# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.170121654868126*${_u_distance} variable latticeconst_converted equal 3.170121654868126*1 lattice bcc ${latticeconst_converted} lattice bcc 3.17012165486813 Lattice spacing in x,y,z = 3.17012 3.17012 3.17012 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.7012 31.7012 31.7012) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000313997 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style kim SNAP_ZuoChenLi_2019quadratic_Mo__MO_692442138123_000 pair_coeff * * Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31858.680633562 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31858.680633562/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31858.680633562/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31858.680633562/(1*1*${_u_distance}) variable V0_metal equal 31858.680633562/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31858.680633562*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31858.680633562 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -21617.354 -21617.354 -21703.437 -21703.437 333.15 333.15 31858.681 31858.681 2886.1053 2886.1053 1000 -21530.875 -21530.875 -21618.503 -21618.503 339.13057 339.13057 32033.335 32033.335 2606.9931 2606.9931 Loop time of 500.653 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 139.070 hours/ns, 1.997 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 500.46 | 500.46 | 500.46 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064437 | 0.064437 | 0.064437 | 0.0 | 0.01 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12101 | 0.12101 | 0.12101 | 0.0 | 0.02 Other | | 0.0113 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -21530.875 -21530.875 -21618.503 -21618.503 339.13057 339.13057 32033.335 32033.335 2606.9931 2606.9931 2000 -21528.593 -21528.593 -21614.19 -21614.19 331.26789 331.26789 32052.754 32052.754 1298.5631 1298.5631 Loop time of 500.106 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.918 hours/ns, 2.000 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 499.97 | 499.97 | 499.97 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025791 | 0.025791 | 0.025791 | 0.0 | 0.01 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.10035 | 0.10035 | 0.10035 | 0.0 | 0.02 Other | | 0.01109 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219432 ave 219432 max 219432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219432 Ave neighs/atom = 109.716 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -21528.593 -21528.593 -21614.19 -21614.19 331.26789 331.26789 32052.754 32052.754 1298.5631 1298.5631 3000 -21532.491 -21532.491 -21624.465 -21624.465 355.95044 355.95044 32058.067 32058.067 -972.46305 -972.46305 Loop time of 502.2 on 1 procs for 1000 steps with 2000 atoms Performance: 0.172 ns/day, 139.500 hours/ns, 1.991 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 502.08 | 502.08 | 502.08 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025284 | 0.025284 | 0.025284 | 0.0 | 0.01 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.080092 | 0.080092 | 0.080092 | 0.0 | 0.02 Other | | 0.01113 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218774 ave 218774 max 218774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218774 Ave neighs/atom = 109.387 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -21532.491 -21532.491 -21624.465 -21624.465 355.95044 355.95044 32058.067 32058.067 -972.46305 -972.46305 4000 -21528.344 -21528.344 -21616.472 -21616.472 341.06441 341.06441 32050.091 32050.091 796.51924 796.51924 Loop time of 486.842 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.234 hours/ns, 2.054 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 486.71 | 486.71 | 486.71 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025135 | 0.025135 | 0.025135 | 0.0 | 0.01 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.099838 | 0.099838 | 0.099838 | 0.0 | 0.02 Other | | 0.01103 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219340 ave 219340 max 219340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219340 Ave neighs/atom = 109.67 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -21528.344 -21528.344 -21616.472 -21616.472 341.06441 341.06441 32050.091 32050.091 796.51924 796.51924 5000 -21533.262 -21533.262 -21615.26 -21615.26 317.33933 317.33933 32076.017 32076.017 -1039.8428 -1039.8428 Loop time of 494.702 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 137.417 hours/ns, 2.021 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 494.54 | 494.54 | 494.54 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025116 | 0.025116 | 0.025116 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1302 | 0.1302 | 0.1302 | 0.0 | 0.03 Other | | 0.01108 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218822 ave 218822 max 218822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218822 Ave neighs/atom = 109.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 337.118823222262, Press = 693.544177189919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -21533.262 -21533.262 -21615.26 -21615.26 317.33933 317.33933 32076.017 32076.017 -1039.8428 -1039.8428 6000 -21529.023 -21529.023 -21613.963 -21613.963 328.72476 328.72476 32080.356 32080.356 -1459.002 -1459.002 Loop time of 494.094 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 137.248 hours/ns, 2.024 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 493.85 | 493.85 | 493.85 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044984 | 0.044984 | 0.044984 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16325 | 0.16325 | 0.16325 | 0.0 | 0.03 Other | | 0.03133 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218352 ave 218352 max 218352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218352 Ave neighs/atom = 109.176 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.316156051312, Press = 35.5643710181343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -21529.023 -21529.023 -21613.963 -21613.963 328.72476 328.72476 32080.356 32080.356 -1459.002 -1459.002 7000 -21536.03 -21536.03 -21618.885 -21618.885 320.65735 320.65735 32096.164 32096.164 -3199.4454 -3199.4454 Loop time of 497.989 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.330 hours/ns, 2.008 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 497.87 | 497.87 | 497.87 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024906 | 0.024906 | 0.024906 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082934 | 0.082934 | 0.082934 | 0.0 | 0.02 Other | | 0.01094 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218498 ave 218498 max 218498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218498 Ave neighs/atom = 109.249 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.576853080557, Press = -8.73517696166557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -21536.03 -21536.03 -21618.885 -21618.885 320.65735 320.65735 32096.164 32096.164 -3199.4454 -3199.4454 8000 -21528.859 -21528.859 -21607.067 -21607.067 302.67574 302.67574 32048.561 32048.561 2358.8489 2358.8489 Loop time of 497.642 on 1 procs for 1000 steps with 2000 atoms Performance: 0.174 ns/day, 138.234 hours/ns, 2.009 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 497.48 | 497.48 | 497.48 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025402 | 0.025402 | 0.025402 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12496 | 0.12496 | 0.12496 | 0.0 | 0.03 Other | | 0.01118 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218906 ave 218906 max 218906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218906 Ave neighs/atom = 109.453 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 330.999780631505, Press = 5.77023239915139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -21528.859 -21528.859 -21607.067 -21607.067 302.67574 302.67574 32048.561 32048.561 2358.8489 2358.8489 9000 -21532.104 -21532.104 -21615.11 -21615.11 321.24061 321.24061 32056.054 32056.054 311.54651 311.54651 Loop time of 496.828 on 1 procs for 1000 steps with 2000 atoms Performance: 0.174 ns/day, 138.008 hours/ns, 2.013 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 496.67 | 496.67 | 496.67 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045259 | 0.045259 | 0.045259 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10377 | 0.10377 | 0.10377 | 0.0 | 0.02 Other | | 0.01097 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218332 ave 218332 max 218332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218332 Ave neighs/atom = 109.166 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.302154281487, Press = -1.81614945775737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -21532.104 -21532.104 -21615.11 -21615.11 321.24061 321.24061 32056.054 32056.054 311.54651 311.54651 10000 -21531.465 -21531.465 -21621.227 -21621.227 347.38849 347.38849 32061.663 32061.663 -657.0197 -657.0197 Loop time of 488.941 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.817 hours/ns, 2.045 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 488.78 | 488.78 | 488.78 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044937 | 0.044937 | 0.044937 | 0.0 | 0.01 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.10301 | 0.10301 | 0.10301 | 0.0 | 0.02 Other | | 0.0109 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218612 ave 218612 max 218612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218612 Ave neighs/atom = 109.306 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.052843291813, Press = -5.7240291751535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -21531.465 -21531.465 -21621.227 -21621.227 347.38849 347.38849 32061.663 32061.663 -657.0197 -657.0197 11000 -21530.884 -21530.884 -21623.044 -21623.044 356.67006 356.67006 32041.067 32041.067 810.31053 810.31053 Loop time of 473.428 on 1 procs for 1000 steps with 2000 atoms Performance: 0.182 ns/day, 131.508 hours/ns, 2.112 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 473.27 | 473.27 | 473.27 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025275 | 0.025275 | 0.025275 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12328 | 0.12328 | 0.12328 | 0.0 | 0.03 Other | | 0.01108 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219358 ave 219358 max 219358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219358 Ave neighs/atom = 109.679 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.421514452109, Press = 0.221029147577651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -21530.884 -21530.884 -21623.044 -21623.044 356.67006 356.67006 32041.067 32041.067 810.31053 810.31053 12000 -21525.976 -21525.976 -21615.722 -21615.722 347.32614 347.32614 32050.35 32050.35 1336.4829 1336.4829 Loop time of 490.118 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.144 hours/ns, 2.040 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 489.94 | 489.94 | 489.94 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024846 | 0.024846 | 0.024846 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14399 | 0.14399 | 0.14399 | 0.0 | 0.03 Other | | 0.01095 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219394 ave 219394 max 219394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219394 Ave neighs/atom = 109.697 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.898350621639, Press = 4.06034604691508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -21525.976 -21525.976 -21615.722 -21615.722 347.32614 347.32614 32050.35 32050.35 1336.4829 1336.4829 13000 -21532.293 -21532.293 -21614.019 -21614.019 316.29078 316.29078 32067.029 32067.029 -139.93052 -139.93052 Loop time of 498.987 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.608 hours/ns, 2.004 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 498.86 | 498.86 | 498.86 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024987 | 0.024987 | 0.024987 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.092959 | 0.092959 | 0.092959 | 0.0 | 0.02 Other | | 0.01107 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219108 ave 219108 max 219108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219108 Ave neighs/atom = 109.554 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.324710529905, Press = 5.70133726255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -21532.293 -21532.293 -21614.019 -21614.019 316.29078 316.29078 32067.029 32067.029 -139.93052 -139.93052 14000 -21529.316 -21529.316 -21621.767 -21621.767 357.79575 357.79575 32082.069 32082.069 -2552.487 -2552.487 Loop time of 494.887 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 137.469 hours/ns, 2.021 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 494.69 | 494.69 | 494.69 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045106 | 0.045106 | 0.045106 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1431 | 0.1431 | 0.1431 | 0.0 | 0.03 Other | | 0.01083 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218826 ave 218826 max 218826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218826 Ave neighs/atom = 109.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.613375700381, Press = 3.06009369474318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -21529.316 -21529.316 -21621.767 -21621.767 357.79575 357.79575 32082.069 32082.069 -2552.487 -2552.487 15000 -21533.355 -21533.355 -21617.29 -21617.29 324.83873 324.83873 32072.982 32072.982 -1287.6047 -1287.6047 Loop time of 487.331 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.370 hours/ns, 2.052 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 487.13 | 487.13 | 487.13 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045102 | 0.045102 | 0.045102 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1439 | 0.1439 | 0.1439 | 0.0 | 0.03 Other | | 0.01105 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219222 ave 219222 max 219222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219222 Ave neighs/atom = 109.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.618524947179, Press = 4.84179903817424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -21533.355 -21533.355 -21617.29 -21617.29 324.83873 324.83873 32072.982 32072.982 -1287.6047 -1287.6047 16000 -21529.743 -21529.743 -21615.285 -21615.285 331.05475 331.05475 32124.334 32124.334 -5180.9591 -5180.9591 Loop time of 495.294 on 1 procs for 1000 steps with 2000 atoms Performance: 0.174 ns/day, 137.582 hours/ns, 2.019 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 495.15 | 495.15 | 495.15 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025498 | 0.025498 | 0.025498 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.104 | 0.104 | 0.104 | 0.0 | 0.02 Other | | 0.01113 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218998 ave 218998 max 218998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218998 Ave neighs/atom = 109.499 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.389754258043, Press = 2.62749942778592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -21529.743 -21529.743 -21615.285 -21615.285 331.05475 331.05475 32124.334 32124.334 -5180.9591 -5180.9591 17000 -21532.854 -21532.854 -21618.553 -21618.553 331.66055 331.66055 32082.042 32082.042 -2310.0738 -2310.0738 Loop time of 509.865 on 1 procs for 1000 steps with 2000 atoms Performance: 0.169 ns/day, 141.629 hours/ns, 1.961 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 509.68 | 509.68 | 509.68 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025678 | 0.025678 | 0.025678 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1528 | 0.1528 | 0.1528 | 0.0 | 0.03 Other | | 0.01144 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218442 ave 218442 max 218442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218442 Ave neighs/atom = 109.221 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.428726776594, Press = -3.35415004225691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -21532.854 -21532.854 -21618.553 -21618.553 331.66055 331.66055 32082.042 32082.042 -2310.0738 -2310.0738 18000 -21529.515 -21529.515 -21611.829 -21611.829 318.56528 318.56528 32055.07 32055.07 1067.1737 1067.1737 Loop time of 499.79 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.830 hours/ns, 2.001 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 499.65 | 499.65 | 499.65 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02544 | 0.02544 | 0.02544 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.10492 | 0.10492 | 0.10492 | 0.0 | 0.02 Other | | 0.01137 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218842 ave 218842 max 218842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218842 Ave neighs/atom = 109.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.193257640403, Press = 1.00140921588677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -21529.515 -21529.515 -21611.829 -21611.829 318.56528 318.56528 32055.07 32055.07 1067.1737 1067.1737 19000 -21532.431 -21532.431 -21619.032 -21619.032 335.15444 335.15444 32046.035 32046.035 665.40337 665.40337 Loop time of 502.834 on 1 procs for 1000 steps with 2000 atoms Performance: 0.172 ns/day, 139.676 hours/ns, 1.989 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 502.67 | 502.67 | 502.67 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046263 | 0.046263 | 0.046263 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10471 | 0.10471 | 0.10471 | 0.0 | 0.02 Other | | 0.01142 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218560 ave 218560 max 218560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218560 Ave neighs/atom = 109.28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.232477196752, Press = 2.08459944850167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -21532.431 -21532.431 -21619.032 -21619.032 335.15444 335.15444 32046.035 32046.035 665.40337 665.40337 20000 -21531.921 -21531.921 -21616.209 -21616.209 326.20316 326.20316 32060.641 32060.641 192.80999 192.80999 Loop time of 495.664 on 1 procs for 1000 steps with 2000 atoms Performance: 0.174 ns/day, 137.685 hours/ns, 2.017 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 495.54 | 495.54 | 495.54 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026118 | 0.026118 | 0.026118 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.085392 | 0.085392 | 0.085392 | 0.0 | 0.02 Other | | 0.01136 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219106 ave 219106 max 219106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219106 Ave neighs/atom = 109.553 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.354922056691, Press = 2.91373467040733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -21531.921 -21531.921 -21616.209 -21616.209 326.20316 326.20316 32060.641 32060.641 192.80999 192.80999 21000 -21526.432 -21526.432 -21616.389 -21616.389 348.14179 348.14179 32095.745 32095.745 -2682.4149 -2682.4149 Loop time of 505.736 on 1 procs for 1000 steps with 2000 atoms Performance: 0.171 ns/day, 140.482 hours/ns, 1.977 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 505.53 | 505.53 | 505.53 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065836 | 0.065836 | 0.065836 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12567 | 0.12567 | 0.12567 | 0.0 | 0.02 Other | | 0.01147 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218972 ave 218972 max 218972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218972 Ave neighs/atom = 109.486 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.436533720981, Press = -1.07894798794924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -21526.432 -21526.432 -21616.389 -21616.389 348.14179 348.14179 32095.745 32095.745 -2682.4149 -2682.4149 22000 -21531.286 -21531.286 -21617.1 -21617.1 332.10936 332.10936 32043.176 32043.176 1195.3749 1195.3749 Loop time of 507.914 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.087 hours/ns, 1.969 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 507.71 | 507.71 | 507.71 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025218 | 0.025218 | 0.025218 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16418 | 0.16418 | 0.16418 | 0.0 | 0.03 Other | | 0.01113 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218608 ave 218608 max 218608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218608 Ave neighs/atom = 109.304 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.590037745886, Press = -1.34903835066494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -21531.286 -21531.286 -21617.1 -21617.1 332.10936 332.10936 32043.176 32043.176 1195.3749 1195.3749 23000 -21529.432 -21529.432 -21620.408 -21620.408 352.08558 352.08558 32033.07 32033.07 1644.5285 1644.5285 Loop time of 498.251 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.403 hours/ns, 2.007 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 498.05 | 498.05 | 498.05 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045578 | 0.045578 | 0.045578 | 0.0 | 0.01 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1447 | 0.1447 | 0.1447 | 0.0 | 0.03 Other | | 0.01111 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218976 ave 218976 max 218976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218976 Ave neighs/atom = 109.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.708727127111, Press = 1.85652526024207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -21529.432 -21529.432 -21620.408 -21620.408 352.08558 352.08558 32033.07 32033.07 1644.5285 1644.5285 24000 -21528.733 -21528.733 -21617.701 -21617.701 344.31703 344.31703 32040.677 32040.677 1531.4098 1531.4098 Loop time of 502.437 on 1 procs for 1000 steps with 2000 atoms Performance: 0.172 ns/day, 139.566 hours/ns, 1.990 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 502.26 | 502.26 | 502.26 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065839 | 0.065839 | 0.065839 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.085034 | 0.085034 | 0.085034 | 0.0 | 0.02 Other | | 0.03123 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219368 ave 219368 max 219368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219368 Ave neighs/atom = 109.684 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.750042822491, Press = 1.59476902821281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -21528.733 -21528.733 -21617.701 -21617.701 344.31703 344.31703 32040.677 32040.677 1531.4098 1531.4098 25000 -21532.119 -21532.119 -21615.747 -21615.747 323.64663 323.64663 32039.667 32039.667 1856.3963 1856.3963 Loop time of 493.382 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 137.051 hours/ns, 2.027 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 493.22 | 493.22 | 493.22 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025093 | 0.025093 | 0.025093 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12356 | 0.12356 | 0.12356 | 0.0 | 0.03 Other | | 0.01092 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219244 ave 219244 max 219244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219244 Ave neighs/atom = 109.622 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.664573594945, Press = 3.71962903747671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -21532.119 -21532.119 -21615.747 -21615.747 323.64663 323.64663 32039.667 32039.667 1856.3963 1856.3963 26000 -21529.974 -21529.974 -21617.318 -21617.318 338.02904 338.02904 32077.603 32077.603 -1510.6695 -1510.6695 Loop time of 488.262 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.628 hours/ns, 2.048 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 488.06 | 488.06 | 488.06 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06518 | 0.06518 | 0.06518 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12342 | 0.12342 | 0.12342 | 0.0 | 0.03 Other | | 0.01091 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219224 ave 219224 max 219224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219224 Ave neighs/atom = 109.612 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.642333012101, Press = 2.1170135384853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -21529.974 -21529.974 -21617.318 -21617.318 338.02904 338.02904 32077.603 32077.603 -1510.6695 -1510.6695 27000 -21528.42 -21528.42 -21615.136 -21615.136 335.59893 335.59893 32067.795 32067.795 -431.04798 -431.04798 Loop time of 493.678 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 137.133 hours/ns, 2.026 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 493.53 | 493.53 | 493.53 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045037 | 0.045037 | 0.045037 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.093831 | 0.093831 | 0.093831 | 0.0 | 0.02 Other | | 0.011 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219150 ave 219150 max 219150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219150 Ave neighs/atom = 109.575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.541575156512, Press = 1.62206964919725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -21528.42 -21528.42 -21615.136 -21615.136 335.59893 335.59893 32067.795 32067.795 -431.04798 -431.04798 28000 -21532.107 -21532.107 -21618.688 -21618.688 335.07878 335.07878 32072.794 32072.794 -1554.0382 -1554.0382 Loop time of 483.686 on 1 procs for 1000 steps with 2000 atoms Performance: 0.179 ns/day, 134.357 hours/ns, 2.067 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 483.57 | 483.57 | 483.57 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024875 | 0.024875 | 0.024875 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.083158 | 0.083158 | 0.083158 | 0.0 | 0.02 Other | | 0.01109 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218948 ave 218948 max 218948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218948 Ave neighs/atom = 109.474 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.560928203905, Press = 0.954936700781707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -21532.107 -21532.107 -21618.688 -21618.688 335.07878 335.07878 32072.794 32072.794 -1554.0382 -1554.0382 29000 -21528.934 -21528.934 -21614.358 -21614.358 330.59888 330.59888 32052.252 32052.252 788.5423 788.5423 Loop time of 489.029 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.841 hours/ns, 2.045 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 488.87 | 488.87 | 488.87 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045025 | 0.045025 | 0.045025 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10374 | 0.10374 | 0.10374 | 0.0 | 0.02 Other | | 0.01104 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218800 ave 218800 max 218800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218800 Ave neighs/atom = 109.4 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.584003532767, Press = 0.455345738631919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -21528.934 -21528.934 -21614.358 -21614.358 330.59888 330.59888 32052.252 32052.252 788.5423 788.5423 30000 -21531.41 -21531.41 -21617.847 -21617.847 334.52245 334.52245 32060.402 32060.402 -226.28593 -226.28593 Loop time of 506.876 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 140.799 hours/ns, 1.973 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 506.76 | 506.76 | 506.76 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025231 | 0.025231 | 0.025231 | 0.0 | 0.00 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.083827 | 0.083827 | 0.083827 | 0.0 | 0.02 Other | | 0.01106 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218834 ave 218834 max 218834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218834 Ave neighs/atom = 109.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.517084005197, Press = 2.88333268577946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -21531.41 -21531.41 -21617.847 -21617.847 334.52245 334.52245 32060.402 32060.402 -226.28593 -226.28593 31000 -21529.605 -21529.605 -21616.06 -21616.06 334.59279 334.59279 32087.521 32087.521 -2220.1156 -2220.1156 Loop time of 503.502 on 1 procs for 1000 steps with 2000 atoms Performance: 0.172 ns/day, 139.862 hours/ns, 1.986 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 503.38 | 503.38 | 503.38 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026931 | 0.026931 | 0.026931 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.084863 | 0.084863 | 0.084863 | 0.0 | 0.02 Other | | 0.01114 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219006 ave 219006 max 219006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219006 Ave neighs/atom = 109.503 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.496266702721, Press = 1.38502666353799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -21529.605 -21529.605 -21616.06 -21616.06 334.59279 334.59279 32087.521 32087.521 -2220.1156 -2220.1156 32000 -21524.448 -21524.448 -21613.1 -21613.1 343.09134 343.09134 32068.721 32068.721 -269.52083 -269.52083 Loop time of 496.168 on 1 procs for 1000 steps with 2000 atoms Performance: 0.174 ns/day, 137.825 hours/ns, 2.015 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 496.03 | 496.03 | 496.03 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025578 | 0.025578 | 0.025578 | 0.0 | 0.01 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.10472 | 0.10472 | 0.10472 | 0.0 | 0.02 Other | | 0.01129 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218992 ave 218992 max 218992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218992 Ave neighs/atom = 109.496 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.520252330612, Press = -0.670459076522995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -21524.448 -21524.448 -21613.1 -21613.1 343.09134 343.09134 32068.721 32068.721 -269.52083 -269.52083 33000 -21530.327 -21530.327 -21618.09 -21618.09 339.65256 339.65256 32034.764 32034.764 1656.3371 1656.3371 Loop time of 501.769 on 1 procs for 1000 steps with 2000 atoms Performance: 0.172 ns/day, 139.380 hours/ns, 1.993 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 501.63 | 501.63 | 501.63 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025245 | 0.025245 | 0.025245 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084542 | 0.084542 | 0.084542 | 0.0 | 0.02 Other | | 0.0242 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218548 ave 218548 max 218548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218548 Ave neighs/atom = 109.274 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.650138782269, Press = 0.752441486726833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -21530.327 -21530.327 -21618.09 -21618.09 339.65256 339.65256 32034.764 32034.764 1656.3371 1656.3371 34000 -21530.05 -21530.05 -21616.523 -21616.523 334.66202 334.66202 32029.084 32029.084 2507.8544 2507.8544 Loop time of 497.001 on 1 procs for 1000 steps with 2000 atoms Performance: 0.174 ns/day, 138.056 hours/ns, 2.012 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 496.86 | 496.86 | 496.86 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025226 | 0.025226 | 0.025226 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10412 | 0.10412 | 0.10412 | 0.0 | 0.02 Other | | 0.01116 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219212 ave 219212 max 219212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219212 Ave neighs/atom = 109.606 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.681321957434, Press = 1.81344961934681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -21530.05 -21530.05 -21616.523 -21616.523 334.66202 334.66202 32029.084 32029.084 2507.8544 2507.8544 35000 -21530.722 -21530.722 -21614.687 -21614.687 324.95295 324.95295 32050.409 32050.409 1103.4946 1103.4946 Loop time of 511.525 on 1 procs for 1000 steps with 2000 atoms Performance: 0.169 ns/day, 142.090 hours/ns, 1.955 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 511.36 | 511.36 | 511.36 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045917 | 0.045917 | 0.045917 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10436 | 0.10436 | 0.10436 | 0.0 | 0.02 Other | | 0.01118 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219246 ave 219246 max 219246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219246 Ave neighs/atom = 109.623 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.64272037838, Press = 5.30048894150623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -21530.722 -21530.722 -21614.687 -21614.687 324.95295 324.95295 32050.409 32050.409 1103.4946 1103.4946 36000 -21527.438 -21527.438 -21614.755 -21614.755 337.92581 337.92581 32100.851 32100.851 -3067.5939 -3067.5939 Loop time of 487.895 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.526 hours/ns, 2.050 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 487.77 | 487.77 | 487.77 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025053 | 0.025053 | 0.025053 | 0.0 | 0.01 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.085714 | 0.085714 | 0.085714 | 0.0 | 0.02 Other | | 0.01094 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218988 ave 218988 max 218988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218988 Ave neighs/atom = 109.494 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.607653024583, Press = 1.82980896995018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -21527.438 -21527.438 -21614.755 -21614.755 337.92581 337.92581 32100.851 32100.851 -3067.5939 -3067.5939 37000 -21532.1 -21532.1 -21618.08 -21618.08 332.75101 332.75101 32074.637 32074.637 -1344.6778 -1344.6778 Loop time of 489.302 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.917 hours/ns, 2.044 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 489.16 | 489.16 | 489.16 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025048 | 0.025048 | 0.025048 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1023 | 0.1023 | 0.1023 | 0.0 | 0.02 Other | | 0.01093 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218440 ave 218440 max 218440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218440 Ave neighs/atom = 109.22 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.663924525684, Press = 0.287420914263653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -21532.1 -21532.1 -21618.08 -21618.08 332.75101 332.75101 32074.637 32074.637 -1344.6778 -1344.6778 38000 -21527.003 -21527.003 -21616.057 -21616.057 344.64627 344.64627 32045.657 32045.657 1435.7404 1435.7404 Loop time of 490.569 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.269 hours/ns, 2.038 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 490.36 | 490.36 | 490.36 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04485 | 0.04485 | 0.04485 | 0.0 | 0.01 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.15327 | 0.15327 | 0.15327 | 0.0 | 0.03 Other | | 0.01088 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219000 ave 219000 max 219000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219000 Ave neighs/atom = 109.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.770783046413, Press = -0.325035796072581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -21527.003 -21527.003 -21616.057 -21616.057 344.64627 344.64627 32045.657 32045.657 1435.7404 1435.7404 39000 -21529.711 -21529.711 -21615.813 -21615.813 333.22488 333.22488 32021.461 32021.461 3389.5132 3389.5132 Loop time of 487.271 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.353 hours/ns, 2.052 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 487.1 | 487.1 | 487.1 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024998 | 0.024998 | 0.024998 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11331 | 0.11331 | 0.11331 | 0.0 | 0.02 Other | | 0.03103 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219252 ave 219252 max 219252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219252 Ave neighs/atom = 109.626 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.795274236049, Press = 0.832107982336233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -21529.711 -21529.711 -21615.813 -21615.813 333.22488 333.22488 32021.461 32021.461 3389.5132 3389.5132 40000 -21534.771 -21534.771 -21617.547 -21617.547 320.35031 320.35031 32043.71 32043.71 1169.3302 1169.3302 Loop time of 489.492 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.970 hours/ns, 2.043 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 489.27 | 489.27 | 489.27 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025387 | 0.025387 | 0.025387 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18307 | 0.18307 | 0.18307 | 0.0 | 0.04 Other | | 0.01095 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219280 ave 219280 max 219280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219280 Ave neighs/atom = 109.64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.758414663433, Press = 1.95921683720378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -21534.771 -21534.771 -21617.547 -21617.547 320.35031 320.35031 32043.71 32043.71 1169.3302 1169.3302 41000 -21528.258 -21528.258 -21613.546 -21613.546 330.07255 330.07255 32073.435 32073.435 -338.85461 -338.85461 Loop time of 490.301 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.195 hours/ns, 2.040 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 490.15 | 490.15 | 490.15 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025232 | 0.025232 | 0.025232 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11848 | 0.11848 | 0.11848 | 0.0 | 0.02 Other | | 0.01108 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219132 ave 219132 max 219132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219132 Ave neighs/atom = 109.566 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.714133820175, Press = 0.481649126993861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -21528.258 -21528.258 -21613.546 -21613.546 330.07255 330.07255 32073.435 32073.435 -338.85461 -338.85461 42000 -21530.699 -21530.699 -21614.269 -21614.269 323.42366 323.42366 32053.54 32053.54 828.46359 828.46359 Loop time of 492.27 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.742 hours/ns, 2.031 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 492.08 | 492.08 | 492.08 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057911 | 0.057911 | 0.057911 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12367 | 0.12367 | 0.12367 | 0.0 | 0.03 Other | | 0.01096 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218792 ave 218792 max 218792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218792 Ave neighs/atom = 109.396 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.73505245491, Press = -0.209032421684597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -21530.699 -21530.699 -21614.269 -21614.269 323.42366 323.42366 32053.54 32053.54 828.46359 828.46359 43000 -21527.962 -21527.962 -21617.355 -21617.355 345.96243 345.96243 32051.915 32051.915 317.0181 317.0181 Loop time of 488.908 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.808 hours/ns, 2.045 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 488.77 | 488.77 | 488.77 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025 | 0.025 | 0.025 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.10385 | 0.10385 | 0.10385 | 0.0 | 0.02 Other | | 0.01095 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218906 ave 218906 max 218906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218906 Ave neighs/atom = 109.453 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.763429877999, Press = 1.14808217037858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -21527.962 -21527.962 -21617.355 -21617.355 345.96243 345.96243 32051.915 32051.915 317.0181 317.0181 44000 -21530.837 -21530.837 -21616.865 -21616.865 332.93526 332.93526 32056.423 32056.423 517.02545 517.02545 Loop time of 484.489 on 1 procs for 1000 steps with 2000 atoms Performance: 0.178 ns/day, 134.580 hours/ns, 2.064 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 484.37 | 484.37 | 484.37 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024857 | 0.024857 | 0.024857 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.083187 | 0.083187 | 0.083187 | 0.0 | 0.02 Other | | 0.01098 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219092 ave 219092 max 219092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219092 Ave neighs/atom = 109.546 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.772338391724, Press = 1.4137610904504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -21530.837 -21530.837 -21616.865 -21616.865 332.93526 332.93526 32056.423 32056.423 517.02545 517.02545 45000 -21530.448 -21530.448 -21616.242 -21616.242 332.032 332.032 32076.277 32076.277 -1242.6309 -1242.6309 Loop time of 457.203 on 1 procs for 1000 steps with 2000 atoms Performance: 0.189 ns/day, 127.001 hours/ns, 2.187 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 457.04 | 457.04 | 457.04 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045159 | 0.045159 | 0.045159 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10399 | 0.10399 | 0.10399 | 0.0 | 0.02 Other | | 0.01099 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219156 ave 219156 max 219156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219156 Ave neighs/atom = 109.578 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.701153977828, Press = 1.11971933025648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -21530.448 -21530.448 -21616.242 -21616.242 332.032 332.032 32076.277 32076.277 -1242.6309 -1242.6309 46000 -21533.01 -21533.01 -21615.385 -21615.385 318.79852 318.79852 32093.17 32093.17 -2585.3032 -2585.3032 Loop time of 439.069 on 1 procs for 1000 steps with 2000 atoms Performance: 0.197 ns/day, 121.963 hours/ns, 2.278 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 438.93 | 438.93 | 438.93 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024951 | 0.024951 | 0.024951 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1032 | 0.1032 | 0.1032 | 0.0 | 0.02 Other | | 0.01088 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218868 ave 218868 max 218868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218868 Ave neighs/atom = 109.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.711194845309, Press = -0.623546168125605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -21533.01 -21533.01 -21615.385 -21615.385 318.79852 318.79852 32093.17 32093.17 -2585.3032 -2585.3032 47000 -21529.658 -21529.658 -21616.025 -21616.025 334.24824 334.24824 32051.494 32051.494 587.41576 587.41576 Loop time of 413.508 on 1 procs for 1000 steps with 2000 atoms Performance: 0.209 ns/day, 114.863 hours/ns, 2.418 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 413.37 | 413.37 | 413.37 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025199 | 0.025199 | 0.025199 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10387 | 0.10387 | 0.10387 | 0.0 | 0.03 Other | | 0.0109 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218536 ave 218536 max 218536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218536 Ave neighs/atom = 109.268 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.675800664522, Press = -1.25833245172403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -21529.658 -21529.658 -21616.025 -21616.025 334.24824 334.24824 32051.494 32051.494 587.41576 587.41576 48000 -21534.152 -21534.152 -21618.073 -21618.073 324.78131 324.78131 32037.785 32037.785 1671.8522 1671.8522 Loop time of 411.452 on 1 procs for 1000 steps with 2000 atoms Performance: 0.210 ns/day, 114.292 hours/ns, 2.430 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 411.33 | 411.33 | 411.33 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024924 | 0.024924 | 0.024924 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083112 | 0.083112 | 0.083112 | 0.0 | 0.02 Other | | 0.01093 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219010 ave 219010 max 219010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219010 Ave neighs/atom = 109.505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.626888065933, Press = 0.607299816035433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -21534.152 -21534.152 -21618.073 -21618.073 324.78131 324.78131 32037.785 32037.785 1671.8522 1671.8522 49000 -21529.73 -21529.73 -21615.919 -21615.919 333.55921 333.55921 32064.744 32064.744 -208.87814 -208.87814 Loop time of 415.473 on 1 procs for 1000 steps with 2000 atoms Performance: 0.208 ns/day, 115.409 hours/ns, 2.407 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 415.33 | 415.33 | 415.33 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044935 | 0.044935 | 0.044935 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.083462 | 0.083462 | 0.083462 | 0.0 | 0.02 Other | | 0.01085 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219374 ave 219374 max 219374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219374 Ave neighs/atom = 109.687 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.639515877762, Press = 0.242574810680732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -21529.73 -21529.73 -21615.919 -21615.919 333.55921 333.55921 32064.744 32064.744 -208.87814 -208.87814 50000 -21532.494 -21532.494 -21617.656 -21617.656 329.5832 329.5832 32058.398 32058.398 -123.59722 -123.59722 Loop time of 417.622 on 1 procs for 1000 steps with 2000 atoms Performance: 0.207 ns/day, 116.006 hours/ns, 2.395 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 417.5 | 417.5 | 417.5 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025068 | 0.025068 | 0.025068 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084048 | 0.084048 | 0.084048 | 0.0 | 0.02 Other | | 0.01102 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218840 ave 218840 max 218840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218840 Ave neighs/atom = 109.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.62645324185, Press = 0.69955329186806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -21532.494 -21532.494 -21617.656 -21617.656 329.5832 329.5832 32058.398 32058.398 -123.59722 -123.59722 51000 -21528.43 -21528.43 -21614.803 -21614.803 334.27482 334.27482 32089.339 32089.339 -1725.0377 -1725.0377 Loop time of 417.092 on 1 procs for 1000 steps with 2000 atoms Performance: 0.207 ns/day, 115.859 hours/ns, 2.398 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 416.94 | 416.94 | 416.94 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024881 | 0.024881 | 0.024881 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12075 | 0.12075 | 0.12075 | 0.0 | 0.03 Other | | 0.01104 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218966 ave 218966 max 218966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218966 Ave neighs/atom = 109.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.626284055407, Press = 0.132435661004152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -21528.43 -21528.43 -21614.803 -21614.803 334.27482 334.27482 32089.339 32089.339 -1725.0377 -1725.0377 52000 -21532.022 -21532.022 -21616.449 -21616.449 326.74148 326.74148 32047.952 32047.952 933.78761 933.78761 Loop time of 407.193 on 1 procs for 1000 steps with 2000 atoms Performance: 0.212 ns/day, 113.109 hours/ns, 2.456 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 407.07 | 407.07 | 407.07 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025198 | 0.025198 | 0.025198 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.084103 | 0.084103 | 0.084103 | 0.0 | 0.02 Other | | 0.01104 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218744 ave 218744 max 218744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218744 Ave neighs/atom = 109.372 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.71655831594, Press = -1.49250771626639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -21532.022 -21532.022 -21616.449 -21616.449 326.74148 326.74148 32047.952 32047.952 933.78761 933.78761 53000 -21529.964 -21529.964 -21614.281 -21614.281 326.31485 326.31485 32024.68 32024.68 3177.7556 3177.7556 Loop time of 415.104 on 1 procs for 1000 steps with 2000 atoms Performance: 0.208 ns/day, 115.307 hours/ns, 2.409 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 414.98 | 414.98 | 414.98 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025077 | 0.025077 | 0.025077 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.084187 | 0.084187 | 0.084187 | 0.0 | 0.02 Other | | 0.01118 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219122 ave 219122 max 219122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219122 Ave neighs/atom = 109.561 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.770158092175, Press = 0.345406609552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -21529.964 -21529.964 -21614.281 -21614.281 326.31485 326.31485 32024.68 32024.68 3177.7556 3177.7556 54000 -21531.092 -21531.092 -21617.806 -21617.806 335.59175 335.59175 32059.614 32059.614 -161.94106 -161.94106 Loop time of 415.452 on 1 procs for 1000 steps with 2000 atoms Performance: 0.208 ns/day, 115.403 hours/ns, 2.407 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 415.33 | 415.33 | 415.33 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025079 | 0.025079 | 0.025079 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083596 | 0.083596 | 0.083596 | 0.0 | 0.02 Other | | 0.01094 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219042 ave 219042 max 219042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219042 Ave neighs/atom = 109.521 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.808959128204, Press = 0.878196685680748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -21531.092 -21531.092 -21617.806 -21617.806 335.59175 335.59175 32059.614 32059.614 -161.94106 -161.94106 55000 -21528.549 -21528.549 -21617.866 -21617.866 345.66604 345.66604 32074.353 32074.353 -1250.9432 -1250.9432 Loop time of 416.662 on 1 procs for 1000 steps with 2000 atoms Performance: 0.207 ns/day, 115.740 hours/ns, 2.400 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 416.5 | 416.5 | 416.5 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045323 | 0.045323 | 0.045323 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10397 | 0.10397 | 0.10397 | 0.0 | 0.02 Other | | 0.01101 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218986 ave 218986 max 218986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218986 Ave neighs/atom = 109.493 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.811393137528, Press = 0.803675579252349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -21528.549 -21528.549 -21617.866 -21617.866 345.66604 345.66604 32074.353 32074.353 -1250.9432 -1250.9432 56000 -21535.588 -21535.588 -21619.791 -21619.791 325.87245 325.87245 32089.661 32089.661 -2740.4613 -2740.4613 Loop time of 417.156 on 1 procs for 1000 steps with 2000 atoms Performance: 0.207 ns/day, 115.877 hours/ns, 2.397 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 417.04 | 417.04 | 417.04 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025066 | 0.025066 | 0.025066 | 0.0 | 0.01 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.084571 | 0.084571 | 0.084571 | 0.0 | 0.02 Other | | 0.01104 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218910 ave 218910 max 218910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218910 Ave neighs/atom = 109.455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.781327691292, Press = 0.869576185418469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -21535.588 -21535.588 -21619.791 -21619.791 325.87245 325.87245 32089.661 32089.661 -2740.4613 -2740.4613 57000 -21529.395 -21529.395 -21616.765 -21616.765 338.13104 338.13104 32129.287 32129.287 -5440.5272 -5440.5272 Loop time of 382.334 on 1 procs for 1000 steps with 2000 atoms Performance: 0.226 ns/day, 106.204 hours/ns, 2.616 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 382.21 | 382.21 | 382.21 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024997 | 0.024997 | 0.024997 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083592 | 0.083592 | 0.083592 | 0.0 | 0.02 Other | | 0.01095 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219088 ave 219088 max 219088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219088 Ave neighs/atom = 109.544 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.754716291971, Press = -0.393048334245305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -21529.395 -21529.395 -21616.765 -21616.765 338.13104 338.13104 32129.287 32129.287 -5440.5272 -5440.5272 58000 -21530.598 -21530.598 -21616.439 -21616.439 332.21171 332.21171 32066.082 32066.082 -285.51495 -285.51495 Loop time of 380.001 on 1 procs for 1000 steps with 2000 atoms Performance: 0.227 ns/day, 105.556 hours/ns, 2.632 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 379.88 | 379.88 | 379.88 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025234 | 0.025234 | 0.025234 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.084083 | 0.084083 | 0.084083 | 0.0 | 0.02 Other | | 0.01095 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218374 ave 218374 max 218374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218374 Ave neighs/atom = 109.187 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.747818181751, Press = -0.352648089898684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -21530.598 -21530.598 -21616.439 -21616.439 332.21171 332.21171 32066.082 32066.082 -285.51495 -285.51495 59000 -21527.622 -21527.622 -21612.678 -21612.678 329.17323 329.17323 32043.743 32043.743 2021.8447 2021.8447 Loop time of 376.687 on 1 procs for 1000 steps with 2000 atoms Performance: 0.229 ns/day, 104.635 hours/ns, 2.655 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 376.57 | 376.57 | 376.57 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024992 | 0.024992 | 0.024992 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.08369 | 0.08369 | 0.08369 | 0.0 | 0.02 Other | | 0.01089 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218968 ave 218968 max 218968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218968 Ave neighs/atom = 109.484 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.753275931175, Press = 0.33541159670913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -21527.622 -21527.622 -21612.678 -21612.678 329.17323 329.17323 32043.743 32043.743 2021.8447 2021.8447 60000 -21530.021 -21530.021 -21618.492 -21618.492 342.39315 342.39315 32052.644 32052.644 376.08866 376.08866 Loop time of 379.261 on 1 procs for 1000 steps with 2000 atoms Performance: 0.228 ns/day, 105.350 hours/ns, 2.637 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 379.14 | 379.14 | 379.14 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024949 | 0.024949 | 0.024949 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.083704 | 0.083704 | 0.083704 | 0.0 | 0.02 Other | | 0.01087 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218828 ave 218828 max 218828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218828 Ave neighs/atom = 109.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.800102474679, Press = 0.882454984177119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -21530.021 -21530.021 -21618.492 -21618.492 342.39315 342.39315 32052.644 32052.644 376.08866 376.08866 61000 -21531.411 -21531.411 -21615.765 -21615.765 326.45926 326.45926 32071.691 32071.691 -1072.8622 -1072.8622 Loop time of 376.508 on 1 procs for 1000 steps with 2000 atoms Performance: 0.229 ns/day, 104.585 hours/ns, 2.656 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 376.39 | 376.39 | 376.39 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025035 | 0.025035 | 0.025035 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.083477 | 0.083477 | 0.083477 | 0.0 | 0.02 Other | | 0.01092 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219238 ave 219238 max 219238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219238 Ave neighs/atom = 109.619 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.831436892577, Press = 1.49726540259591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -21531.411 -21531.411 -21615.765 -21615.765 326.45926 326.45926 32071.691 32071.691 -1072.8622 -1072.8622 62000 -21533.533 -21533.533 -21617.041 -21617.041 323.18174 323.18174 32121.124 32121.124 -4886.0249 -4886.0249 Loop time of 377.424 on 1 procs for 1000 steps with 2000 atoms Performance: 0.229 ns/day, 104.840 hours/ns, 2.650 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 377.3 | 377.3 | 377.3 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024893 | 0.024893 | 0.024893 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.083547 | 0.083547 | 0.083547 | 0.0 | 0.02 Other | | 0.01102 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218756 ave 218756 max 218756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218756 Ave neighs/atom = 109.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.850737405301, Press = 0.32930574498971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -21533.533 -21533.533 -21617.041 -21617.041 323.18174 323.18174 32121.124 32121.124 -4886.0249 -4886.0249 63000 -21529.728 -21529.728 -21613.822 -21613.822 325.45221 325.45221 32061.492 32061.492 262.53636 262.53636 Loop time of 379.817 on 1 procs for 1000 steps with 2000 atoms Performance: 0.227 ns/day, 105.505 hours/ns, 2.633 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 379.7 | 379.7 | 379.7 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02502 | 0.02502 | 0.02502 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.083907 | 0.083907 | 0.083907 | 0.0 | 0.02 Other | | 0.0111 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218434 ave 218434 max 218434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218434 Ave neighs/atom = 109.217 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.814344924595, Press = -0.148453433628215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -21529.728 -21529.728 -21613.822 -21613.822 325.45221 325.45221 32061.492 32061.492 262.53636 262.53636 64000 -21531.767 -21531.767 -21618.95 -21618.95 337.40743 337.40743 32057.575 32057.575 -308.1778 -308.1778 Loop time of 377.684 on 1 procs for 1000 steps with 2000 atoms Performance: 0.229 ns/day, 104.912 hours/ns, 2.648 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 377.56 | 377.56 | 377.56 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026989 | 0.026989 | 0.026989 | 0.0 | 0.01 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.084776 | 0.084776 | 0.084776 | 0.0 | 0.02 Other | | 0.0109 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218758 ave 218758 max 218758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218758 Ave neighs/atom = 109.379 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.81420272436, Press = 0.497771091346038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -21531.767 -21531.767 -21618.95 -21618.95 337.40743 337.40743 32057.575 32057.575 -308.1778 -308.1778 65000 -21531.412 -21531.412 -21616.691 -21616.691 330.03858 330.03858 32035.217 32035.217 2134.5216 2134.5216 Loop time of 380.46 on 1 procs for 1000 steps with 2000 atoms Performance: 0.227 ns/day, 105.683 hours/ns, 2.628 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 380.34 | 380.34 | 380.34 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024935 | 0.024935 | 0.024935 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083805 | 0.083805 | 0.083805 | 0.0 | 0.02 Other | | 0.01104 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219150 ave 219150 max 219150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219150 Ave neighs/atom = 109.575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.872091076153, Press = 0.223610482235788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -21531.412 -21531.412 -21616.691 -21616.691 330.03858 330.03858 32035.217 32035.217 2134.5216 2134.5216 66000 -21527.814 -21527.814 -21614.289 -21614.289 334.66884 334.66884 32021.433 32021.433 3317.0342 3317.0342 Loop time of 378.28 on 1 procs for 1000 steps with 2000 atoms Performance: 0.228 ns/day, 105.078 hours/ns, 2.644 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 378.16 | 378.16 | 378.16 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025055 | 0.025055 | 0.025055 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.084038 | 0.084038 | 0.084038 | 0.0 | 0.02 Other | | 0.01097 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219190 ave 219190 max 219190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219190 Ave neighs/atom = 109.595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.882316231372, Press = 1.47332438302211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -21527.814 -21527.814 -21614.289 -21614.289 334.66884 334.66884 32021.433 32021.433 3317.0342 3317.0342 67000 -21532.032 -21532.032 -21617.759 -21617.759 331.76948 331.76948 32068.142 32068.142 -944.55994 -944.55994 Loop time of 379.251 on 1 procs for 1000 steps with 2000 atoms Performance: 0.228 ns/day, 105.347 hours/ns, 2.637 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 379.13 | 379.13 | 379.13 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024909 | 0.024909 | 0.024909 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.083522 | 0.083522 | 0.083522 | 0.0 | 0.02 Other | | 0.01097 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219294 ave 219294 max 219294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219294 Ave neighs/atom = 109.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.896658300771, Press = 1.63074246850915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -21532.032 -21532.032 -21617.759 -21617.759 331.76948 331.76948 32068.142 32068.142 -944.55994 -944.55994 68000 -21528.245 -21528.245 -21615.88 -21615.88 339.15611 339.15611 32068.6 32068.6 -381.82678 -381.82678 Loop time of 378.595 on 1 procs for 1000 steps with 2000 atoms Performance: 0.228 ns/day, 105.165 hours/ns, 2.641 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 378.48 | 378.48 | 378.48 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024909 | 0.024909 | 0.024909 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083819 | 0.083819 | 0.083819 | 0.0 | 0.02 Other | | 0.01104 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219082 ave 219082 max 219082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219082 Ave neighs/atom = 109.541 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.885581662618, Press = 0.819093254115922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -21528.245 -21528.245 -21615.88 -21615.88 339.15611 339.15611 32068.6 32068.6 -381.82678 -381.82678 69000 -21528.609 -21528.609 -21615.855 -21615.855 337.6516 337.6516 32063.924 32063.924 -219.74598 -219.74598 Loop time of 378.648 on 1 procs for 1000 steps with 2000 atoms Performance: 0.228 ns/day, 105.180 hours/ns, 2.641 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 378.53 | 378.53 | 378.53 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025032 | 0.025032 | 0.025032 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083774 | 0.083774 | 0.083774 | 0.0 | 0.02 Other | | 0.01097 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219036 ave 219036 max 219036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219036 Ave neighs/atom = 109.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.894910120268, Press = 0.374529174310631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -21528.609 -21528.609 -21615.855 -21615.855 337.6516 337.6516 32063.924 32063.924 -219.74598 -219.74598 70000 -21529.717 -21529.717 -21615.94 -21615.94 333.69518 333.69518 32043.716 32043.716 1412.8417 1412.8417 Loop time of 378.255 on 1 procs for 1000 steps with 2000 atoms Performance: 0.228 ns/day, 105.071 hours/ns, 2.644 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 378.14 | 378.14 | 378.14 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026069 | 0.026069 | 0.026069 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083043 | 0.083043 | 0.083043 | 0.0 | 0.02 Other | | 0.01079 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218842 ave 218842 max 218842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218842 Ave neighs/atom = 109.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.938904829309, Press = -0.125136386563089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -21529.717 -21529.717 -21615.94 -21615.94 333.69518 333.69518 32043.716 32043.716 1412.8417 1412.8417 71000 -21531.473 -21531.473 -21618.12 -21618.12 335.33052 335.33052 32025.126 32025.126 2619.7973 2619.7973 Loop time of 375.259 on 1 procs for 1000 steps with 2000 atoms Performance: 0.230 ns/day, 104.239 hours/ns, 2.665 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 375.14 | 375.14 | 375.14 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024957 | 0.024957 | 0.024957 | 0.0 | 0.01 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.083428 | 0.083428 | 0.083428 | 0.0 | 0.02 Other | | 0.01089 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219076 ave 219076 max 219076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219076 Ave neighs/atom = 109.538 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.972426321441, Press = 1.03614453832674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -21531.473 -21531.473 -21618.12 -21618.12 335.33052 335.33052 32025.126 32025.126 2619.7973 2619.7973 72000 -21529.68 -21529.68 -21615.858 -21615.858 333.51921 333.51921 32063.246 32063.246 -23.323914 -23.323914 Loop time of 358.235 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.510 hours/ns, 2.791 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 358.12 | 358.12 | 358.12 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024194 | 0.024194 | 0.024194 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.081218 | 0.081218 | 0.081218 | 0.0 | 0.02 Other | | 0.01046 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219386 ave 219386 max 219386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219386 Ave neighs/atom = 109.693 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.981398785823, Press = 1.54436333810922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -21529.68 -21529.68 -21615.858 -21615.858 333.51921 333.51921 32063.246 32063.246 -23.323914 -23.323914 73000 -21529.783 -21529.783 -21615.911 -21615.911 333.321 333.321 32090.723 32090.723 -2334.3654 -2334.3654 Loop time of 352.614 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 97.948 hours/ns, 2.836 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 352.5 | 352.5 | 352.5 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024263 | 0.024263 | 0.024263 | 0.0 | 0.01 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.080994 | 0.080994 | 0.080994 | 0.0 | 0.02 Other | | 0.01051 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218910 ave 218910 max 218910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218910 Ave neighs/atom = 109.455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.965722632946, Press = 0.76864747378047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -21529.783 -21529.783 -21615.911 -21615.911 333.321 333.321 32090.723 32090.723 -2334.3654 -2334.3654 74000 -21528.708 -21528.708 -21616.117 -21616.117 338.28305 338.28305 32087.426 32087.426 -2028.6977 -2028.6977 Loop time of 351.402 on 1 procs for 1000 steps with 2000 atoms Performance: 0.246 ns/day, 97.612 hours/ns, 2.846 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 351.29 | 351.29 | 351.29 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02409 | 0.02409 | 0.02409 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.080528 | 0.080528 | 0.080528 | 0.0 | 0.02 Other | | 0.01126 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218634 ave 218634 max 218634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218634 Ave neighs/atom = 109.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.928821605375, Press = -0.397932734175665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -21528.708 -21528.708 -21616.117 -21616.117 338.28305 338.28305 32087.426 32087.426 -2028.6977 -2028.6977 75000 -21529.152 -21529.152 -21618.032 -21618.032 343.97373 343.97373 32050.55 32050.55 504.44822 504.44822 Loop time of 351.723 on 1 procs for 1000 steps with 2000 atoms Performance: 0.246 ns/day, 97.701 hours/ns, 2.843 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 351.61 | 351.61 | 351.61 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02471 | 0.02471 | 0.02471 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.081529 | 0.081529 | 0.081529 | 0.0 | 0.02 Other | | 0.01068 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218694 ave 218694 max 218694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218694 Ave neighs/atom = 109.347 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.92374314445, Press = -0.244194482063677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -21529.152 -21529.152 -21618.032 -21618.032 343.97373 343.97373 32050.55 32050.55 504.44822 504.44822 76000 -21530.199 -21530.199 -21616.75 -21616.75 334.96278 334.96278 32016.128 32016.128 3587.4878 3587.4878 Loop time of 352.931 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 98.036 hours/ns, 2.833 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 352.81 | 352.81 | 352.81 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024323 | 0.024323 | 0.024323 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084502 | 0.084502 | 0.084502 | 0.0 | 0.02 Other | | 0.01071 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219152 ave 219152 max 219152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219152 Ave neighs/atom = 109.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.973442330088, Press = 0.586145530610178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -21530.199 -21530.199 -21616.75 -21616.75 334.96278 334.96278 32016.128 32016.128 3587.4878 3587.4878 77000 -21530.847 -21530.847 -21614.896 -21614.896 325.2752 325.2752 32052.762 32052.762 794.32016 794.32016 Loop time of 353.209 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 98.114 hours/ns, 2.831 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 353.09 | 353.09 | 353.09 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024187 | 0.024187 | 0.024187 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080895 | 0.080895 | 0.080895 | 0.0 | 0.02 Other | | 0.01064 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219348 ave 219348 max 219348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219348 Ave neighs/atom = 109.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.96285108871, Press = 1.02080871928809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -21530.847 -21530.847 -21614.896 -21614.896 325.2752 325.2752 32052.762 32052.762 794.32016 794.32016 78000 -21529.921 -21529.921 -21614.771 -21614.771 328.38057 328.38057 32072.88 32072.88 -613.18691 -613.18691 Loop time of 348.811 on 1 procs for 1000 steps with 2000 atoms Performance: 0.248 ns/day, 96.892 hours/ns, 2.867 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 348.69 | 348.69 | 348.69 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024217 | 0.024217 | 0.024217 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.081064 | 0.081064 | 0.081064 | 0.0 | 0.02 Other | | 0.01062 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218966 ave 218966 max 218966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218966 Ave neighs/atom = 109.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.944701079309, Press = 0.433598274222587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -21529.921 -21529.921 -21614.771 -21614.771 328.38057 328.38057 32072.88 32072.88 -613.18691 -613.18691 79000 -21530.395 -21530.395 -21616.477 -21616.477 333.14458 333.14458 32062.109 32062.109 -190.99455 -190.99455 Loop time of 350.634 on 1 procs for 1000 steps with 2000 atoms Performance: 0.246 ns/day, 97.398 hours/ns, 2.852 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 350.52 | 350.52 | 350.52 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024287 | 0.024287 | 0.024287 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.081427 | 0.081427 | 0.081427 | 0.0 | 0.02 Other | | 0.01053 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218858 ave 218858 max 218858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218858 Ave neighs/atom = 109.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.918597653804, Press = -0.0191752947192851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -21530.395 -21530.395 -21616.477 -21616.477 333.14458 333.14458 32062.109 32062.109 -190.99455 -190.99455 80000 -21530.552 -21530.552 -21615.925 -21615.925 330.40259 330.40259 32035.245 32035.245 2048.6643 2048.6643 Loop time of 352.207 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 97.835 hours/ns, 2.839 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 352.09 | 352.09 | 352.09 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024091 | 0.024091 | 0.024091 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.081934 | 0.081934 | 0.081934 | 0.0 | 0.02 Other | | 0.01052 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219074 ave 219074 max 219074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219074 Ave neighs/atom = 109.537 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.929227870419, Press = -0.0326504406212349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -21530.552 -21530.552 -21615.925 -21615.925 330.40259 330.40259 32035.245 32035.245 2048.6643 2048.6643 81000 -21531.133 -21531.133 -21617.151 -21617.151 332.89642 332.89642 32001.997 32001.997 4600.5307 4600.5307 Loop time of 356.003 on 1 procs for 1000 steps with 2000 atoms Performance: 0.243 ns/day, 98.890 hours/ns, 2.809 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 355.89 | 355.89 | 355.89 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024232 | 0.024232 | 0.024232 | 0.0 | 0.01 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.08151 | 0.08151 | 0.08151 | 0.0 | 0.02 Other | | 0.01063 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219156 ave 219156 max 219156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219156 Ave neighs/atom = 109.578 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.916699620978, Press = 0.715559331166777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -21531.133 -21531.133 -21617.151 -21617.151 332.89642 332.89642 32001.997 32001.997 4600.5307 4600.5307 82000 -21530.997 -21530.997 -21617.442 -21617.442 334.55089 334.55089 32053.782 32053.782 309.40297 309.40297 Loop time of 351.278 on 1 procs for 1000 steps with 2000 atoms Performance: 0.246 ns/day, 97.577 hours/ns, 2.847 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 351.16 | 351.16 | 351.16 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025807 | 0.025807 | 0.025807 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.080969 | 0.080969 | 0.080969 | 0.0 | 0.02 Other | | 0.01051 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219538 ave 219538 max 219538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219538 Ave neighs/atom = 109.769 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.908316452771, Press = 1.25868726060437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -21530.997 -21530.997 -21617.442 -21617.442 334.55089 334.55089 32053.782 32053.782 309.40297 309.40297 83000 -21528.888 -21528.888 -21616.029 -21616.029 337.24231 337.24231 32079.954 32079.954 -1585.7299 -1585.7299 Loop time of 350.821 on 1 procs for 1000 steps with 2000 atoms Performance: 0.246 ns/day, 97.450 hours/ns, 2.850 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 350.7 | 350.7 | 350.7 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024264 | 0.024264 | 0.024264 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.081582 | 0.081582 | 0.081582 | 0.0 | 0.02 Other | | 0.01067 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219118 ave 219118 max 219118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219118 Ave neighs/atom = 109.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.90150705323, Press = 0.617575090458069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -21528.888 -21528.888 -21616.029 -21616.029 337.24231 337.24231 32079.954 32079.954 -1585.7299 -1585.7299 84000 -21532.853 -21532.853 -21615.172 -21615.172 318.58434 318.58434 32062.414 32062.414 33.351991 33.351991 Loop time of 352.931 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 98.036 hours/ns, 2.833 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 352.81 | 352.81 | 352.81 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02427 | 0.02427 | 0.02427 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.081263 | 0.081263 | 0.081263 | 0.0 | 0.02 Other | | 0.01059 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218788 ave 218788 max 218788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218788 Ave neighs/atom = 109.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.888902514017, Press = 0.341842551657268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -21532.853 -21532.853 -21615.172 -21615.172 318.58434 318.58434 32062.414 32062.414 33.351991 33.351991 85000 -21530.032 -21530.032 -21615.299 -21615.299 329.99364 329.99364 32062.787 32062.787 -186.91598 -186.91598 Loop time of 353.274 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 98.132 hours/ns, 2.831 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 353.16 | 353.16 | 353.16 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024094 | 0.024094 | 0.024094 | 0.0 | 0.01 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.081346 | 0.081346 | 0.081346 | 0.0 | 0.02 Other | | 0.01064 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218998 ave 218998 max 218998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218998 Ave neighs/atom = 109.499 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.888181775337, Press = -0.031345107050869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -21530.032 -21530.032 -21615.299 -21615.299 329.99364 329.99364 32062.787 32062.787 -186.91598 -186.91598 86000 -21533.209 -21533.209 -21617.675 -21617.675 326.8914 326.8914 32021.606 32021.606 2876.5532 2876.5532 Loop time of 354.833 on 1 procs for 1000 steps with 2000 atoms Performance: 0.243 ns/day, 98.565 hours/ns, 2.818 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 354.72 | 354.72 | 354.72 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024171 | 0.024171 | 0.024171 | 0.0 | 0.01 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.081548 | 0.081548 | 0.081548 | 0.0 | 0.02 Other | | 0.01062 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218992 ave 218992 max 218992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218992 Ave neighs/atom = 109.496 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.849741000828, Press = 0.154531810644567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -21533.209 -21533.209 -21617.675 -21617.675 326.8914 326.8914 32021.606 32021.606 2876.5532 2876.5532 87000 -21530.785 -21530.785 -21614.066 -21614.066 322.30835 322.30835 32025.682 32025.682 3074.7222 3074.7222 Loop time of 350.769 on 1 procs for 1000 steps with 2000 atoms Performance: 0.246 ns/day, 97.436 hours/ns, 2.851 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 350.65 | 350.65 | 350.65 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024213 | 0.024213 | 0.024213 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080716 | 0.080716 | 0.080716 | 0.0 | 0.02 Other | | 0.01063 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219316 ave 219316 max 219316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219316 Ave neighs/atom = 109.658 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.841899099073, Press = 1.48772513535502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -21530.785 -21530.785 -21614.066 -21614.066 322.30835 322.30835 32025.682 32025.682 3074.7222 3074.7222 88000 -21527.596 -21527.596 -21614.664 -21614.664 336.96315 336.96315 32088.434 32088.434 -2047.294 -2047.294 Loop time of 353.794 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.276 hours/ns, 2.827 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 353.68 | 353.68 | 353.68 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024135 | 0.024135 | 0.024135 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.081203 | 0.081203 | 0.081203 | 0.0 | 0.02 Other | | 0.01067 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219240 ave 219240 max 219240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219240 Ave neighs/atom = 109.62 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.855947450624, Press = 0.733767520764429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -21527.596 -21527.596 -21614.664 -21614.664 336.96315 336.96315 32088.434 32088.434 -2047.294 -2047.294 89000 -21531.737 -21531.737 -21617.303 -21617.303 331.15041 331.15041 32090.685 32090.685 -2771.7433 -2771.7433 Loop time of 353.992 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.331 hours/ns, 2.825 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 353.88 | 353.88 | 353.88 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024098 | 0.024098 | 0.024098 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.081188 | 0.081188 | 0.081188 | 0.0 | 0.02 Other | | 0.01057 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218588 ave 218588 max 218588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218588 Ave neighs/atom = 109.294 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.877090793291, Press = 0.264700187291328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -21531.737 -21531.737 -21617.303 -21617.303 331.15041 331.15041 32090.685 32090.685 -2771.7433 -2771.7433 90000 -21528.715 -21528.715 -21615.659 -21615.659 336.48096 336.48096 32075.601 32075.601 -1027.2374 -1027.2374 Loop time of 353.87 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.297 hours/ns, 2.826 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 353.75 | 353.75 | 353.75 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024237 | 0.024237 | 0.024237 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.081608 | 0.081608 | 0.081608 | 0.0 | 0.02 Other | | 0.01064 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218782 ave 218782 max 218782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218782 Ave neighs/atom = 109.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.919358055302, Press = -0.170175741227507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -21528.715 -21528.715 -21615.659 -21615.659 336.48096 336.48096 32075.601 32075.601 -1027.2374 -1027.2374 91000 -21530.583 -21530.583 -21615.11 -21615.11 327.12978 327.12978 32032.391 32032.391 2431.9494 2431.9494 Loop time of 353.894 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.304 hours/ns, 2.826 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 353.78 | 353.78 | 353.78 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0241 | 0.0241 | 0.0241 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.081409 | 0.081409 | 0.081409 | 0.0 | 0.02 Other | | 0.01063 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218754 ave 218754 max 218754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218754 Ave neighs/atom = 109.377 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.92778035627, Press = 0.223495499316398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -21530.583 -21530.583 -21615.11 -21615.11 327.12978 327.12978 32032.391 32032.391 2431.9494 2431.9494 92000 -21534.094 -21534.094 -21618.163 -21618.163 325.35583 325.35583 32037.66 32037.66 1424.0901 1424.0901 Loop time of 353.53 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.203 hours/ns, 2.829 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 353.41 | 353.41 | 353.41 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024227 | 0.024227 | 0.024227 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.081272 | 0.081272 | 0.081272 | 0.0 | 0.02 Other | | 0.01069 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219066 ave 219066 max 219066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219066 Ave neighs/atom = 109.533 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.937640356999, Press = 0.654511192587486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -21534.094 -21534.094 -21618.163 -21618.163 325.35583 325.35583 32037.66 32037.66 1424.0901 1424.0901 93000 -21530.767 -21530.767 -21615.421 -21615.421 327.62027 327.62027 32051.694 32051.694 522.75827 522.75827 Loop time of 349.474 on 1 procs for 1000 steps with 2000 atoms Performance: 0.247 ns/day, 97.076 hours/ns, 2.861 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 349.36 | 349.36 | 349.36 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024299 | 0.024299 | 0.024299 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.081336 | 0.081336 | 0.081336 | 0.0 | 0.02 Other | | 0.01053 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219430 ave 219430 max 219430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219430 Ave neighs/atom = 109.715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.897326367918, Press = 0.975299177113668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -21530.767 -21530.767 -21615.421 -21615.421 327.62027 327.62027 32051.694 32051.694 522.75827 522.75827 94000 -21535.106 -21535.106 -21618.982 -21618.982 324.60712 324.60712 32102.187 32102.187 -3817.4179 -3817.4179 Loop time of 350.45 on 1 procs for 1000 steps with 2000 atoms Performance: 0.247 ns/day, 97.347 hours/ns, 2.853 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 350.33 | 350.33 | 350.33 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0243 | 0.0243 | 0.0243 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.081123 | 0.081123 | 0.081123 | 0.0 | 0.02 Other | | 0.01054 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218846 ave 218846 max 218846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218846 Ave neighs/atom = 109.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.881041655747, Press = 1.43007588133305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -21535.106 -21535.106 -21618.982 -21618.982 324.60712 324.60712 32102.187 32102.187 -3817.4179 -3817.4179 95000 -21529.646 -21529.646 -21613.982 -21613.982 326.38673 326.38673 32097.839 32097.839 -2465.2726 -2465.2726 Loop time of 351.975 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 97.771 hours/ns, 2.841 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 351.86 | 351.86 | 351.86 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024148 | 0.024148 | 0.024148 | 0.0 | 0.01 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.081479 | 0.081479 | 0.081479 | 0.0 | 0.02 Other | | 0.01057 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218772 ave 218772 max 218772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218772 Ave neighs/atom = 109.386 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.85535897945, Press = 0.450041952079907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -21529.646 -21529.646 -21613.982 -21613.982 326.38673 326.38673 32097.839 32097.839 -2465.2726 -2465.2726 96000 -21530.645 -21530.645 -21616.335 -21616.335 331.63027 331.63027 32077.277 32077.277 -1505.3042 -1505.3042 Loop time of 349.657 on 1 procs for 1000 steps with 2000 atoms Performance: 0.247 ns/day, 97.127 hours/ns, 2.860 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 349.54 | 349.54 | 349.54 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0241 | 0.0241 | 0.0241 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.08084 | 0.08084 | 0.08084 | 0.0 | 0.02 Other | | 0.01048 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218558 ave 218558 max 218558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218558 Ave neighs/atom = 109.279 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.840885493334, Press = -0.0249736025450314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -21530.645 -21530.645 -21616.335 -21616.335 331.63027 331.63027 32077.277 32077.277 -1505.3042 -1505.3042 97000 -21527.637 -21527.637 -21615.93 -21615.93 341.70322 341.70322 32045.131 32045.131 1452.5286 1452.5286 Loop time of 353.631 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.231 hours/ns, 2.828 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 353.51 | 353.51 | 353.51 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024208 | 0.024208 | 0.024208 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.081823 | 0.081823 | 0.081823 | 0.0 | 0.02 Other | | 0.0107 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218826 ave 218826 max 218826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218826 Ave neighs/atom = 109.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.834828793383, Press = 0.193278428535909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -21527.637 -21527.637 -21615.93 -21615.93 341.70322 341.70322 32045.131 32045.131 1452.5286 1452.5286 98000 -21530.436 -21530.436 -21616.066 -21616.066 331.39924 331.39924 32043.028 32043.028 1247.1653 1247.1653 Loop time of 354.268 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.408 hours/ns, 2.823 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 354.15 | 354.15 | 354.15 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024301 | 0.024301 | 0.024301 | 0.0 | 0.01 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.08152 | 0.08152 | 0.08152 | 0.0 | 0.02 Other | | 0.01056 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219112 ave 219112 max 219112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219112 Ave neighs/atom = 109.556 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.843012699151, Press = 0.885082923781763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -21530.436 -21530.436 -21616.066 -21616.066 331.39924 331.39924 32043.028 32043.028 1247.1653 1247.1653 99000 -21530.669 -21530.669 -21616.192 -21616.192 330.98134 330.98134 32076.49 32076.49 -1131.8269 -1131.8269 Loop time of 351.68 on 1 procs for 1000 steps with 2000 atoms Performance: 0.246 ns/day, 97.689 hours/ns, 2.843 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 351.56 | 351.56 | 351.56 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024149 | 0.024149 | 0.024149 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.081461 | 0.081461 | 0.081461 | 0.0 | 0.02 Other | | 0.01065 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219032 ave 219032 max 219032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219032 Ave neighs/atom = 109.516 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.88049485369, Press = 0.796881698537841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -21530.669 -21530.669 -21616.192 -21616.192 330.98134 330.98134 32076.49 32076.49 -1131.8269 -1131.8269 100000 -21527.874 -21527.874 -21612.866 -21612.866 328.92777 328.92777 32114.491 32114.491 -3731.5039 -3731.5039 Loop time of 351.955 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 97.765 hours/ns, 2.841 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 351.84 | 351.84 | 351.84 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024331 | 0.024331 | 0.024331 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.081333 | 0.081333 | 0.081333 | 0.0 | 0.02 Other | | 0.01069 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219016 ave 219016 max 219016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219016 Ave neighs/atom = 109.508 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.884088474062, Press = -0.00671272124963905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -21527.874 -21527.874 -21612.866 -21612.866 328.92777 328.92777 32114.491 32114.491 -3731.5039 -3731.5039 101000 -21531.186 -21531.186 -21617.298 -21617.298 333.26295 333.26295 32066.576 32066.576 -419.2303 -419.2303 Loop time of 347.212 on 1 procs for 1000 steps with 2000 atoms Performance: 0.249 ns/day, 96.448 hours/ns, 2.880 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 347.1 | 347.1 | 347.1 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024003 | 0.024003 | 0.024003 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.080577 | 0.080577 | 0.080577 | 0.0 | 0.02 Other | | 0.01058 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218226 ave 218226 max 218226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218226 Ave neighs/atom = 109.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.898631830074, Press = -0.296924305937622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -21531.186 -21531.186 -21617.298 -21617.298 333.26295 333.26295 32066.576 32066.576 -419.2303 -419.2303 102000 -21529.518 -21529.518 -21617.546 -21617.546 340.67943 340.67943 32039.698 32039.698 1579.0669 1579.0669 Loop time of 353.643 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.234 hours/ns, 2.828 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 353.53 | 353.53 | 353.53 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024284 | 0.024284 | 0.024284 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.080967 | 0.080967 | 0.080967 | 0.0 | 0.02 Other | | 0.01057 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219014 ave 219014 max 219014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219014 Ave neighs/atom = 109.507 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.895826047831, Press = 0.234767184261475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -21529.518 -21529.518 -21617.546 -21617.546 340.67943 340.67943 32039.698 32039.698 1579.0669 1579.0669 103000 -21532.732 -21532.732 -21618.802 -21618.802 333.10223 333.10223 32027.587 32027.587 2444.609 2444.609 Loop time of 350.908 on 1 procs for 1000 steps with 2000 atoms Performance: 0.246 ns/day, 97.474 hours/ns, 2.850 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 350.79 | 350.79 | 350.79 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024055 | 0.024055 | 0.024055 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.080969 | 0.080969 | 0.080969 | 0.0 | 0.02 Other | | 0.01054 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219302 ave 219302 max 219302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219302 Ave neighs/atom = 109.651 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.887910184298, Press = 0.662549255647815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -21532.732 -21532.732 -21618.802 -21618.802 333.10223 333.10223 32027.587 32027.587 2444.609 2444.609 104000 -21529.763 -21529.763 -21616.51 -21616.51 335.71818 335.71818 32047.303 32047.303 1246.1308 1246.1308 Loop time of 355.822 on 1 procs for 1000 steps with 2000 atoms Performance: 0.243 ns/day, 98.839 hours/ns, 2.810 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 355.71 | 355.71 | 355.71 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024288 | 0.024288 | 0.024288 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.08157 | 0.08157 | 0.08157 | 0.0 | 0.02 Other | | 0.01066 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219644 ave 219644 max 219644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219644 Ave neighs/atom = 109.822 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.888735049142, Press = 1.0003696869309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -21529.763 -21529.763 -21616.51 -21616.51 335.71818 335.71818 32047.303 32047.303 1246.1308 1246.1308 105000 -21527.705 -21527.705 -21615.923 -21615.923 341.41148 341.41148 32068.744 32068.744 -497.80301 -497.80301 Loop time of 354.341 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.428 hours/ns, 2.822 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 354.22 | 354.22 | 354.22 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024426 | 0.024426 | 0.024426 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.081611 | 0.081611 | 0.081611 | 0.0 | 0.02 Other | | 0.01062 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219130 ave 219130 max 219130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219130 Ave neighs/atom = 109.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.904481013398, Press = 0.861764969302153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -21527.705 -21527.705 -21615.923 -21615.923 341.41148 341.41148 32068.744 32068.744 -497.80301 -497.80301 106000 -21531.535 -21531.535 -21616.423 -21616.423 328.52754 328.52754 32077.592 32077.592 -1346.6997 -1346.6997 Loop time of 351.049 on 1 procs for 1000 steps with 2000 atoms Performance: 0.246 ns/day, 97.514 hours/ns, 2.849 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 350.93 | 350.93 | 350.93 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024077 | 0.024077 | 0.024077 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.081437 | 0.081437 | 0.081437 | 0.0 | 0.02 Other | | 0.01052 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218862 ave 218862 max 218862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218862 Ave neighs/atom = 109.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.910505122449, Press = 0.372835937369204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -21531.535 -21531.535 -21616.423 -21616.423 328.52754 328.52754 32077.592 32077.592 -1346.6997 -1346.6997 107000 -21528.507 -21528.507 -21615.648 -21615.648 337.24636 337.24636 32067.733 32067.733 -397.4861 -397.4861 Loop time of 353.941 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.317 hours/ns, 2.825 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 353.82 | 353.82 | 353.82 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024271 | 0.024271 | 0.024271 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.08158 | 0.08158 | 0.08158 | 0.0 | 0.02 Other | | 0.01061 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218802 ave 218802 max 218802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218802 Ave neighs/atom = 109.401 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.920568726683, Press = 0.211658994986941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -21528.507 -21528.507 -21615.648 -21615.648 337.24636 337.24636 32067.733 32067.733 -397.4861 -397.4861 108000 -21532.325 -21532.325 -21617.877 -21617.877 331.09519 331.09519 32048.268 32048.268 677.88395 677.88395 Loop time of 355.347 on 1 procs for 1000 steps with 2000 atoms Performance: 0.243 ns/day, 98.707 hours/ns, 2.814 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 355.23 | 355.23 | 355.23 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024339 | 0.024339 | 0.024339 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.081353 | 0.081353 | 0.081353 | 0.0 | 0.02 Other | | 0.01055 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218752 ave 218752 max 218752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218752 Ave neighs/atom = 109.376 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.903598346379, Press = 0.387745935280243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -21532.325 -21532.325 -21617.877 -21617.877 331.09519 331.09519 32048.268 32048.268 677.88395 677.88395 109000 -21532.615 -21532.615 -21617.177 -21617.177 327.26462 327.26462 32040.502 32040.502 1483.5688 1483.5688 Loop time of 351.942 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 97.762 hours/ns, 2.841 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 351.83 | 351.83 | 351.83 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024239 | 0.024239 | 0.024239 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.080527 | 0.080527 | 0.080527 | 0.0 | 0.02 Other | | 0.01042 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219202 ave 219202 max 219202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219202 Ave neighs/atom = 109.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.910725717942, Press = 0.424711170101711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -21532.615 -21532.615 -21617.177 -21617.177 327.26462 327.26462 32040.502 32040.502 1483.5688 1483.5688 110000 -21528.056 -21528.056 -21614.299 -21614.299 333.76842 333.76842 32061.766 32061.766 17.672413 17.672413 Loop time of 354.061 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.350 hours/ns, 2.824 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 353.94 | 353.94 | 353.94 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024227 | 0.024227 | 0.024227 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.081733 | 0.081733 | 0.081733 | 0.0 | 0.02 Other | | 0.01061 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219302 ave 219302 max 219302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219302 Ave neighs/atom = 109.651 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.922393239846, Press = 0.48295918269057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -21528.056 -21528.056 -21614.299 -21614.299 333.76842 333.76842 32061.766 32061.766 17.672413 17.672413 111000 -21531.212 -21531.212 -21618.058 -21618.058 336.10165 336.10165 32066.634 32066.634 -788.46339 -788.46339 Loop time of 351.053 on 1 procs for 1000 steps with 2000 atoms Performance: 0.246 ns/day, 97.515 hours/ns, 2.849 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 350.94 | 350.94 | 350.94 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024179 | 0.024179 | 0.024179 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.081415 | 0.081415 | 0.081415 | 0.0 | 0.02 Other | | 0.01065 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218882 ave 218882 max 218882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218882 Ave neighs/atom = 109.441 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.916937352883, Press = 0.271826030228229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -21531.212 -21531.212 -21618.058 -21618.058 336.10165 336.10165 32066.634 32066.634 -788.46339 -788.46339 112000 -21531.029 -21531.029 -21615.312 -21615.312 326.18555 326.18555 32058.462 32058.462 197.68021 197.68021 Loop time of 352.097 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 97.805 hours/ns, 2.840 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 351.98 | 351.98 | 351.98 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024222 | 0.024222 | 0.024222 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.081038 | 0.081038 | 0.081038 | 0.0 | 0.02 Other | | 0.01059 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219078 ave 219078 max 219078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219078 Ave neighs/atom = 109.539 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.906520114638, Press = -0.0394457664754693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -21531.029 -21531.029 -21615.312 -21615.312 326.18555 326.18555 32058.462 32058.462 197.68021 197.68021 113000 -21529.851 -21529.851 -21616.727 -21616.727 336.21889 336.21889 32019.575 32019.575 3240.6231 3240.6231 Loop time of 352.552 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 97.931 hours/ns, 2.836 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 352.44 | 352.44 | 352.44 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024414 | 0.024414 | 0.024414 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.08161 | 0.08161 | 0.08161 | 0.0 | 0.02 Other | | 0.01078 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218964 ave 218964 max 218964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218964 Ave neighs/atom = 109.482 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.879298564542, Press = 0.107298360725666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -21529.851 -21529.851 -21616.727 -21616.727 336.21889 336.21889 32019.575 32019.575 3240.6231 3240.6231 114000 -21532.835 -21532.835 -21617.942 -21617.942 329.37251 329.37251 32012.31 32012.31 3443.7818 3443.7818 Loop time of 348.579 on 1 procs for 1000 steps with 2000 atoms Performance: 0.248 ns/day, 96.827 hours/ns, 2.869 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 348.46 | 348.46 | 348.46 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024109 | 0.024109 | 0.024109 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.080805 | 0.080805 | 0.080805 | 0.0 | 0.02 Other | | 0.01048 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219428 ave 219428 max 219428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219428 Ave neighs/atom = 109.714 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.878882354635, Press = 0.779214240213252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -21532.835 -21532.835 -21617.942 -21617.942 329.37251 329.37251 32012.31 32012.31 3443.7818 3443.7818 115000 -21529.167 -21529.167 -21617.121 -21617.121 340.39086 340.39086 32065.542 32065.542 -349.14001 -349.14001 Loop time of 353.305 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 98.140 hours/ns, 2.830 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 353.19 | 353.19 | 353.19 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02422 | 0.02422 | 0.02422 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084388 | 0.084388 | 0.084388 | 0.0 | 0.02 Other | | 0.0106 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219446 ave 219446 max 219446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219446 Ave neighs/atom = 109.723 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.887005424765, Press = 0.697720915908362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -21529.167 -21529.167 -21617.121 -21617.121 340.39086 340.39086 32065.542 32065.542 -349.14001 -349.14001 116000 -21533.141 -21533.141 -21618.741 -21618.741 331.28096 331.28096 32067.112 32067.112 -1068.9228 -1068.9228 Loop time of 350.755 on 1 procs for 1000 steps with 2000 atoms Performance: 0.246 ns/day, 97.432 hours/ns, 2.851 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 350.64 | 350.64 | 350.64 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024266 | 0.024266 | 0.024266 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.081011 | 0.081011 | 0.081011 | 0.0 | 0.02 Other | | 0.01065 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219082 ave 219082 max 219082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219082 Ave neighs/atom = 109.541 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.883624057861, Press = 0.475223851667261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -21533.141 -21533.141 -21618.741 -21618.741 331.28096 331.28096 32067.112 32067.112 -1068.9228 -1068.9228 117000 -21532.113 -21532.113 -21617.707 -21617.707 331.25727 331.25727 32060.843 32060.843 -475.58098 -475.58098 Loop time of 352.521 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 97.922 hours/ns, 2.837 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 352.4 | 352.4 | 352.4 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024144 | 0.024144 | 0.024144 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.081133 | 0.081133 | 0.081133 | 0.0 | 0.02 Other | | 0.01056 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219040 ave 219040 max 219040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219040 Ave neighs/atom = 109.52 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.894473031976, Press = 0.261978987535037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -21532.113 -21532.113 -21617.707 -21617.707 331.25727 331.25727 32060.843 32060.843 -475.58098 -475.58098 118000 -21527.732 -21527.732 -21617.047 -21617.047 345.65705 345.65705 32071.475 32071.475 -871.77896 -871.77896 Loop time of 352.449 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 97.902 hours/ns, 2.837 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 352.33 | 352.33 | 352.33 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02415 | 0.02415 | 0.02415 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.081245 | 0.081245 | 0.081245 | 0.0 | 0.02 Other | | 0.01051 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219158 ave 219158 max 219158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219158 Ave neighs/atom = 109.579 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.909870772534, Press = 0.13665595416442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -21527.732 -21527.732 -21617.047 -21617.047 345.65705 345.65705 32071.475 32071.475 -871.77896 -871.77896 119000 -21533.91 -21533.91 -21617.984 -21617.984 325.37434 325.37434 32044.172 32044.172 869.10785 869.10785 Loop time of 349.517 on 1 procs for 1000 steps with 2000 atoms Performance: 0.247 ns/day, 97.088 hours/ns, 2.861 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 349.4 | 349.4 | 349.4 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024179 | 0.024179 | 0.024179 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.081144 | 0.081144 | 0.081144 | 0.0 | 0.02 Other | | 0.01046 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219036 ave 219036 max 219036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219036 Ave neighs/atom = 109.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.903931143342, Press = 0.381413722007589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -21533.91 -21533.91 -21617.984 -21617.984 325.37434 325.37434 32044.172 32044.172 869.10785 869.10785 120000 -21529.509 -21529.509 -21615.828 -21615.828 334.06364 334.06364 32060.015 32060.015 140.52145 140.52145 Loop time of 351.491 on 1 procs for 1000 steps with 2000 atoms Performance: 0.246 ns/day, 97.636 hours/ns, 2.845 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 351.38 | 351.38 | 351.38 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024251 | 0.024251 | 0.024251 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.081103 | 0.081103 | 0.081103 | 0.0 | 0.02 Other | | 0.01061 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219188 ave 219188 max 219188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219188 Ave neighs/atom = 109.594 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.884824509601, Press = 0.753113979029036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -21529.509 -21529.509 -21615.828 -21615.828 334.06364 334.06364 32060.015 32060.015 140.52145 140.52145 121000 -21531.37 -21531.37 -21616.634 -21616.634 329.97831 329.97831 32086.589 32086.589 -2153.4693 -2153.4693 Loop time of 352.948 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 98.041 hours/ns, 2.833 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 352.83 | 352.83 | 352.83 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024305 | 0.024305 | 0.024305 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.081704 | 0.081704 | 0.081704 | 0.0 | 0.02 Other | | 0.01072 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218860 ave 218860 max 218860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218860 Ave neighs/atom = 109.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.892086036536, Press = 0.368883866132703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -21531.37 -21531.37 -21616.634 -21616.634 329.97831 329.97831 32086.589 32086.589 -2153.4693 -2153.4693 122000 -21526.845 -21526.845 -21614.799 -21614.799 340.39197 340.39197 32102.51 32102.51 -3081.4403 -3081.4403 Loop time of 356.931 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.147 hours/ns, 2.802 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 356.81 | 356.81 | 356.81 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024456 | 0.024456 | 0.024456 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.084514 | 0.084514 | 0.084514 | 0.0 | 0.02 Other | | 0.01072 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218856 ave 218856 max 218856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218856 Ave neighs/atom = 109.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.917025655018, Press = -0.0686040115830012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -21526.845 -21526.845 -21614.799 -21614.799 340.39197 340.39197 32102.51 32102.51 -3081.4403 -3081.4403 123000 -21531.559 -21531.559 -21616.986 -21616.986 330.61019 330.61019 32051.492 32051.492 700.03601 700.03601 Loop time of 353.053 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 98.070 hours/ns, 2.832 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 352.94 | 352.94 | 352.94 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024425 | 0.024425 | 0.024425 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.081861 | 0.081861 | 0.081861 | 0.0 | 0.02 Other | | 0.01079 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218428 ave 218428 max 218428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218428 Ave neighs/atom = 109.214 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.921232971345, Press = -0.39257104473536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -21531.559 -21531.559 -21616.986 -21616.986 330.61019 330.61019 32051.492 32051.492 700.03601 700.03601 124000 -21530.998 -21530.998 -21617.256 -21617.256 333.82985 333.82985 31994.566 31994.566 5080.6157 5080.6157 Loop time of 351.084 on 1 procs for 1000 steps with 2000 atoms Performance: 0.246 ns/day, 97.523 hours/ns, 2.848 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 350.97 | 350.97 | 350.97 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024233 | 0.024233 | 0.024233 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.080828 | 0.080828 | 0.080828 | 0.0 | 0.02 Other | | 0.0106 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219246 ave 219246 max 219246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219246 Ave neighs/atom = 109.623 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.922915234466, Press = 0.17441431981497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -21530.998 -21530.998 -21617.256 -21617.256 333.82985 333.82985 31994.566 31994.566 5080.6157 5080.6157 125000 -21530.175 -21530.175 -21617.183 -21617.183 336.72936 336.72936 32042.439 32042.439 1284.7742 1284.7742 Loop time of 349.287 on 1 procs for 1000 steps with 2000 atoms Performance: 0.247 ns/day, 97.024 hours/ns, 2.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 349.17 | 349.17 | 349.17 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024236 | 0.024236 | 0.024236 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.081613 | 0.081613 | 0.081613 | 0.0 | 0.02 Other | | 0.01068 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219578 ave 219578 max 219578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219578 Ave neighs/atom = 109.789 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.897155454414, Press = 0.611560766126396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -21530.175 -21530.175 -21617.183 -21617.183 336.72936 336.72936 32042.439 32042.439 1284.7742 1284.7742 126000 -21534.881 -21534.881 -21617.839 -21617.839 321.05641 321.05641 32058.2 32058.2 -228.36257 -228.36257 Loop time of 353.15 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 98.097 hours/ns, 2.832 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 353.03 | 353.03 | 353.03 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024374 | 0.024374 | 0.024374 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.081537 | 0.081537 | 0.081537 | 0.0 | 0.02 Other | | 0.01071 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219076 ave 219076 max 219076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219076 Ave neighs/atom = 109.538 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.885317755012, Press = 0.469262400759931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -21534.881 -21534.881 -21617.839 -21617.839 321.05641 321.05641 32058.2 32058.2 -228.36257 -228.36257 127000 -21529.728 -21529.728 -21614.033 -21614.033 326.26871 326.26871 32059.108 32059.108 322.28442 322.28442 Loop time of 354.413 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.448 hours/ns, 2.822 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 354.3 | 354.3 | 354.3 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024297 | 0.024297 | 0.024297 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.081399 | 0.081399 | 0.081399 | 0.0 | 0.02 Other | | 0.01067 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219130 ave 219130 max 219130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219130 Ave neighs/atom = 109.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.875102739832, Press = 0.280498666585458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -21529.728 -21529.728 -21614.033 -21614.033 326.26871 326.26871 32059.108 32059.108 322.28442 322.28442 128000 -21524.704 -21524.704 -21614.11 -21614.11 346.00956 346.00956 32076.364 32076.364 -868.41224 -868.41224 Loop time of 357.489 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.302 hours/ns, 2.797 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 357.37 | 357.37 | 357.37 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024323 | 0.024323 | 0.024323 | 0.0 | 0.01 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.081542 | 0.081542 | 0.081542 | 0.0 | 0.02 Other | | 0.01084 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218904 ave 218904 max 218904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218904 Ave neighs/atom = 109.452 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.881976580945, Press = 0.199951545810279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -21524.704 -21524.704 -21614.11 -21614.11 346.00956 346.00956 32076.364 32076.364 -868.41224 -868.41224 129000 -21531.881 -21531.881 -21616.572 -21616.572 327.76231 327.76231 32035.863 32035.863 2034.1081 2034.1081 Loop time of 354.682 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.523 hours/ns, 2.819 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 354.57 | 354.57 | 354.57 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024313 | 0.024313 | 0.024313 | 0.0 | 0.01 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.081667 | 0.081667 | 0.081667 | 0.0 | 0.02 Other | | 0.0106 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218798 ave 218798 max 218798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218798 Ave neighs/atom = 109.399 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.905413356359, Press = 0.111078251896469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -21531.881 -21531.881 -21616.572 -21616.572 327.76231 327.76231 32035.863 32035.863 2034.1081 2034.1081 130000 -21530.593 -21530.593 -21617.86 -21617.86 337.73491 337.73491 32038.205 32038.205 1516.5685 1516.5685 Loop time of 350.439 on 1 procs for 1000 steps with 2000 atoms Performance: 0.247 ns/day, 97.344 hours/ns, 2.854 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 350.32 | 350.32 | 350.32 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024246 | 0.024246 | 0.024246 | 0.0 | 0.01 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.081 | 0.081 | 0.081 | 0.0 | 0.02 Other | | 0.01056 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219146 ave 219146 max 219146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219146 Ave neighs/atom = 109.573 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.923228913196, Press = 0.494140553660527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -21530.593 -21530.593 -21617.86 -21617.86 337.73491 337.73491 32038.205 32038.205 1516.5685 1516.5685 131000 -21533.147 -21533.147 -21614.683 -21614.683 315.5535 315.5535 32058.656 32058.656 233.24989 233.24989 Loop time of 351.964 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 97.768 hours/ns, 2.841 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 351.85 | 351.85 | 351.85 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024249 | 0.024249 | 0.024249 | 0.0 | 0.01 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.082042 | 0.082042 | 0.082042 | 0.0 | 0.02 Other | | 0.01069 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219210 ave 219210 max 219210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219210 Ave neighs/atom = 109.605 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.939137253749, Press = 0.726310977631821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -21533.147 -21533.147 -21614.683 -21614.683 315.5535 315.5535 32058.656 32058.656 233.24989 233.24989 132000 -21531.069 -21531.069 -21616.372 -21616.372 330.1332 330.1332 32118.081 32118.081 -4523.5549 -4523.5549 Loop time of 353.261 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 98.128 hours/ns, 2.831 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 353.14 | 353.14 | 353.14 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024314 | 0.024314 | 0.024314 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.083807 | 0.083807 | 0.083807 | 0.0 | 0.02 Other | | 0.01073 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218808 ave 218808 max 218808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218808 Ave neighs/atom = 109.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.927967797175, Press = 0.502629990116364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -21531.069 -21531.069 -21616.372 -21616.372 330.1332 330.1332 32118.081 32118.081 -4523.5549 -4523.5549 133000 -21528.73 -21528.73 -21613.803 -21613.803 329.2388 329.2388 32085.475 32085.475 -1614.3977 -1614.3977 Loop time of 353.837 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.288 hours/ns, 2.826 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 353.72 | 353.72 | 353.72 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024399 | 0.024399 | 0.024399 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.081356 | 0.081356 | 0.081356 | 0.0 | 0.02 Other | | 0.01062 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218568 ave 218568 max 218568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218568 Ave neighs/atom = 109.284 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.923963296519, Press = 0.0575033635039128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -21528.73 -21528.73 -21613.803 -21613.803 329.2388 329.2388 32085.475 32085.475 -1614.3977 -1614.3977 134000 -21536.319 -21536.319 -21620.206 -21620.206 324.65269 324.65269 32048.496 32048.496 106.13722 106.13722 Loop time of 351.891 on 1 procs for 1000 steps with 2000 atoms Performance: 0.246 ns/day, 97.748 hours/ns, 2.842 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 351.77 | 351.77 | 351.77 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024593 | 0.024593 | 0.024593 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.081511 | 0.081511 | 0.081511 | 0.0 | 0.02 Other | | 0.01061 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218570 ave 218570 max 218570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218570 Ave neighs/atom = 109.285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.907197828622, Press = 0.0472040834787468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -21536.319 -21536.319 -21620.206 -21620.206 324.65269 324.65269 32048.496 32048.496 106.13722 106.13722 135000 -21529.717 -21529.717 -21616.823 -21616.823 337.11037 337.11037 32040.736 32040.736 1553.8295 1553.8295 Loop time of 350.96 on 1 procs for 1000 steps with 2000 atoms Performance: 0.246 ns/day, 97.489 hours/ns, 2.849 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 350.84 | 350.84 | 350.84 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02418 | 0.02418 | 0.02418 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.081814 | 0.081814 | 0.081814 | 0.0 | 0.02 Other | | 0.01064 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219298 ave 219298 max 219298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219298 Ave neighs/atom = 109.649 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.904124271845, Press = 0.358502435112663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -21529.717 -21529.717 -21616.823 -21616.823 337.11037 337.11037 32040.736 32040.736 1553.8295 1553.8295 136000 -21529.271 -21529.271 -21615.08 -21615.08 332.08945 332.08945 32039.661 32039.661 1805.821 1805.821 Loop time of 355.039 on 1 procs for 1000 steps with 2000 atoms Performance: 0.243 ns/day, 98.622 hours/ns, 2.817 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 354.92 | 354.92 | 354.92 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024353 | 0.024353 | 0.024353 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.081635 | 0.081635 | 0.081635 | 0.0 | 0.02 Other | | 0.01071 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219172 ave 219172 max 219172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219172 Ave neighs/atom = 109.586 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.904332969778, Press = 0.653672417906823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -21529.271 -21529.271 -21615.08 -21615.08 332.08945 332.08945 32039.661 32039.661 1805.821 1805.821 137000 -21532.686 -21532.686 -21616.582 -21616.582 324.68917 324.68917 32071.12 32071.12 -1240.4519 -1240.4519 Loop time of 354.597 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.499 hours/ns, 2.820 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 354.48 | 354.48 | 354.48 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024321 | 0.024321 | 0.024321 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.081791 | 0.081791 | 0.081791 | 0.0 | 0.02 Other | | 0.01073 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219082 ave 219082 max 219082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219082 Ave neighs/atom = 109.541 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.915074030686, Press = 0.864784979886384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -21532.686 -21532.686 -21616.582 -21616.582 324.68917 324.68917 32071.12 32071.12 -1240.4519 -1240.4519 138000 -21528.154 -21528.154 -21615.299 -21615.299 337.26203 337.26203 32110.182 32110.182 -3782.6681 -3782.6681 Loop time of 352.086 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 97.802 hours/ns, 2.840 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 351.97 | 351.97 | 351.97 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024286 | 0.024286 | 0.024286 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.081344 | 0.081344 | 0.081344 | 0.0 | 0.02 Other | | 0.01065 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218980 ave 218980 max 218980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218980 Ave neighs/atom = 109.49 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.917801328722, Press = 0.150076724559333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -21528.154 -21528.154 -21615.299 -21615.299 337.26203 337.26203 32110.182 32110.182 -3782.6681 -3782.6681 139000 -21531.194 -21531.194 -21616.735 -21616.735 331.05294 331.05294 32055.892 32055.892 136.57936 136.57936 Loop time of 354.423 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.451 hours/ns, 2.821 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 354.31 | 354.31 | 354.31 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024532 | 0.024532 | 0.024532 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.081933 | 0.081933 | 0.081933 | 0.0 | 0.02 Other | | 0.01069 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218540 ave 218540 max 218540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218540 Ave neighs/atom = 109.27 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.925683000226, Press = 0.169541313228214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -21531.194 -21531.194 -21616.735 -21616.735 331.05294 331.05294 32055.892 32055.892 136.57936 136.57936 140000 -21527.239 -21527.239 -21613.507 -21613.507 333.86404 333.86404 32055.856 32055.856 713.52719 713.52719 Loop time of 353.588 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.219 hours/ns, 2.828 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 353.47 | 353.47 | 353.47 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024961 | 0.024961 | 0.024961 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.080921 | 0.080921 | 0.080921 | 0.0 | 0.02 Other | | 0.0107 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219138 ave 219138 max 219138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219138 Ave neighs/atom = 109.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.94909106728, Press = 0.296434016005837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -21527.239 -21527.239 -21613.507 -21613.507 333.86404 333.86404 32055.856 32055.856 713.52719 713.52719 141000 -21532.258 -21532.258 -21617.792 -21617.792 331.02303 331.02303 32049.291 32049.291 527.52894 527.52894 Loop time of 355.69 on 1 procs for 1000 steps with 2000 atoms Performance: 0.243 ns/day, 98.803 hours/ns, 2.811 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 355.57 | 355.57 | 355.57 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024392 | 0.024392 | 0.024392 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.081521 | 0.081521 | 0.081521 | 0.0 | 0.02 Other | | 0.0107 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218696 ave 218696 max 218696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218696 Ave neighs/atom = 109.348 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.96392940112, Press = 0.499303842258146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -21532.258 -21532.258 -21617.792 -21617.792 331.02303 331.02303 32049.291 32049.291 527.52894 527.52894 142000 -21527.86 -21527.86 -21614.589 -21614.589 335.64961 335.64961 32090.243 32090.243 -2148.2203 -2148.2203 Loop time of 352.221 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 97.839 hours/ns, 2.839 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 352.1 | 352.1 | 352.1 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024267 | 0.024267 | 0.024267 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.081623 | 0.081623 | 0.081623 | 0.0 | 0.02 Other | | 0.01061 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219090 ave 219090 max 219090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219090 Ave neighs/atom = 109.545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.989435548144, Press = 0.734534724224221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -21527.86 -21527.86 -21614.589 -21614.589 335.64961 335.64961 32090.243 32090.243 -2148.2203 -2148.2203 143000 -21532.497 -21532.497 -21616.907 -21616.907 326.67614 326.67614 32118.85 32118.85 -4829.6804 -4829.6804 Loop time of 356.133 on 1 procs for 1000 steps with 2000 atoms Performance: 0.243 ns/day, 98.926 hours/ns, 2.808 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 356.02 | 356.02 | 356.02 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024425 | 0.024425 | 0.024425 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.081924 | 0.081924 | 0.081924 | 0.0 | 0.02 Other | | 0.0107 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218680 ave 218680 max 218680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218680 Ave neighs/atom = 109.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.98570908314, Press = 0.280651924689034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -21532.497 -21532.497 -21616.907 -21616.907 326.67614 326.67614 32118.85 32118.85 -4829.6804 -4829.6804 144000 -21529.2 -21529.2 -21615.288 -21615.288 333.16777 333.16777 32072.344 32072.344 -723.73987 -723.73987 Loop time of 438.69 on 1 procs for 1000 steps with 2000 atoms Performance: 0.197 ns/day, 121.858 hours/ns, 2.280 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 438.55 | 438.55 | 438.55 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024683 | 0.024683 | 0.024683 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10316 | 0.10316 | 0.10316 | 0.0 | 0.02 Other | | 0.01091 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218594 ave 218594 max 218594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218594 Ave neighs/atom = 109.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 32059.9207210511 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0