 -1085.4093 Loop time of 93.4495 on 1 procs for 1000 steps with 4000 atoms Performance: 0.925 ns/day, 25.958 hours/ns, 10.701 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.215 | 93.215 | 93.215 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050481 | 0.050481 | 0.050481 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16389 | 0.16389 | 0.16389 | 0.0 | 0.18 Other | | 0.01972 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8143.00 ave 8143 max 8143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558506.0 ave 558506 max 558506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558506 Ave neighs/atom = 139.62650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.520741845802, Press = 0.0835969438860355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22731.547 -22731.547 -22908.385 -22908.385 342.1046 342.1046 60737.174 60737.174 -1085.4093 -1085.4093 44000 -22736.31 -22736.31 -22908.842 -22908.842 333.77454 333.77454 60752.517 60752.517 -2078.7131 -2078.7131 Loop time of 94.227 on 1 procs for 1000 steps with 4000 atoms Performance: 0.917 ns/day, 26.174 hours/ns, 10.613 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.969 | 93.969 | 93.969 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04985 | 0.04985 | 0.04985 | 0.0 | 0.05 Output | 6.56e-05 | 6.56e-05 | 6.56e-05 | 0.0 | 0.00 Modify | 0.18899 | 0.18899 | 0.18899 | 0.0 | 0.20 Other | | 0.01956 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8132.00 ave 8132 max 8132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558432.0 ave 558432 max 558432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558432 Ave neighs/atom = 139.60800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.548947072107, Press = -0.221122568414893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22736.31 -22736.31 -22908.842 -22908.842 333.77454 333.77454 60752.517 60752.517 -2078.7131 -2078.7131 45000 -22735.259 -22735.259 -22909.416 -22909.416 336.91872 336.91872 60717.393 60717.393 -397.81668 -397.81668 Loop time of 94.268 on 1 procs for 1000 steps with 4000 atoms Performance: 0.917 ns/day, 26.186 hours/ns, 10.608 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.022 | 94.022 | 94.022 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060457 | 0.060457 | 0.060457 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16557 | 0.16557 | 0.16557 | 0.0 | 0.18 Other | | 0.01958 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8115.00 ave 8115 max 8115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558338.0 ave 558338 max 558338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558338 Ave neighs/atom = 139.58450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.55128179414, Press = -0.995713302500622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22735.259 -22735.259 -22909.416 -22909.416 336.91872 336.91872 60717.393 60717.393 -397.81668 -397.81668 46000 -22735.748 -22735.748 -22911.542 -22911.542 340.08462 340.08462 60683.233 60683.233 875.38607 875.38607 Loop time of 92.6259 on 1 procs for 1000 steps with 4000 atoms Performance: 0.933 ns/day, 25.729 hours/ns, 10.796 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.39 | 92.39 | 92.39 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05053 | 0.05053 | 0.05053 | 0.0 | 0.05 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.16576 | 0.16576 | 0.16576 | 0.0 | 0.18 Other | | 0.01949 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155.00 ave 8155 max 8155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558426.0 ave 558426 max 558426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558426 Ave neighs/atom = 139.60650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.523518376699, Press = 0.443035430377652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22735.748 -22735.748 -22911.542 -22911.542 340.08462 340.08462 60683.233 60683.233 875.38607 875.38607 47000 -22736.971 -22736.971 -22910.263 -22910.263 335.24442 335.24442 60711.319 60711.319 -254.21062 -254.21062 Loop time of 93.3729 on 1 procs for 1000 steps with 4000 atoms Performance: 0.925 ns/day, 25.937 hours/ns, 10.710 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.142 | 93.142 | 93.142 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049889 | 0.049889 | 0.049889 | 0.0 | 0.05 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.16107 | 0.16107 | 0.16107 | 0.0 | 0.17 Other | | 0.01963 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8127.00 ave 8127 max 8127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558584.0 ave 558584 max 558584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558584 Ave neighs/atom = 139.64600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.468197381564, Press = -0.0826828273375324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22736.971 -22736.971 -22910.263 -22910.263 335.24442 335.24442 60711.319 60711.319 -254.21062 -254.21062 48000 -22739.703 -22739.703 -22908.752 -22908.752 327.03684 327.03684 60707.766 60707.766 41.932061 41.932061 Loop time of 95.9311 on 1 procs for 1000 steps with 4000 atoms Performance: 0.901 ns/day, 26.648 hours/ns, 10.424 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.677 | 95.677 | 95.677 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050287 | 0.050287 | 0.050287 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16418 | 0.16418 | 0.16418 | 0.0 | 0.17 Other | | 0.03962 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153.00 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558426.0 ave 558426 max 558426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558426 Ave neighs/atom = 139.60650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.461566739363, Press = -0.112081373294383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22739.703 -22739.703 -22908.752 -22908.752 327.03684 327.03684 60707.766 60707.766 41.932061 41.932061 49000 -22738.126 -22738.126 -22909.429 -22909.429 331.39728 331.39728 60705.235 60705.235 44.511688 44.511688 Loop time of 94.2523 on 1 procs for 1000 steps with 4000 atoms Performance: 0.917 ns/day, 26.181 hours/ns, 10.610 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.981 | 93.981 | 93.981 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069958 | 0.069958 | 0.069958 | 0.0 | 0.07 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.18156 | 0.18156 | 0.18156 | 0.0 | 0.19 Other | | 0.01963 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8152.00 ave 8152 max 8152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558542.0 ave 558542 max 558542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558542 Ave neighs/atom = 139.63550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.462719347354, Press = -0.566224520869856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22738.126 -22738.126 -22909.429 -22909.429 331.39728 331.39728 60705.235 60705.235 44.511688 44.511688 50000 -22733.61 -22733.61 -22906.813 -22906.813 335.07141 335.07141 60758.692 60758.692 -1984.9937 -1984.9937 Loop time of 85.8108 on 1 procs for 1000 steps with 4000 atoms Performance: 1.007 ns/day, 23.836 hours/ns, 11.654 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.559 | 85.559 | 85.559 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050004 | 0.050004 | 0.050004 | 0.0 | 0.06 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.16216 | 0.16216 | 0.16216 | 0.0 | 0.19 Other | | 0.03963 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164.00 ave 8164 max 8164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558442.0 ave 558442 max 558442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558442 Ave neighs/atom = 139.61050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.456232157032, Press = -0.919689357282256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -22733.61 -22733.61 -22906.813 -22906.813 335.07141 335.07141 60758.692 60758.692 -1984.9937 -1984.9937 51000 -22739.637 -22739.637 -22908.273 -22908.273 326.2377 326.2377 60674.816 60674.816 1653.9154 1653.9154 Loop time of 79.4352 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.065 hours/ns, 12.589 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.205 | 79.205 | 79.205 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049547 | 0.049547 | 0.049547 | 0.0 | 0.06 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16094 | 0.16094 | 0.16094 | 0.0 | 0.20 Other | | 0.01966 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8108.00 ave 8108 max 8108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558338.0 ave 558338 max 558338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558338 Ave neighs/atom = 139.58450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.478633843948, Press = -0.0651955907253111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -22739.637 -22739.637 -22908.273 -22908.273 326.2377 326.2377 60674.816 60674.816 1653.9154 1653.9154 52000 -22738.614 -22738.614 -22908.189 -22908.189 328.05302 328.05302 60731.61 60731.61 -1093.8877 -1093.8877 Loop time of 79.529 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.091 hours/ns, 12.574 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.298 | 79.298 | 79.298 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049908 | 0.049908 | 0.049908 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16107 | 0.16107 | 0.16107 | 0.0 | 0.20 Other | | 0.0196 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153.00 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558506.0 ave 558506 max 558506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558506 Ave neighs/atom = 139.62650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.473752709044, Press = 0.467479598595573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -22738.614 -22738.614 -22908.189 -22908.189 328.05302 328.05302 60731.61 60731.61 -1093.8877 -1093.8877 53000 -22731.855 -22731.855 -22906.203 -22906.203 337.28968 337.28968 60719.084 60719.084 -48.00879 -48.00879 Loop time of 79.6768 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.132 hours/ns, 12.551 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.446 | 79.446 | 79.446 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049862 | 0.049862 | 0.049862 | 0.0 | 0.06 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.16122 | 0.16122 | 0.16122 | 0.0 | 0.20 Other | | 0.01969 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8140.00 ave 8140 max 8140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558418.0 ave 558418 max 558418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558418 Ave neighs/atom = 139.60450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.449066668207, Press = -0.471528712069005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -22731.855 -22731.855 -22906.203 -22906.203 337.28968 337.28968 60719.084 60719.084 -48.00879 -48.00879 54000 -22738.39 -22738.39 -22909.861 -22909.861 331.72184 331.72184 60672.87 60672.87 1526.9678 1526.9678 Loop time of 79.7282 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.147 hours/ns, 12.543 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.496 | 79.496 | 79.496 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049735 | 0.049735 | 0.049735 | 0.0 | 0.06 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16298 | 0.16298 | 0.16298 | 0.0 | 0.20 Other | | 0.01955 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8135.00 ave 8135 max 8135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558444.0 ave 558444 max 558444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558444 Ave neighs/atom = 139.61100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.424036878742, Press = -0.297800567260302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -22738.39 -22738.39 -22909.861 -22909.861 331.72184 331.72184 60672.87 60672.87 1526.9678 1526.9678 55000 -22733.897 -22733.897 -22907.931 -22907.931 336.68229 336.68229 60732.743 60732.743 -1016.1011 -1016.1011 Loop time of 79.8531 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.181 hours/ns, 12.523 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.623 | 79.623 | 79.623 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049666 | 0.049666 | 0.049666 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16116 | 0.16116 | 0.16116 | 0.0 | 0.20 Other | | 0.01965 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8137.00 ave 8137 max 8137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558506.0 ave 558506 max 558506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558506 Ave neighs/atom = 139.62650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.398622427129, Press = -0.12077683499546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -22733.897 -22733.897 -22907.931 -22907.931 336.68229 336.68229 60732.743 60732.743 -1016.1011 -1016.1011 56000 -22734.086 -22734.086 -22908.429 -22908.429 337.27774 337.27774 60702.741 60702.741 394.13513 394.13513 Loop time of 79.9107 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.197 hours/ns, 12.514 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.676 | 79.676 | 79.676 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049854 | 0.049854 | 0.049854 | 0.0 | 0.06 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.16479 | 0.16479 | 0.16479 | 0.0 | 0.21 Other | | 0.01975 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8146.00 ave 8146 max 8146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558364.0 ave 558364 max 558364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558364 Ave neighs/atom = 139.59100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.37697778537, Press = -0.59321521468784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -22734.086 -22734.086 -22908.429 -22908.429 337.27774 337.27774 60702.741 60702.741 394.13513 394.13513 57000 -22738.548 -22738.548 -22911.04 -22911.04 333.69765 333.69765 60746.647 60746.647 -2106.4457 -2106.4457 Loop time of 80.4804 on 1 procs for 1000 steps with 4000 atoms Performance: 1.074 ns/day, 22.356 hours/ns, 12.425 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.248 | 80.248 | 80.248 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049886 | 0.049886 | 0.049886 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16254 | 0.16254 | 0.16254 | 0.0 | 0.20 Other | | 0.01966 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8143.00 ave 8143 max 8143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558460.0 ave 558460 max 558460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558460 Ave neighs/atom = 139.61500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.392218680247, Press = 0.0909656821692009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -22738.548 -22738.548 -22911.04 -22911.04 333.69765 333.69765 60746.647 60746.647 -2106.4457 -2106.4457 58000 -22731.935 -22731.935 -22906.384 -22906.384 337.48242 337.48242 60690.799 60690.799 1124.9832 1124.9832 Loop time of 80.3098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.076 ns/day, 22.308 hours/ns, 12.452 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.078 | 80.078 | 80.078 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049805 | 0.049805 | 0.049805 | 0.0 | 0.06 Output | 4.88e-05 | 4.88e-05 | 4.88e-05 | 0.0 | 0.00 Modify | 0.16187 | 0.16187 | 0.16187 | 0.0 | 0.20 Other | | 0.01977 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8138.00 ave 8138 max 8138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558402.0 ave 558402 max 558402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558402 Ave neighs/atom = 139.60050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.407692210926, Press = -0.593956884784881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -22731.935 -22731.935 -22906.384 -22906.384 337.48242 337.48242 60690.799 60690.799 1124.9832 1124.9832 59000 -22739.399 -22739.399 -22912.398 -22912.398 334.67872 334.67872 60724.755 60724.755 -1264.0264 -1264.0264 Loop time of 79.9934 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.220 hours/ns, 12.501 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.763 | 79.763 | 79.763 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049943 | 0.049943 | 0.049943 | 0.0 | 0.06 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.16125 | 0.16125 | 0.16125 | 0.0 | 0.20 Other | | 0.01965 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8146.00 ave 8146 max 8146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558402.0 ave 558402 max 558402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558402 Ave neighs/atom = 139.60050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.42875609852, Press = 0.442196004591874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -22739.399 -22739.399 -22912.398 -22912.398 334.67872 334.67872 60724.755 60724.755 -1264.0264 -1264.0264 60000 -22736.922 -22736.922 -22908.038 -22908.038 331.0349 331.0349 60735.355 60735.355 -1222.6128 -1222.6128 Loop time of 79.7293 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.147 hours/ns, 12.542 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.498 | 79.498 | 79.498 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049851 | 0.049851 | 0.049851 | 0.0 | 0.06 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16176 | 0.16176 | 0.16176 | 0.0 | 0.20 Other | | 0.01957 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8140.00 ave 8140 max 8140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558474.0 ave 558474 max 558474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558474 Ave neighs/atom = 139.61850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.429922822813, Press = -0.414284895908586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -22736.922 -22736.922 -22908.038 -22908.038 331.0349 331.0349 60735.355 60735.355 -1222.6128 -1222.6128 61000 -22732.603 -22732.603 -22908.812 -22908.812 340.88814 340.88814 60719.055 60719.055 -331.5526 -331.5526 Loop time of 79.6833 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.134 hours/ns, 12.550 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.45 | 79.45 | 79.45 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051592 | 0.051592 | 0.051592 | 0.0 | 0.06 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.16182 | 0.16182 | 0.16182 | 0.0 | 0.20 Other | | 0.01971 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8156.00 ave 8156 max 8156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558352.0 ave 558352 max 558352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558352 Ave neighs/atom = 139.58800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.424281598537, Press = -0.694537233568195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -22732.603 -22732.603 -22908.812 -22908.812 340.88814 340.88814 60719.055 60719.055 -331.5526 -331.5526 62000 -22741.534 -22741.534 -22912.2 -22912.2 330.16564 330.16564 60717.274 60717.274 -859.1818 -859.1818 Loop time of 80.0127 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.226 hours/ns, 12.498 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.78 | 79.78 | 79.78 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050462 | 0.050462 | 0.050462 | 0.0 | 0.06 Output | 5.24e-05 | 5.24e-05 | 5.24e-05 | 0.0 | 0.00 Modify | 0.16252 | 0.16252 | 0.16252 | 0.0 | 0.20 Other | | 0.01959 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8165.00 ave 8165 max 8165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558418.0 ave 558418 max 558418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558418 Ave neighs/atom = 139.60450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.400149885851, Press = -0.652461230538298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -22741.534 -22741.534 -22912.2 -22912.2 330.16564 330.16564 60717.274 60717.274 -859.1818 -859.1818 63000 -22734.801 -22734.801 -22910.322 -22910.322 339.55749 339.55749 60652.673 60652.673 2499.4979 2499.4979 Loop time of 78.8781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.095 ns/day, 21.911 hours/ns, 12.678 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.649 | 78.649 | 78.649 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04947 | 0.04947 | 0.04947 | 0.0 | 0.06 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.15994 | 0.15994 | 0.15994 | 0.0 | 0.20 Other | | 0.01937 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161.00 ave 8161 max 8161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558540.0 ave 558540 max 558540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558540 Ave neighs/atom = 139.63500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.379299095797, Press = -0.146514820739114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -22734.801 -22734.801 -22910.322 -22910.322 339.55749 339.55749 60652.673 60652.673 2499.4979 2499.4979 64000 -22740.43 -22740.43 -22911.368 -22911.368 330.68947 330.68947 60705.678 60705.678 -313.06148 -313.06148 Loop time of 79.5318 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.092 hours/ns, 12.574 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.299 | 79.299 | 79.299 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050191 | 0.050191 | 0.050191 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16269 | 0.16269 | 0.16269 | 0.0 | 0.20 Other | | 0.01952 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153.00 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558656.0 ave 558656 max 558656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558656 Ave neighs/atom = 139.66400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.346524326129, Press = 0.703677745950804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -22740.43 -22740.43 -22911.368 -22911.368 330.68947 330.68947 60705.678 60705.678 -313.06148 -313.06148 65000 -22735.545 -22735.545 -22907.382 -22907.382 332.4303 332.4303 60750.456 60750.456 -1750.6889 -1750.6889 Loop time of 79.5432 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.095 hours/ns, 12.572 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.313 | 79.313 | 79.313 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049782 | 0.049782 | 0.049782 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16064 | 0.16064 | 0.16064 | 0.0 | 0.20 Other | | 0.01945 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162.00 ave 8162 max 8162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558522.0 ave 558522 max 558522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558522 Ave neighs/atom = 139.63050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.310544510762, Press = -0.475942942603723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -22735.545 -22735.545 -22907.382 -22907.382 332.4303 332.4303 60750.456 60750.456 -1750.6889 -1750.6889 66000 -22738.485 -22738.485 -22912.489 -22912.489 336.62231 336.62231 60677.364 60677.364 1076.2515 1076.2515 Loop time of 79.5766 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.105 hours/ns, 12.567 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.346 | 79.346 | 79.346 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049661 | 0.049661 | 0.049661 | 0.0 | 0.06 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16169 | 0.16169 | 0.16169 | 0.0 | 0.20 Other | | 0.01962 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153.00 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558384.0 ave 558384 max 558384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558384 Ave neighs/atom = 139.59600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.312510746449, Press = -0.481458169096021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -22738.485 -22738.485 -22912.489 -22912.489 336.62231 336.62231 60677.364 60677.364 1076.2515 1076.2515 67000 -22733.389 -22733.389 -22907.955 -22907.955 337.7092 337.7092 60707.114 60707.114 316.95685 316.95685 Loop time of 79.3503 on 1 procs for 1000 steps with 4000 atoms Performance: 1.089 ns/day, 22.042 hours/ns, 12.602 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.12 | 79.12 | 79.12 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049892 | 0.049892 | 0.049892 | 0.0 | 0.06 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.16119 | 0.16119 | 0.16119 | 0.0 | 0.20 Other | | 0.01949 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8159.00 ave 8159 max 8159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558514.0 ave 558514 max 558514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558514 Ave neighs/atom = 139.62850 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 60708.8609846557 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0