# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.520000003278256*${_u_distance} variable latticeconst_converted equal 3.520000003278256*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52000000327826 Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200000 35.200000 35.200000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_Wagner_2007_Ni__MO_444394830472_000 pair_coeff * * Ni #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.2081218568 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2081218568/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2081218568/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2081218568/(1*1*${_u_distance}) variable V0_metal equal 43614.2081218568/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2081218568*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2081218568 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17648.467 -17648.467 -17800 -17800 293.15 293.15 43614.208 43614.208 3711.034 3711.034 1000 -17485.853 -17485.853 -17638.34 -17638.34 294.99658 294.99658 43916.26 43916.26 2607.2445 2607.2445 Loop time of 48.5381 on 1 procs for 1000 steps with 4000 atoms Performance: 1.780 ns/day, 13.483 hours/ns, 20.602 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.277 | 48.277 | 48.277 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059232 | 0.059232 | 0.059232 | 0.0 | 0.12 Output | 4.21e-05 | 4.21e-05 | 4.21e-05 | 0.0 | 0.00 Modify | 0.18209 | 0.18209 | 0.18209 | 0.0 | 0.38 Other | | 0.01924 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17485.853 -17485.853 -17638.34 -17638.34 294.99658 294.99658 43916.26 43916.26 2607.2445 2607.2445 2000 -17491.43 -17491.43 -17642.065 -17642.065 291.41371 291.41371 43945.206 43945.206 1060.2476 1060.2476 Loop time of 52.5694 on 1 procs for 1000 steps with 4000 atoms Performance: 1.644 ns/day, 14.603 hours/ns, 19.022 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.326 | 52.326 | 52.326 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042014 | 0.042014 | 0.042014 | 0.0 | 0.08 Output | 4.86e-05 | 4.86e-05 | 4.86e-05 | 0.0 | 0.00 Modify | 0.18185 | 0.18185 | 0.18185 | 0.0 | 0.35 Other | | 0.01919 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314950.0 ave 314950 max 314950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314950 Ave neighs/atom = 78.737500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17491.43 -17491.43 -17642.065 -17642.065 291.41371 291.41371 43945.206 43945.206 1060.2476 1060.2476 3000 -17494.778 -17494.778 -17645.929 -17645.929 292.41065 292.41065 43953.73 43953.73 545.40377 545.40377 Loop time of 52.7031 on 1 procs for 1000 steps with 4000 atoms Performance: 1.639 ns/day, 14.640 hours/ns, 18.974 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.455 | 52.455 | 52.455 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045656 | 0.045656 | 0.045656 | 0.0 | 0.09 Output | 4.94e-05 | 4.94e-05 | 4.94e-05 | 0.0 | 0.00 Modify | 0.16308 | 0.16308 | 0.16308 | 0.0 | 0.31 Other | | 0.03954 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314790.0 ave 314790 max 314790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314790 Ave neighs/atom = 78.697500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17494.778 -17494.778 -17645.929 -17645.929 292.41065 292.41065 43953.73 43953.73 545.40377 545.40377 4000 -17487.856 -17487.856 -17642.602 -17642.602 299.36639 299.36639 43958.466 43958.466 643.31933 643.31933 Loop time of 52.0636 on 1 procs for 1000 steps with 4000 atoms Performance: 1.660 ns/day, 14.462 hours/ns, 19.207 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.802 | 51.802 | 51.802 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040468 | 0.040468 | 0.040468 | 0.0 | 0.08 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.20126 | 0.20126 | 0.20126 | 0.0 | 0.39 Other | | 0.01951 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314570.0 ave 314570 max 314570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314570 Ave neighs/atom = 78.642500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17487.856 -17487.856 -17642.602 -17642.602 299.36639 299.36639 43958.466 43958.466 643.31933 643.31933 5000 -17495.89 -17495.89 -17645.141 -17645.141 288.73628 288.73628 43938.559 43938.559 1126.2138 1126.2138 Loop time of 53.4568 on 1 procs for 1000 steps with 4000 atoms Performance: 1.616 ns/day, 14.849 hours/ns, 18.707 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.195 | 53.195 | 53.195 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039813 | 0.039813 | 0.039813 | 0.0 | 0.07 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.20172 | 0.20172 | 0.20172 | 0.0 | 0.38 Other | | 0.01982 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314766.0 ave 314766 max 314766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314766 Ave neighs/atom = 78.691500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 289.995443849493, Press = 136.614235907509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17495.89 -17495.89 -17645.141 -17645.141 288.73628 288.73628 43938.559 43938.559 1126.2138 1126.2138 6000 -17492.172 -17492.172 -17642.526 -17642.526 290.87064 290.87064 43905.894 43905.894 2556.0707 2556.0707 Loop time of 51.8437 on 1 procs for 1000 steps with 4000 atoms Performance: 1.667 ns/day, 14.401 hours/ns, 19.289 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.594 | 51.594 | 51.594 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040025 | 0.040025 | 0.040025 | 0.0 | 0.08 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.18953 | 0.18953 | 0.18953 | 0.0 | 0.37 Other | | 0.01986 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314884.0 ave 314884 max 314884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314884 Ave neighs/atom = 78.721000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.338185220631, Press = 12.6144376750555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17492.172 -17492.172 -17642.526 -17642.526 290.87064 290.87064 43905.894 43905.894 2556.0707 2556.0707 7000 -17489.256 -17489.256 -17639.829 -17639.829 291.29474 291.29474 43920.393 43920.393 2130.4303 2130.4303 Loop time of 52.5374 on 1 procs for 1000 steps with 4000 atoms Performance: 1.645 ns/day, 14.594 hours/ns, 19.034 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.286 | 52.286 | 52.286 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043488 | 0.043488 | 0.043488 | 0.0 | 0.08 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.18797 | 0.18797 | 0.18797 | 0.0 | 0.36 Other | | 0.02008 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314950.0 ave 314950 max 314950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314950 Ave neighs/atom = 78.737500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.959546424275, Press = 13.2841128853948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17489.256 -17489.256 -17639.829 -17639.829 291.29474 291.29474 43920.393 43920.393 2130.4303 2130.4303 8000 -17494.671 -17494.671 -17645.035 -17645.035 290.88971 290.88971 43937.508 43937.508 1105.5953 1105.5953 Loop time of 53.7398 on 1 procs for 1000 steps with 4000 atoms Performance: 1.608 ns/day, 14.928 hours/ns, 18.608 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.445 | 53.445 | 53.445 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039442 | 0.039442 | 0.039442 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.23556 | 0.23556 | 0.23556 | 0.0 | 0.44 Other | | 0.01928 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315054.0 ave 315054 max 315054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315054 Ave neighs/atom = 78.763500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.023088690857, Press = 6.17445461538777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17494.671 -17494.671 -17645.035 -17645.035 290.88971 290.88971 43937.508 43937.508 1105.5953 1105.5953 9000 -17491.71 -17491.71 -17644.188 -17644.188 294.97872 294.97872 43955.66 43955.66 612.11128 612.11128 Loop time of 50.07 on 1 procs for 1000 steps with 4000 atoms Performance: 1.726 ns/day, 13.908 hours/ns, 19.972 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.817 | 49.817 | 49.817 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040442 | 0.040442 | 0.040442 | 0.0 | 0.08 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.19317 | 0.19317 | 0.19317 | 0.0 | 0.39 Other | | 0.01927 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314852.0 ave 314852 max 314852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314852 Ave neighs/atom = 78.713000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.890294658827, Press = 0.928354403579451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17491.71 -17491.71 -17644.188 -17644.188 294.97872 294.97872 43955.66 43955.66 612.11128 612.11128 10000 -17497.665 -17497.665 -17648.085 -17648.085 290.99708 290.99708 43946.526 43946.526 647.76008 647.76008 Loop time of 47.6489 on 1 procs for 1000 steps with 4000 atoms Performance: 1.813 ns/day, 13.236 hours/ns, 20.987 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.419 | 47.419 | 47.419 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039405 | 0.039405 | 0.039405 | 0.0 | 0.08 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.17162 | 0.17162 | 0.17162 | 0.0 | 0.36 Other | | 0.01924 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314796.0 ave 314796 max 314796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314796 Ave neighs/atom = 78.699000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.771140503459, Press = 0.360011489334379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17497.665 -17497.665 -17648.085 -17648.085 290.99708 290.99708 43946.526 43946.526 647.76008 647.76008 11000 -17490.946 -17490.946 -17643.234 -17643.234 294.61195 294.61195 43952.674 43952.674 788.46143 788.46143 Loop time of 48.1523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.794 ns/day, 13.376 hours/ns, 20.767 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.924 | 47.924 | 47.924 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039769 | 0.039769 | 0.039769 | 0.0 | 0.08 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16901 | 0.16901 | 0.16901 | 0.0 | 0.35 Other | | 0.01936 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314790.0 ave 314790 max 314790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314790 Ave neighs/atom = 78.697500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.60789088524, Press = 1.68385830971314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17490.946 -17490.946 -17643.234 -17643.234 294.61195 294.61195 43952.674 43952.674 788.46143 788.46143 12000 -17493.107 -17493.107 -17644.904 -17644.904 293.66086 293.66086 43950.392 43950.392 774.34373 774.34373 Loop time of 49.3318 on 1 procs for 1000 steps with 4000 atoms Performance: 1.751 ns/day, 13.703 hours/ns, 20.271 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.064 | 49.064 | 49.064 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039287 | 0.039287 | 0.039287 | 0.0 | 0.08 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.20854 | 0.20854 | 0.20854 | 0.0 | 0.42 Other | | 0.01946 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314916.0 ave 314916 max 314916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314916 Ave neighs/atom = 78.729000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.653189107909, Press = 2.9533339168252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17493.107 -17493.107 -17644.904 -17644.904 293.66086 293.66086 43950.392 43950.392 774.34373 774.34373 13000 -17493.564 -17493.564 -17644.528 -17644.528 292.05146 292.05146 43956.805 43956.805 498.80009 498.80009 Loop time of 47.1896 on 1 procs for 1000 steps with 4000 atoms Performance: 1.831 ns/day, 13.108 hours/ns, 21.191 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.957 | 46.957 | 46.957 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03994 | 0.03994 | 0.03994 | 0.0 | 0.08 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.17324 | 0.17324 | 0.17324 | 0.0 | 0.37 Other | | 0.01954 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314788.0 ave 314788 max 314788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314788 Ave neighs/atom = 78.697000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.901943739498, Press = 5.68943319211656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17493.564 -17493.564 -17644.528 -17644.528 292.05146 292.05146 43956.805 43956.805 498.80009 498.80009 14000 -17489.194 -17489.194 -17642.234 -17642.234 296.06764 296.06764 43967.537 43967.537 257.49905 257.49905 Loop time of 48.4808 on 1 procs for 1000 steps with 4000 atoms Performance: 1.782 ns/day, 13.467 hours/ns, 20.627 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.196 | 48.196 | 48.196 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0489 | 0.0489 | 0.0489 | 0.0 | 0.10 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.17521 | 0.17521 | 0.17521 | 0.0 | 0.36 Other | | 0.06084 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314850.0 ave 314850 max 314850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314850 Ave neighs/atom = 78.712500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.077095893822, Press = 6.61360273330566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17489.194 -17489.194 -17642.234 -17642.234 296.06764 296.06764 43967.537 43967.537 257.49905 257.49905 15000 -17493.29 -17493.29 -17644.588 -17644.588 292.69631 292.69631 43974.225 43974.225 -165.31081 -165.31081 Loop time of 47.9895 on 1 procs for 1000 steps with 4000 atoms Performance: 1.800 ns/day, 13.330 hours/ns, 20.838 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.753 | 47.753 | 47.753 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039857 | 0.039857 | 0.039857 | 0.0 | 0.08 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.17725 | 0.17725 | 0.17725 | 0.0 | 0.37 Other | | 0.01939 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314718.0 ave 314718 max 314718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314718 Ave neighs/atom = 78.679500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.017794964066, Press = 7.24740371378933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17493.29 -17493.29 -17644.588 -17644.588 292.69631 292.69631 43974.225 43974.225 -165.31081 -165.31081 16000 -17493.518 -17493.518 -17642.314 -17642.314 287.85487 287.85487 43980.124 43980.124 -475.85688 -475.85688 Loop time of 47.524 on 1 procs for 1000 steps with 4000 atoms Performance: 1.818 ns/day, 13.201 hours/ns, 21.042 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.267 | 47.267 | 47.267 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040003 | 0.040003 | 0.040003 | 0.0 | 0.08 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.19706 | 0.19706 | 0.19706 | 0.0 | 0.41 Other | | 0.01944 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314716.0 ave 314716 max 314716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314716 Ave neighs/atom = 78.679000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.913340888912, Press = 5.09126306437576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17493.518 -17493.518 -17642.314 -17642.314 287.85487 287.85487 43980.124 43980.124 -475.85688 -475.85688 17000 -17490.229 -17490.229 -17642.024 -17642.024 293.65846 293.65846 43984.099 43984.099 -463.53657 -463.53657 Loop time of 48.9604 on 1 procs for 1000 steps with 4000 atoms Performance: 1.765 ns/day, 13.600 hours/ns, 20.425 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.688 | 48.688 | 48.688 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040253 | 0.040253 | 0.040253 | 0.0 | 0.08 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.21294 | 0.21294 | 0.21294 | 0.0 | 0.43 Other | | 0.0195 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314784.0 ave 314784 max 314784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314784 Ave neighs/atom = 78.696000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.831797920592, Press = 2.50747949192728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17490.229 -17490.229 -17642.024 -17642.024 293.65846 293.65846 43984.099 43984.099 -463.53657 -463.53657 18000 -17496.397 -17496.397 -17644.583 -17644.583 286.67698 286.67698 43981.423 43981.423 -585.18706 -585.18706 Loop time of 47.8496 on 1 procs for 1000 steps with 4000 atoms Performance: 1.806 ns/day, 13.292 hours/ns, 20.899 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.614 | 47.614 | 47.614 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039663 | 0.039663 | 0.039663 | 0.0 | 0.08 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.17666 | 0.17666 | 0.17666 | 0.0 | 0.37 Other | | 0.01927 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314710.0 ave 314710 max 314710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314710 Ave neighs/atom = 78.677500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.739432995544, Press = 1.29685464856811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17496.397 -17496.397 -17644.583 -17644.583 286.67698 286.67698 43981.423 43981.423 -585.18706 -585.18706 19000 -17492.56 -17492.56 -17645.897 -17645.897 296.64024 296.64024 43979.339 43979.339 -541.49656 -541.49656 Loop time of 47.0613 on 1 procs for 1000 steps with 4000 atoms Performance: 1.836 ns/day, 13.073 hours/ns, 21.249 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.809 | 46.809 | 46.809 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039777 | 0.039777 | 0.039777 | 0.0 | 0.08 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.19347 | 0.19347 | 0.19347 | 0.0 | 0.41 Other | | 0.01939 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314716.0 ave 314716 max 314716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314716 Ave neighs/atom = 78.679000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.719446022755, Press = 0.000333491191102533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17492.56 -17492.56 -17645.897 -17645.897 296.64024 296.64024 43979.339 43979.339 -541.49656 -541.49656 20000 -17491.968 -17491.968 -17644.734 -17644.734 295.53499 295.53499 43996.132 43996.132 -1079.4211 -1079.4211 Loop time of 48.6869 on 1 procs for 1000 steps with 4000 atoms Performance: 1.775 ns/day, 13.524 hours/ns, 20.539 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.397 | 48.397 | 48.397 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060335 | 0.060335 | 0.060335 | 0.0 | 0.12 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.20957 | 0.20957 | 0.20957 | 0.0 | 0.43 Other | | 0.0199 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314746.0 ave 314746 max 314746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314746 Ave neighs/atom = 78.686500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.633870210359, Press = 0.157190022752945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17491.968 -17491.968 -17644.734 -17644.734 295.53499 295.53499 43996.132 43996.132 -1079.4211 -1079.4211 21000 -17493.769 -17493.769 -17644.319 -17644.319 291.24953 291.24953 44016.995 44016.995 -1980.8119 -1980.8119 Loop time of 48.6656 on 1 procs for 1000 steps with 4000 atoms Performance: 1.775 ns/day, 13.518 hours/ns, 20.548 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.411 | 48.411 | 48.411 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040429 | 0.040429 | 0.040429 | 0.0 | 0.08 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.19502 | 0.19502 | 0.19502 | 0.0 | 0.40 Other | | 0.01952 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314664.0 ave 314664 max 314664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314664 Ave neighs/atom = 78.666000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.650669568287, Press = 0.347804432124753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17493.769 -17493.769 -17644.319 -17644.319 291.24953 291.24953 44016.995 44016.995 -1980.8119 -1980.8119 22000 -17489.632 -17489.632 -17643.69 -17643.69 298.03563 298.03563 44017.467 44017.467 -1839.08 -1839.08 Loop time of 48.6387 on 1 procs for 1000 steps with 4000 atoms Performance: 1.776 ns/day, 13.511 hours/ns, 20.560 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.403 | 48.403 | 48.403 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045115 | 0.045115 | 0.045115 | 0.0 | 0.09 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.1708 | 0.1708 | 0.1708 | 0.0 | 0.35 Other | | 0.01943 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314646.0 ave 314646 max 314646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314646 Ave neighs/atom = 78.661500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.710300767605, Press = -0.352527732546005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17489.632 -17489.632 -17643.69 -17643.69 298.03563 298.03563 44017.467 44017.467 -1839.08 -1839.08 23000 -17494.328 -17494.328 -17642.441 -17642.441 286.53526 286.53526 44014.191 44014.191 -1728.0096 -1728.0096 Loop time of 47.7033 on 1 procs for 1000 steps with 4000 atoms Performance: 1.811 ns/day, 13.251 hours/ns, 20.963 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.427 | 47.427 | 47.427 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047238 | 0.047238 | 0.047238 | 0.0 | 0.10 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.20912 | 0.20912 | 0.20912 | 0.0 | 0.44 Other | | 0.01955 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314650.0 ave 314650 max 314650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314650 Ave neighs/atom = 78.662500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.782192241131, Press = -0.799502494136211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17494.328 -17494.328 -17642.441 -17642.441 286.53526 286.53526 44014.191 44014.191 -1728.0096 -1728.0096 24000 -17496.21 -17496.21 -17645.975 -17645.975 289.72997 289.72997 44031.631 44031.631 -2549.8422 -2549.8422 Loop time of 46.848 on 1 procs for 1000 steps with 4000 atoms Performance: 1.844 ns/day, 13.013 hours/ns, 21.346 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.599 | 46.599 | 46.599 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039425 | 0.039425 | 0.039425 | 0.0 | 0.08 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.19043 | 0.19043 | 0.19043 | 0.0 | 0.41 Other | | 0.01945 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314740.0 ave 314740 max 314740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314740 Ave neighs/atom = 78.685000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.76641252838, Press = -1.43063079390352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17496.21 -17496.21 -17645.975 -17645.975 289.72997 289.72997 44031.631 44031.631 -2549.8422 -2549.8422 25000 -17491.045 -17491.045 -17642.322 -17642.322 292.65452 292.65452 44044.622 44044.622 -2958.2135 -2958.2135 Loop time of 47.2753 on 1 procs for 1000 steps with 4000 atoms Performance: 1.828 ns/day, 13.132 hours/ns, 21.153 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.048 | 47.048 | 47.048 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039214 | 0.039214 | 0.039214 | 0.0 | 0.08 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16823 | 0.16823 | 0.16823 | 0.0 | 0.36 Other | | 0.01946 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314476.0 ave 314476 max 314476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314476 Ave neighs/atom = 78.619000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.687656654059, Press = -2.18803992129981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17491.045 -17491.045 -17642.322 -17642.322 292.65452 292.65452 44044.622 44044.622 -2958.2135 -2958.2135 26000 -17493.249 -17493.249 -17645.781 -17645.781 295.0828 295.0828 44005.119 44005.119 -1380.0737 -1380.0737 Loop time of 47.2163 on 1 procs for 1000 steps with 4000 atoms Performance: 1.830 ns/day, 13.116 hours/ns, 21.179 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.944 | 46.944 | 46.944 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039169 | 0.039169 | 0.039169 | 0.0 | 0.08 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.21245 | 0.21245 | 0.21245 | 0.0 | 0.45 Other | | 0.02018 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314550.0 ave 314550 max 314550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314550 Ave neighs/atom = 78.637500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.647960691203, Press = -0.850041371840367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17493.249 -17493.249 -17645.781 -17645.781 295.0828 295.0828 44005.119 44005.119 -1380.0737 -1380.0737 27000 -17489.774 -17489.774 -17643.039 -17643.039 296.50138 296.50138 43993.5 43993.5 -813.24491 -813.24491 Loop time of 46.4299 on 1 procs for 1000 steps with 4000 atoms Performance: 1.861 ns/day, 12.897 hours/ns, 21.538 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.177 | 46.177 | 46.177 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039437 | 0.039437 | 0.039437 | 0.0 | 0.08 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.18783 | 0.18783 | 0.18783 | 0.0 | 0.40 Other | | 0.02584 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314522.0 ave 314522 max 314522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314522 Ave neighs/atom = 78.630500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.688346363637, Press = -0.600565593761516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17489.774 -17489.774 -17643.039 -17643.039 296.50138 296.50138 43993.5 43993.5 -813.24491 -813.24491 28000 -17498.12 -17498.12 -17645.311 -17645.311 284.75069 284.75069 43988.958 43988.958 -924.42917 -924.42917 Loop time of 45.8635 on 1 procs for 1000 steps with 4000 atoms Performance: 1.884 ns/day, 12.740 hours/ns, 21.804 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.611 | 45.611 | 45.611 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039453 | 0.039453 | 0.039453 | 0.0 | 0.09 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.19397 | 0.19397 | 0.19397 | 0.0 | 0.42 Other | | 0.01934 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314696.0 ave 314696 max 314696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314696 Ave neighs/atom = 78.674000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.673725671676, Press = -0.638534722366638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17498.12 -17498.12 -17645.311 -17645.311 284.75069 284.75069 43988.958 43988.958 -924.42917 -924.42917 29000 -17490.556 -17490.556 -17642.31 -17642.31 293.57864 293.57864 44014.111 44014.111 -1608.233 -1608.233 Loop time of 45.2683 on 1 procs for 1000 steps with 4000 atoms Performance: 1.909 ns/day, 12.575 hours/ns, 22.090 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.009 | 45.009 | 45.009 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045895 | 0.045895 | 0.045895 | 0.0 | 0.10 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.19391 | 0.19391 | 0.19391 | 0.0 | 0.43 Other | | 0.01948 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314698.0 ave 314698 max 314698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314698 Ave neighs/atom = 78.674500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.634195041238, Press = -0.828557796548479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17490.556 -17490.556 -17642.31 -17642.31 293.57864 293.57864 44014.111 44014.111 -1608.233 -1608.233 30000 -17493.594 -17493.594 -17643.833 -17643.833 290.6472 290.6472 44043.419 44043.419 -3000.7995 -3000.7995 Loop time of 45.2953 on 1 procs for 1000 steps with 4000 atoms Performance: 1.907 ns/day, 12.582 hours/ns, 22.077 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.047 | 45.047 | 45.047 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039515 | 0.039515 | 0.039515 | 0.0 | 0.09 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.18258 | 0.18258 | 0.18258 | 0.0 | 0.40 Other | | 0.02571 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314664.0 ave 314664 max 314664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314664 Ave neighs/atom = 78.666000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.64457123414, Press = -1.54023772414558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17493.594 -17493.594 -17643.833 -17643.833 290.6472 290.6472 44043.419 44043.419 -3000.7995 -3000.7995 31000 -17491.704 -17491.704 -17644.909 -17644.909 296.38509 296.38509 44031.97 44031.97 -2488.8711 -2488.8711 Loop time of 44.6088 on 1 procs for 1000 steps with 4000 atoms Performance: 1.937 ns/day, 12.391 hours/ns, 22.417 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.379 | 44.379 | 44.379 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042608 | 0.042608 | 0.042608 | 0.0 | 0.10 Output | 4.01e-05 | 4.01e-05 | 4.01e-05 | 0.0 | 0.00 Modify | 0.16837 | 0.16837 | 0.16837 | 0.0 | 0.38 Other | | 0.01925 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314514.0 ave 314514 max 314514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314514 Ave neighs/atom = 78.628500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.736909171865, Press = -1.54105999076848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17491.704 -17491.704 -17644.909 -17644.909 296.38509 296.38509 44031.97 44031.97 -2488.8711 -2488.8711 32000 -17489.698 -17489.698 -17643.735 -17643.735 297.99487 297.99487 44012.806 44012.806 -1594.0613 -1594.0613 Loop time of 46.8422 on 1 procs for 1000 steps with 4000 atoms Performance: 1.844 ns/day, 13.012 hours/ns, 21.348 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.61 | 46.61 | 46.61 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039449 | 0.039449 | 0.039449 | 0.0 | 0.08 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.17341 | 0.17341 | 0.17341 | 0.0 | 0.37 Other | | 0.01946 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314594.0 ave 314594 max 314594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314594 Ave neighs/atom = 78.648500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.743573422693, Press = -0.958415102375814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17489.698 -17489.698 -17643.735 -17643.735 297.99487 297.99487 44012.806 44012.806 -1594.0613 -1594.0613 33000 -17494.207 -17494.207 -17644.454 -17644.454 290.66329 290.66329 43991.431 43991.431 -818.68583 -818.68583 Loop time of 45.893 on 1 procs for 1000 steps with 4000 atoms Performance: 1.883 ns/day, 12.748 hours/ns, 21.790 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.645 | 45.645 | 45.645 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060662 | 0.060662 | 0.060662 | 0.0 | 0.13 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.16757 | 0.16757 | 0.16757 | 0.0 | 0.37 Other | | 0.01992 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314586.0 ave 314586 max 314586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314586 Ave neighs/atom = 78.646500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.776736370134, Press = -0.751701686031067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17494.207 -17494.207 -17644.454 -17644.454 290.66329 290.66329 43991.431 43991.431 -818.68583 -818.68583 34000 -17491.239 -17491.239 -17647.629 -17647.629 302.54682 302.54682 43981.945 43981.945 -561.5156 -561.5156 Loop time of 46.1401 on 1 procs for 1000 steps with 4000 atoms Performance: 1.873 ns/day, 12.817 hours/ns, 21.673 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.903 | 45.903 | 45.903 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041191 | 0.041191 | 0.041191 | 0.0 | 0.09 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.17689 | 0.17689 | 0.17689 | 0.0 | 0.38 Other | | 0.0193 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314620.0 ave 314620 max 314620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314620 Ave neighs/atom = 78.655000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.777695859231, Press = -0.662993102178601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17491.239 -17491.239 -17647.629 -17647.629 302.54682 302.54682 43981.945 43981.945 -561.5156 -561.5156 35000 -17494.837 -17494.837 -17645.042 -17645.042 290.58283 290.58283 43980.35 43980.35 -427.55365 -427.55365 Loop time of 45.8447 on 1 procs for 1000 steps with 4000 atoms Performance: 1.885 ns/day, 12.735 hours/ns, 21.813 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.618 | 45.618 | 45.618 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039612 | 0.039612 | 0.039612 | 0.0 | 0.09 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.16705 | 0.16705 | 0.16705 | 0.0 | 0.36 Other | | 0.01955 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314756.0 ave 314756 max 314756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314756 Ave neighs/atom = 78.689000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.789222693811, Press = -1.77650053889565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17494.837 -17494.837 -17645.042 -17645.042 290.58283 290.58283 43980.35 43980.35 -427.55365 -427.55365 36000 -17488.556 -17488.556 -17643.088 -17643.088 298.95379 298.95379 43988.899 43988.899 -706.58514 -706.58514 Loop time of 46.0818 on 1 procs for 1000 steps with 4000 atoms Performance: 1.875 ns/day, 12.800 hours/ns, 21.701 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.849 | 45.849 | 45.849 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042492 | 0.042492 | 0.042492 | 0.0 | 0.09 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.17062 | 0.17062 | 0.17062 | 0.0 | 0.37 Other | | 0.0192 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314638.0 ave 314638 max 314638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314638 Ave neighs/atom = 78.659500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.844996496356, Press = -2.66836283278529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17488.556 -17488.556 -17643.088 -17643.088 298.95379 298.95379 43988.899 43988.899 -706.58514 -706.58514 37000 -17494.021 -17494.021 -17644.875 -17644.875 291.83783 291.83783 43967.785 43967.785 33.805695 33.805695 Loop time of 45.6753 on 1 procs for 1000 steps with 4000 atoms Performance: 1.892 ns/day, 12.688 hours/ns, 21.894 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.429 | 45.429 | 45.429 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059474 | 0.059474 | 0.059474 | 0.0 | 0.13 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.16751 | 0.16751 | 0.16751 | 0.0 | 0.37 Other | | 0.01929 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314690.0 ave 314690 max 314690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314690 Ave neighs/atom = 78.672500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.864370724557, Press = -1.5492774878169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17494.021 -17494.021 -17644.875 -17644.875 291.83783 291.83783 43967.785 43967.785 33.805695 33.805695 38000 -17496.729 -17496.729 -17645.988 -17645.988 288.75044 288.75044 43966.196 43966.196 -28.525412 -28.525412 Loop time of 44.8837 on 1 procs for 1000 steps with 4000 atoms Performance: 1.925 ns/day, 12.468 hours/ns, 22.280 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.657 | 44.657 | 44.657 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039632 | 0.039632 | 0.039632 | 0.0 | 0.09 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.16747 | 0.16747 | 0.16747 | 0.0 | 0.37 Other | | 0.01958 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314648.0 ave 314648 max 314648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314648 Ave neighs/atom = 78.662000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.875520324809, Press = -0.759023994099863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17496.729 -17496.729 -17645.988 -17645.988 288.75044 288.75044 43966.196 43966.196 -28.525412 -28.525412 39000 -17489.781 -17489.781 -17643.71 -17643.71 297.78751 297.78751 43965.062 43965.062 182.75282 182.75282 Loop time of 44.5555 on 1 procs for 1000 steps with 4000 atoms Performance: 1.939 ns/day, 12.377 hours/ns, 22.444 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.331 | 44.331 | 44.331 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039621 | 0.039621 | 0.039621 | 0.0 | 0.09 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.16565 | 0.16565 | 0.16565 | 0.0 | 0.37 Other | | 0.01929 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314756.0 ave 314756 max 314756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314756 Ave neighs/atom = 78.689000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.825014836715, Press = -0.831451311852453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17489.781 -17489.781 -17643.71 -17643.71 297.78751 297.78751 43965.062 43965.062 182.75282 182.75282 40000 -17493.813 -17493.813 -17645.09 -17645.09 292.65565 292.65565 43945.337 43945.337 1016.075 1016.075 Loop time of 46.341 on 1 procs for 1000 steps with 4000 atoms Performance: 1.864 ns/day, 12.873 hours/ns, 21.579 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.112 | 46.112 | 46.112 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039557 | 0.039557 | 0.039557 | 0.0 | 0.09 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.17033 | 0.17033 | 0.17033 | 0.0 | 0.37 Other | | 0.01943 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314818.0 ave 314818 max 314818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314818 Ave neighs/atom = 78.704500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.824056533752, Press = -0.861017290330172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17493.813 -17493.813 -17645.09 -17645.09 292.65565 292.65565 43945.337 43945.337 1016.075 1016.075 41000 -17492.517 -17492.517 -17646.006 -17646.006 296.9342 296.9342 43929.051 43929.051 1661.6588 1661.6588 Loop time of 46.8296 on 1 procs for 1000 steps with 4000 atoms Performance: 1.845 ns/day, 13.008 hours/ns, 21.354 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.601 | 46.601 | 46.601 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039552 | 0.039552 | 0.039552 | 0.0 | 0.08 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.16952 | 0.16952 | 0.16952 | 0.0 | 0.36 Other | | 0.01954 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314772.0 ave 314772 max 314772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314772 Ave neighs/atom = 78.693000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.829406312648, Press = -1.21655078920342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17492.517 -17492.517 -17646.006 -17646.006 296.9342 296.9342 43929.051 43929.051 1661.6588 1661.6588 42000 -17491.587 -17491.587 -17643.294 -17643.294 293.4876 293.4876 43894.898 43894.898 3042.0187 3042.0187 Loop time of 46.2629 on 1 procs for 1000 steps with 4000 atoms Performance: 1.868 ns/day, 12.851 hours/ns, 21.616 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.037 | 46.037 | 46.037 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039244 | 0.039244 | 0.039244 | 0.0 | 0.08 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.1675 | 0.1675 | 0.1675 | 0.0 | 0.36 Other | | 0.01921 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314806.0 ave 314806 max 314806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314806 Ave neighs/atom = 78.701500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.849983348354, Press = -1.51406630459922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17491.587 -17491.587 -17643.294 -17643.294 293.4876 293.4876 43894.898 43894.898 3042.0187 3042.0187 43000 -17496.374 -17496.374 -17645.251 -17645.251 288.01352 288.01352 43943.098 43943.098 1075.0168 1075.0168 Loop time of 46.2521 on 1 procs for 1000 steps with 4000 atoms Performance: 1.868 ns/day, 12.848 hours/ns, 21.621 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.994 | 45.994 | 45.994 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069418 | 0.069418 | 0.069418 | 0.0 | 0.15 Output | 5.2e-05 | 5.2e-05 | 5.2e-05 | 0.0 | 0.00 Modify | 0.16949 | 0.16949 | 0.16949 | 0.0 | 0.37 Other | | 0.01935 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314990.0 ave 314990 max 314990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314990 Ave neighs/atom = 78.747500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.892964623952, Press = -0.307753921729474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17496.374 -17496.374 -17645.251 -17645.251 288.01352 288.01352 43943.098 43943.098 1075.0168 1075.0168 44000 -17490.373 -17490.373 -17643.677 -17643.677 296.57652 296.57652 43939.127 43939.127 1477.2588 1477.2588 Loop time of 45.8687 on 1 procs for 1000 steps with 4000 atoms Performance: 1.884 ns/day, 12.741 hours/ns, 21.801 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.642 | 45.642 | 45.642 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039206 | 0.039206 | 0.039206 | 0.0 | 0.09 Output | 7.69e-05 | 7.69e-05 | 7.69e-05 | 0.0 | 0.00 Modify | 0.16831 | 0.16831 | 0.16831 | 0.0 | 0.37 Other | | 0.01944 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314718.0 ave 314718 max 314718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314718 Ave neighs/atom = 78.679500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.851051268293, Press = 0.15752848102339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17490.373 -17490.373 -17643.677 -17643.677 296.57652 296.57652 43939.127 43939.127 1477.2588 1477.2588 45000 -17498.589 -17498.589 -17646.612 -17646.612 286.36102 286.36102 43930.999 43930.999 1355.8856 1355.8856 Loop time of 45.515 on 1 procs for 1000 steps with 4000 atoms Performance: 1.898 ns/day, 12.643 hours/ns, 21.971 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.288 | 45.288 | 45.288 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03984 | 0.03984 | 0.03984 | 0.0 | 0.09 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16737 | 0.16737 | 0.16737 | 0.0 | 0.37 Other | | 0.01951 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314848.0 ave 314848 max 314848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314848 Ave neighs/atom = 78.712000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.830994396949, Press = 0.425097474859075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17498.589 -17498.589 -17646.612 -17646.612 286.36102 286.36102 43930.999 43930.999 1355.8856 1355.8856 46000 -17491.233 -17491.233 -17644.736 -17644.736 296.96193 296.96193 43930.44 43930.44 1575.8402 1575.8402 Loop time of 43.7798 on 1 procs for 1000 steps with 4000 atoms Performance: 1.974 ns/day, 12.161 hours/ns, 22.842 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.549 | 43.549 | 43.549 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042487 | 0.042487 | 0.042487 | 0.0 | 0.10 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.16951 | 0.16951 | 0.16951 | 0.0 | 0.39 Other | | 0.01927 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314720.0 ave 314720 max 314720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314720 Ave neighs/atom = 78.680000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.818461484744, Press = 0.534271293728552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17491.233 -17491.233 -17644.736 -17644.736 296.96193 296.96193 43930.44 43930.44 1575.8402 1575.8402 47000 -17487.996 -17487.996 -17641.113 -17641.113 296.21526 296.21526 43897.799 43897.799 3089.2427 3089.2427 Loop time of 42.2527 on 1 procs for 1000 steps with 4000 atoms Performance: 2.045 ns/day, 11.737 hours/ns, 23.667 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.034 | 42.034 | 42.034 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038085 | 0.038085 | 0.038085 | 0.0 | 0.09 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.16179 | 0.16179 | 0.16179 | 0.0 | 0.38 Other | | 0.01874 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314916.0 ave 314916 max 314916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314916 Ave neighs/atom = 78.729000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.823418475993, Press = 1.23490948591687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17487.996 -17487.996 -17641.113 -17641.113 296.21526 296.21526 43897.799 43897.799 3089.2427 3089.2427 48000 -17493.097 -17493.097 -17645.674 -17645.674 295.17036 295.17036 43924.723 43924.723 1632.8914 1632.8914 Loop time of 42.1357 on 1 procs for 1000 steps with 4000 atoms Performance: 2.051 ns/day, 11.704 hours/ns, 23.733 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.916 | 41.916 | 41.916 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038159 | 0.038159 | 0.038159 | 0.0 | 0.09 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.16305 | 0.16305 | 0.16305 | 0.0 | 0.39 Other | | 0.01876 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314978.0 ave 314978 max 314978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314978 Ave neighs/atom = 78.744500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.862697235268, Press = 0.930688730656747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17493.097 -17493.097 -17645.674 -17645.674 295.17036 295.17036 43924.723 43924.723 1632.8914 1632.8914 49000 -17498.672 -17498.672 -17646.786 -17646.786 286.53655 286.53655 43938.918 43938.918 1044.8818 1044.8818 Loop time of 42.1805 on 1 procs for 1000 steps with 4000 atoms Performance: 2.048 ns/day, 11.717 hours/ns, 23.708 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.96 | 41.96 | 41.96 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038226 | 0.038226 | 0.038226 | 0.0 | 0.09 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.16344 | 0.16344 | 0.16344 | 0.0 | 0.39 Other | | 0.01862 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314690.0 ave 314690 max 314690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314690 Ave neighs/atom = 78.672500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.87213570242, Press = 0.506519885764992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17498.672 -17498.672 -17646.786 -17646.786 286.53655 286.53655 43938.918 43938.918 1044.8818 1044.8818 50000 -17491.75 -17491.75 -17642.315 -17642.315 291.27846 291.27846 43954.05 43954.05 664.93641 664.93641 Loop time of 42.2787 on 1 procs for 1000 steps with 4000 atoms Performance: 2.044 ns/day, 11.744 hours/ns, 23.653 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.058 | 42.058 | 42.058 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038408 | 0.038408 | 0.038408 | 0.0 | 0.09 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.16382 | 0.16382 | 0.16382 | 0.0 | 0.39 Other | | 0.01882 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314738.0 ave 314738 max 314738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314738 Ave neighs/atom = 78.684500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.845248966612, Press = 0.661836958651983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17491.75 -17491.75 -17642.315 -17642.315 291.27846 291.27846 43954.05 43954.05 664.93641 664.93641 51000 -17487.413 -17487.413 -17642.101 -17642.101 299.25385 299.25385 43970.594 43970.594 155.91452 155.91452 Loop time of 41.7943 on 1 procs for 1000 steps with 4000 atoms Performance: 2.067 ns/day, 11.610 hours/ns, 23.927 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.576 | 41.576 | 41.576 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037949 | 0.037949 | 0.037949 | 0.0 | 0.09 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.16164 | 0.16164 | 0.16164 | 0.0 | 0.39 Other | | 0.01879 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314926.0 ave 314926 max 314926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314926 Ave neighs/atom = 78.731500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.832769027847, Press = 0.895595580459074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17487.413 -17487.413 -17642.101 -17642.101 299.25385 299.25385 43970.594 43970.594 155.91452 155.91452 52000 -17492.65 -17492.65 -17643.45 -17643.45 291.73252 291.73252 43957.924 43957.924 639.51292 639.51292 Loop time of 42.5369 on 1 procs for 1000 steps with 4000 atoms Performance: 2.031 ns/day, 11.816 hours/ns, 23.509 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.315 | 42.315 | 42.315 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038542 | 0.038542 | 0.038542 | 0.0 | 0.09 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.16465 | 0.16465 | 0.16465 | 0.0 | 0.39 Other | | 0.01904 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314744.0 ave 314744 max 314744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314744 Ave neighs/atom = 78.686000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.876231170605, Press = 1.62396579089477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17492.65 -17492.65 -17643.45 -17643.45 291.73252 291.73252 43957.924 43957.924 639.51292 639.51292 53000 -17486.783 -17486.783 -17639.347 -17639.347 295.14607 295.14607 43977.565 43977.565 8.8412175 8.8412175 Loop time of 42.8316 on 1 procs for 1000 steps with 4000 atoms Performance: 2.017 ns/day, 11.898 hours/ns, 23.347 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.609 | 42.609 | 42.609 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038638 | 0.038638 | 0.038638 | 0.0 | 0.09 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.16547 | 0.16547 | 0.16547 | 0.0 | 0.39 Other | | 0.01898 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314764.0 ave 314764 max 314764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314764 Ave neighs/atom = 78.691000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.90625191576, Press = 1.4708487232561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17486.783 -17486.783 -17639.347 -17639.347 295.14607 295.14607 43977.565 43977.565 8.8412175 8.8412175 54000 -17493.051 -17493.051 -17644.683 -17644.683 293.34221 293.34221 43981.608 43981.608 -635.20384 -635.20384 Loop time of 42.4004 on 1 procs for 1000 steps with 4000 atoms Performance: 2.038 ns/day, 11.778 hours/ns, 23.585 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.179 | 42.179 | 42.179 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03865 | 0.03865 | 0.03865 | 0.0 | 0.09 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.1636 | 0.1636 | 0.1636 | 0.0 | 0.39 Other | | 0.01874 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314806.0 ave 314806 max 314806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314806 Ave neighs/atom = 78.701500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.924704409947, Press = 1.086198180186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17493.051 -17493.051 -17644.683 -17644.683 293.34221 293.34221 43981.608 43981.608 -635.20384 -635.20384 55000 -17490.991 -17490.991 -17642.626 -17642.626 293.34872 293.34872 43991.848 43991.848 -749.89729 -749.89729 Loop time of 42.524 on 1 procs for 1000 steps with 4000 atoms Performance: 2.032 ns/day, 11.812 hours/ns, 23.516 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.303 | 42.303 | 42.303 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03803 | 0.03803 | 0.03803 | 0.0 | 0.09 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.1639 | 0.1639 | 0.1639 | 0.0 | 0.39 Other | | 0.01879 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314640.0 ave 314640 max 314640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314640 Ave neighs/atom = 78.660000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.92456925153, Press = 1.00203429892122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17490.991 -17490.991 -17642.626 -17642.626 293.34872 293.34872 43991.848 43991.848 -749.89729 -749.89729 56000 -17496.685 -17496.685 -17643.386 -17643.386 283.80248 283.80248 43983.459 43983.459 -557.22169 -557.22169 Loop time of 42.7589 on 1 procs for 1000 steps with 4000 atoms Performance: 2.021 ns/day, 11.877 hours/ns, 23.387 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.536 | 42.536 | 42.536 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038705 | 0.038705 | 0.038705 | 0.0 | 0.09 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.16497 | 0.16497 | 0.16497 | 0.0 | 0.39 Other | | 0.01914 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314616.0 ave 314616 max 314616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314616 Ave neighs/atom = 78.654000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.892847620376, Press = 0.800894202601028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17496.685 -17496.685 -17643.386 -17643.386 283.80248 283.80248 43983.459 43983.459 -557.22169 -557.22169 57000 -17494.359 -17494.359 -17645.554 -17645.554 292.49733 292.49733 43980.448 43980.448 -441.57235 -441.57235 Loop time of 42.9233 on 1 procs for 1000 steps with 4000 atoms Performance: 2.013 ns/day, 11.923 hours/ns, 23.297 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.7 | 42.7 | 42.7 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038964 | 0.038964 | 0.038964 | 0.0 | 0.09 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.16565 | 0.16565 | 0.16565 | 0.0 | 0.39 Other | | 0.01912 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314676.0 ave 314676 max 314676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314676 Ave neighs/atom = 78.669000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.901487039699, Press = 0.593658592895155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17494.359 -17494.359 -17645.554 -17645.554 292.49733 292.49733 43980.448 43980.448 -441.57235 -441.57235 58000 -17492.547 -17492.547 -17644.343 -17644.343 293.65929 293.65929 43977.617 43977.617 -271.90854 -271.90854 Loop time of 42.6755 on 1 procs for 1000 steps with 4000 atoms Performance: 2.025 ns/day, 11.854 hours/ns, 23.433 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.454 | 42.454 | 42.454 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038596 | 0.038596 | 0.038596 | 0.0 | 0.09 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.16425 | 0.16425 | 0.16425 | 0.0 | 0.38 Other | | 0.01899 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314602.0 ave 314602 max 314602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314602 Ave neighs/atom = 78.650500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.920096061478, Press = 0.407151746992396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17492.547 -17492.547 -17644.343 -17644.343 293.65929 293.65929 43977.617 43977.617 -271.90854 -271.90854 59000 -17491.717 -17491.717 -17642.508 -17642.508 291.71451 291.71451 43983.427 43983.427 -500.36633 -500.36633 Loop time of 42.7796 on 1 procs for 1000 steps with 4000 atoms Performance: 2.020 ns/day, 11.883 hours/ns, 23.376 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.558 | 42.558 | 42.558 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038423 | 0.038423 | 0.038423 | 0.0 | 0.09 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.16442 | 0.16442 | 0.16442 | 0.0 | 0.38 Other | | 0.01897 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314594.0 ave 314594 max 314594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314594 Ave neighs/atom = 78.648500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.965689123945, Press = 0.348292928024695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17491.717 -17491.717 -17642.508 -17642.508 291.71451 291.71451 43983.427 43983.427 -500.36633 -500.36633 60000 -17489.009 -17489.009 -17643.855 -17643.855 299.55891 299.55891 43991.457 43991.457 -815.71799 -815.71799 Loop time of 42.2507 on 1 procs for 1000 steps with 4000 atoms Performance: 2.045 ns/day, 11.736 hours/ns, 23.668 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.03 | 42.03 | 42.03 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038376 | 0.038376 | 0.038376 | 0.0 | 0.09 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16263 | 0.16263 | 0.16263 | 0.0 | 0.38 Other | | 0.01993 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314734.0 ave 314734 max 314734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314734 Ave neighs/atom = 78.683500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.969299746938, Press = 0.403367698558753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17489.009 -17489.009 -17643.855 -17643.855 299.55891 299.55891 43991.457 43991.457 -815.71799 -815.71799 61000 -17492.67 -17492.67 -17645.747 -17645.747 296.13754 296.13754 44018.854 44018.854 -2016.0062 -2016.0062 Loop time of 42.3488 on 1 procs for 1000 steps with 4000 atoms Performance: 2.040 ns/day, 11.764 hours/ns, 23.613 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.128 | 42.128 | 42.128 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038003 | 0.038003 | 0.038003 | 0.0 | 0.09 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.16393 | 0.16393 | 0.16393 | 0.0 | 0.39 Other | | 0.01899 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314518.0 ave 314518 max 314518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314518 Ave neighs/atom = 78.629500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.962303767926, Press = 0.458712204125984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17492.67 -17492.67 -17645.747 -17645.747 296.13754 296.13754 44018.854 44018.854 -2016.0062 -2016.0062 62000 -17491.204 -17491.204 -17643.222 -17643.222 294.08783 294.08783 44030.321 44030.321 -2376.6717 -2376.6717 Loop time of 42.5576 on 1 procs for 1000 steps with 4000 atoms Performance: 2.030 ns/day, 11.822 hours/ns, 23.498 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.336 | 42.336 | 42.336 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038599 | 0.038599 | 0.038599 | 0.0 | 0.09 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16343 | 0.16343 | 0.16343 | 0.0 | 0.38 Other | | 0.01908 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314550.0 ave 314550 max 314550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314550 Ave neighs/atom = 78.637500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.969706160773, Press = 0.330075550071135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17491.204 -17491.204 -17643.222 -17643.222 294.08783 294.08783 44030.321 44030.321 -2376.6717 -2376.6717 63000 -17490.067 -17490.067 -17642.05 -17642.05 294.02183 294.02183 44013.93 44013.93 -1569.1152 -1569.1152 Loop time of 42.6778 on 1 procs for 1000 steps with 4000 atoms Performance: 2.024 ns/day, 11.855 hours/ns, 23.431 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.456 | 42.456 | 42.456 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038671 | 0.038671 | 0.038671 | 0.0 | 0.09 Output | 6.07e-05 | 6.07e-05 | 6.07e-05 | 0.0 | 0.00 Modify | 0.16374 | 0.16374 | 0.16374 | 0.0 | 0.38 Other | | 0.01904 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314460.0 ave 314460 max 314460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314460 Ave neighs/atom = 78.615000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 43970.3414734668 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0