# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.92180147767067*${_u_distance} variable latticeconst_converted equal 3.92180147767067*1 lattice fcc ${latticeconst_converted} lattice fcc 3.92180147767067 Lattice spacing in x,y,z = 3.9218 3.9218 3.9218 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (39.218 39.218 39.218) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00046587 secs variable mass_converted equal 195.078*${_u_mass} variable mass_converted equal 195.078*1 # specify which KIM Model to use pair_style kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 pair_coeff * * Pt mass 1 ${mass_converted} mass 1 195.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 60319.3728502665 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60319.3728502665/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60319.3728502665/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 60319.3728502665/(1*1*${_u_distance}) variable V0_metal equal 60319.3728502665/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 60319.3728502665*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 60319.3728502665 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -23249.066 -23249.066 -23400.598 -23400.598 293.15 293.15 60319.373 60319.373 2683.1299 2683.1299 1000 -23079.338 -23079.338 -23238.614 -23238.614 308.1307 308.1307 61132.624 61132.624 653.63586 653.63586 Loop time of 72.5549 on 1 procs for 1000 steps with 4000 atoms Performance: 1.191 ns/day, 20.154 hours/ns, 13.783 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.08 | 72.08 | 72.08 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09931 | 0.09931 | 0.09931 | 0.0 | 0.14 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.33612 | 0.33612 | 0.33612 | 0.0 | 0.46 Other | | 0.0397 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -23079.338 -23079.338 -23238.614 -23238.614 308.1307 308.1307 61132.624 61132.624 653.63586 653.63586 2000 -23098.001 -23098.001 -23249.733 -23249.733 293.53566 293.53566 61126.657 61126.657 -1467.4474 -1467.4474 Loop time of 71.8482 on 1 procs for 1000 steps with 4000 atoms Performance: 1.203 ns/day, 19.958 hours/ns, 13.918 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.211 | 71.211 | 71.211 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13988 | 0.13988 | 0.13988 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4673 | 0.4673 | 0.4673 | 0.0 | 0.65 Other | | 0.03043 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534300 ave 534300 max 534300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534300 Ave neighs/atom = 133.575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -23098.001 -23098.001 -23249.733 -23249.733 293.53566 293.53566 61126.657 61126.657 -1467.4474 -1467.4474 3000 -23086.248 -23086.248 -23241.407 -23241.407 300.16551 300.16551 61139.87 61139.87 -132.33363 -132.33363 Loop time of 69.1216 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.200 hours/ns, 14.467 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.679 | 68.679 | 68.679 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060246 | 0.060246 | 0.060246 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.31745 | 0.31745 | 0.31745 | 0.0 | 0.46 Other | | 0.06463 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534834 ave 534834 max 534834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534834 Ave neighs/atom = 133.708 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -23086.248 -23086.248 -23241.407 -23241.407 300.16551 300.16551 61139.87 61139.87 -132.33363 -132.33363 4000 -23099.271 -23099.271 -23247.915 -23247.915 287.5619 287.5619 61116.536 61116.536 -673.13267 -673.13267 Loop time of 67.0432 on 1 procs for 1000 steps with 4000 atoms Performance: 1.289 ns/day, 18.623 hours/ns, 14.916 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.486 | 66.486 | 66.486 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059655 | 0.059655 | 0.059655 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43717 | 0.43717 | 0.43717 | 0.0 | 0.65 Other | | 0.06 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534554 ave 534554 max 534554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534554 Ave neighs/atom = 133.638 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -23099.271 -23099.271 -23247.915 -23247.915 287.5619 287.5619 61116.536 61116.536 -673.13267 -673.13267 5000 -23086.936 -23086.936 -23243.386 -23243.386 302.66217 302.66217 61104.609 61104.609 1079.8037 1079.8037 Loop time of 78.5428 on 1 procs for 1000 steps with 4000 atoms Performance: 1.100 ns/day, 21.817 hours/ns, 12.732 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.998 | 77.998 | 77.998 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13896 | 0.13896 | 0.13896 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38635 | 0.38635 | 0.38635 | 0.0 | 0.49 Other | | 0.01981 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534918 ave 534918 max 534918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534918 Ave neighs/atom = 133.73 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 295.450668119493, Press = -185.758433333841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -23086.936 -23086.936 -23243.386 -23243.386 302.66217 302.66217 61104.609 61104.609 1079.8037 1079.8037 6000 -23096.509 -23096.509 -23245.558 -23245.558 288.34614 288.34614 61096.501 61096.501 639.03329 639.03329 Loop time of 80.5131 on 1 procs for 1000 steps with 4000 atoms Performance: 1.073 ns/day, 22.365 hours/ns, 12.420 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.004 | 80.004 | 80.004 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12895 | 0.12895 | 0.12895 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32058 | 0.32058 | 0.32058 | 0.0 | 0.40 Other | | 0.05975 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534686 ave 534686 max 534686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534686 Ave neighs/atom = 133.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.758160095314, Press = -16.4448554893731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -23096.509 -23096.509 -23245.558 -23245.558 288.34614 288.34614 61096.501 61096.501 639.03329 639.03329 7000 -23090.182 -23090.182 -23242.832 -23242.832 295.31186 295.31186 61168.442 61168.442 -1806.6035 -1806.6035 Loop time of 70.2242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.230 ns/day, 19.507 hours/ns, 14.240 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.67 | 69.67 | 69.67 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13935 | 0.13935 | 0.13935 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39488 | 0.39488 | 0.39488 | 0.0 | 0.56 Other | | 0.01985 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534728 ave 534728 max 534728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534728 Ave neighs/atom = 133.682 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.168998155298, Press = 0.848197213829229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -23090.182 -23090.182 -23242.832 -23242.832 295.31186 295.31186 61168.442 61168.442 -1806.6035 -1806.6035 8000 -23093.822 -23093.822 -23244.698 -23244.698 291.88009 291.88009 61121.801 61121.801 -188.92123 -188.92123 Loop time of 71.0758 on 1 procs for 1000 steps with 4000 atoms Performance: 1.216 ns/day, 19.743 hours/ns, 14.069 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.478 | 70.478 | 70.478 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078833 | 0.078833 | 0.078833 | 0.0 | 0.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.47938 | 0.47938 | 0.47938 | 0.0 | 0.67 Other | | 0.0399 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534634 ave 534634 max 534634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534634 Ave neighs/atom = 133.659 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.317608868644, Press = -13.6436064480048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -23093.822 -23093.822 -23244.698 -23244.698 291.88009 291.88009 61121.801 61121.801 -188.92123 -188.92123 9000 -23093.101 -23093.101 -23246.491 -23246.491 296.74359 296.74359 61134.808 61134.808 -1049.3231 -1049.3231 Loop time of 73.9036 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.529 hours/ns, 13.531 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.464 | 73.464 | 73.464 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079163 | 0.079163 | 0.079163 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32038 | 0.32038 | 0.32038 | 0.0 | 0.43 Other | | 0.03958 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534686 ave 534686 max 534686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534686 Ave neighs/atom = 133.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.016178346875, Press = -12.7411524738119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -23093.101 -23093.101 -23246.491 -23246.491 296.74359 296.74359 61134.808 61134.808 -1049.3231 -1049.3231 10000 -23097.827 -23097.827 -23245.895 -23245.895 286.44834 286.44834 61118.568 61118.568 -329.22515 -329.22515 Loop time of 62.8556 on 1 procs for 1000 steps with 4000 atoms Performance: 1.375 ns/day, 17.460 hours/ns, 15.909 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.488 | 62.488 | 62.488 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039095 | 0.039095 | 0.039095 | 0.0 | 0.06 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.30904 | 0.30904 | 0.30904 | 0.0 | 0.49 Other | | 0.01973 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534666 ave 534666 max 534666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534666 Ave neighs/atom = 133.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.045226087985, Press = -16.3205003422013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -23097.827 -23097.827 -23245.895 -23245.895 286.44834 286.44834 61118.568 61118.568 -329.22515 -329.22515 11000 -23092.295 -23092.295 -23241.532 -23241.532 288.70877 288.70877 61161.089 61161.089 -1232.5846 -1232.5846 Loop time of 63.7341 on 1 procs for 1000 steps with 4000 atoms Performance: 1.356 ns/day, 17.704 hours/ns, 15.690 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.299 | 63.299 | 63.299 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038568 | 0.038568 | 0.038568 | 0.0 | 0.06 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35643 | 0.35643 | 0.35643 | 0.0 | 0.56 Other | | 0.03969 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534676 ave 534676 max 534676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534676 Ave neighs/atom = 133.669 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.034416895583, Press = -6.72926316685327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -23092.295 -23092.295 -23241.532 -23241.532 288.70877 288.70877 61161.089 61161.089 -1232.5846 -1232.5846 12000 -23098.915 -23098.915 -23246.069 -23246.069 284.6789 284.6789 61132.138 61132.138 -972.94678 -972.94678 Loop time of 72.4664 on 1 procs for 1000 steps with 4000 atoms Performance: 1.192 ns/day, 20.130 hours/ns, 13.800 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.998 | 71.998 | 71.998 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12984 | 0.12984 | 0.12984 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29873 | 0.29873 | 0.29873 | 0.0 | 0.41 Other | | 0.03977 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534454 ave 534454 max 534454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534454 Ave neighs/atom = 133.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.195168081317, Press = -0.746704369160765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -23098.915 -23098.915 -23246.069 -23246.069 284.6789 284.6789 61132.138 61132.138 -972.94678 -972.94678 13000 -23090.615 -23090.615 -23245.238 -23245.238 299.12915 299.12915 61099.116 61099.116 756.77197 756.77197 Loop time of 73.1101 on 1 procs for 1000 steps with 4000 atoms Performance: 1.182 ns/day, 20.308 hours/ns, 13.678 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.633 | 72.633 | 72.633 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078821 | 0.078821 | 0.078821 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34881 | 0.34881 | 0.34881 | 0.0 | 0.48 Other | | 0.04968 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534600 ave 534600 max 534600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534600 Ave neighs/atom = 133.65 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.182854567362, Press = -1.41246431773665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -23090.615 -23090.615 -23245.238 -23245.238 299.12915 299.12915 61099.116 61099.116 756.77197 756.77197 14000 -23095.554 -23095.554 -23245.413 -23245.413 289.91193 289.91193 61084.141 61084.141 1373.1046 1373.1046 Loop time of 72.5259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.191 ns/day, 20.146 hours/ns, 13.788 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.098 | 72.098 | 72.098 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038768 | 0.038768 | 0.038768 | 0.0 | 0.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31985 | 0.31985 | 0.31985 | 0.0 | 0.44 Other | | 0.06956 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534664 ave 534664 max 534664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534664 Ave neighs/atom = 133.666 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.058465667374, Press = -3.34264231408221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -23095.554 -23095.554 -23245.413 -23245.413 289.91193 289.91193 61084.141 61084.141 1373.1046 1373.1046 15000 -23092.544 -23092.544 -23244.609 -23244.609 294.18038 294.18038 61115.562 61115.562 154.46459 154.46459 Loop time of 70.1806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.231 ns/day, 19.495 hours/ns, 14.249 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.603 | 69.603 | 69.603 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099255 | 0.099255 | 0.099255 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41857 | 0.41857 | 0.41857 | 0.0 | 0.60 Other | | 0.05946 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534720 ave 534720 max 534720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534720 Ave neighs/atom = 133.68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.00958585674, Press = -4.13648179186308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -23092.544 -23092.544 -23244.609 -23244.609 294.18038 294.18038 61115.562 61115.562 154.46459 154.46459 16000 -23093.624 -23093.624 -23242.775 -23242.775 288.54343 288.54343 61129.81 61129.81 -65.810809 -65.810809 Loop time of 66.9581 on 1 procs for 1000 steps with 4000 atoms Performance: 1.290 ns/day, 18.599 hours/ns, 14.935 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.521 | 66.521 | 66.521 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098614 | 0.098614 | 0.098614 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29923 | 0.29923 | 0.29923 | 0.0 | 0.45 Other | | 0.03955 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534628 ave 534628 max 534628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534628 Ave neighs/atom = 133.657 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.054386755573, Press = -2.5615226721766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -23093.624 -23093.624 -23242.775 -23242.775 288.54343 288.54343 61129.81 61129.81 -65.810809 -65.810809 17000 -23097.571 -23097.571 -23246.737 -23246.737 288.57329 288.57329 61113.022 61113.022 -248.30363 -248.30363 Loop time of 68.1137 on 1 procs for 1000 steps with 4000 atoms Performance: 1.268 ns/day, 18.920 hours/ns, 14.681 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.665 | 67.665 | 67.665 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078542 | 0.078542 | 0.078542 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33054 | 0.33054 | 0.33054 | 0.0 | 0.49 Other | | 0.03964 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534668 ave 534668 max 534668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534668 Ave neighs/atom = 133.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.95781432417, Press = -0.353026977335683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -23097.571 -23097.571 -23246.737 -23246.737 288.57329 288.57329 61113.022 61113.022 -248.30363 -248.30363 18000 -23092.063 -23092.063 -23245.282 -23245.282 296.4125 296.4125 61138.973 61138.973 -1022.4498 -1022.4498 Loop time of 66.0782 on 1 procs for 1000 steps with 4000 atoms Performance: 1.308 ns/day, 18.355 hours/ns, 15.134 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.55 | 65.55 | 65.55 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12879 | 0.12879 | 0.12879 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35966 | 0.35966 | 0.35966 | 0.0 | 0.54 Other | | 0.03971 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534818 ave 534818 max 534818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534818 Ave neighs/atom = 133.704 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.972924470299, Press = -3.96432061780267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -23092.063 -23092.063 -23245.282 -23245.282 296.4125 296.4125 61138.973 61138.973 -1022.4498 -1022.4498 19000 -23091.482 -23091.482 -23242.653 -23242.653 292.45102 292.45102 61126.32 61126.32 42.948591 42.948591 Loop time of 61.9986 on 1 procs for 1000 steps with 4000 atoms Performance: 1.394 ns/day, 17.222 hours/ns, 16.129 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.52 | 61.52 | 61.52 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11899 | 0.11899 | 0.11899 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30004 | 0.30004 | 0.30004 | 0.0 | 0.48 Other | | 0.05974 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534682 ave 534682 max 534682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534682 Ave neighs/atom = 133.671 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.000247298625, Press = -5.8051123741133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -23091.482 -23091.482 -23242.653 -23242.653 292.45102 292.45102 61126.32 61126.32 42.948591 42.948591 20000 -23094.251 -23094.251 -23244.461 -23244.461 290.58999 290.58999 61104.164 61104.164 724.58003 724.58003 Loop time of 62.8105 on 1 procs for 1000 steps with 4000 atoms Performance: 1.376 ns/day, 17.447 hours/ns, 15.921 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.29 | 62.29 | 62.29 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098485 | 0.098485 | 0.098485 | 0.0 | 0.16 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3627 | 0.3627 | 0.3627 | 0.0 | 0.58 Other | | 0.05971 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534730 ave 534730 max 534730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534730 Ave neighs/atom = 133.683 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.952459276871, Press = -3.39678999305923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -23094.251 -23094.251 -23244.461 -23244.461 290.58999 290.58999 61104.164 61104.164 724.58003 724.58003 21000 -23087.383 -23087.383 -23242.38 -23242.38 299.85197 299.85197 61124.288 61124.288 307.83309 307.83309 Loop time of 62.7847 on 1 procs for 1000 steps with 4000 atoms Performance: 1.376 ns/day, 17.440 hours/ns, 15.927 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.265 | 62.265 | 62.265 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078795 | 0.078795 | 0.078795 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36058 | 0.36058 | 0.36058 | 0.0 | 0.57 Other | | 0.07986 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534718 ave 534718 max 534718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534718 Ave neighs/atom = 133.679 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.00302391034, Press = -0.744740764557632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -23087.383 -23087.383 -23242.38 -23242.38 299.85197 299.85197 61124.288 61124.288 307.83309 307.83309 22000 -23087.086 -23087.086 -23241.012 -23241.012 297.78036 297.78036 61114.156 61114.156 979.93224 979.93224 Loop time of 72.2638 on 1 procs for 1000 steps with 4000 atoms Performance: 1.196 ns/day, 20.073 hours/ns, 13.838 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.763 | 71.763 | 71.763 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13955 | 0.13955 | 0.13955 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32174 | 0.32174 | 0.32174 | 0.0 | 0.45 Other | | 0.03974 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534574 ave 534574 max 534574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534574 Ave neighs/atom = 133.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.183827265349, Press = -2.03020538597805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -23087.086 -23087.086 -23241.012 -23241.012 297.78036 297.78036 61114.156 61114.156 979.93224 979.93224 23000 -23095.893 -23095.893 -23244.791 -23244.791 288.05169 288.05169 61099.909 61099.909 649.48795 649.48795 Loop time of 71.048 on 1 procs for 1000 steps with 4000 atoms Performance: 1.216 ns/day, 19.736 hours/ns, 14.075 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.453 | 70.453 | 70.453 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14616 | 0.14616 | 0.14616 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42928 | 0.42928 | 0.42928 | 0.0 | 0.60 Other | | 0.01969 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534498 ave 534498 max 534498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534498 Ave neighs/atom = 133.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.238974312408, Press = -0.824224705372248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -23095.893 -23095.893 -23244.791 -23244.791 288.05169 288.05169 61099.909 61099.909 649.48795 649.48795 24000 -23092.736 -23092.736 -23248.009 -23248.009 300.38489 300.38489 61098.029 61098.029 371.83627 371.83627 Loop time of 73.7258 on 1 procs for 1000 steps with 4000 atoms Performance: 1.172 ns/day, 20.479 hours/ns, 13.564 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.256 | 73.256 | 73.256 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098875 | 0.098875 | 0.098875 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31065 | 0.31065 | 0.31065 | 0.0 | 0.42 Other | | 0.05981 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534670 ave 534670 max 534670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534670 Ave neighs/atom = 133.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.275354091767, Press = -3.53516726483239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -23092.736 -23092.736 -23248.009 -23248.009 300.38489 300.38489 61098.029 61098.029 371.83627 371.83627 25000 -23094.866 -23094.866 -23244.261 -23244.261 289.01454 289.01454 61071.765 61071.765 2144.4266 2144.4266 Loop time of 66.493 on 1 procs for 1000 steps with 4000 atoms Performance: 1.299 ns/day, 18.470 hours/ns, 15.039 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.943 | 65.943 | 65.943 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10866 | 0.10866 | 0.10866 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3419 | 0.3419 | 0.3419 | 0.0 | 0.51 Other | | 0.09977 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534806 ave 534806 max 534806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534806 Ave neighs/atom = 133.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.219925443197, Press = -1.71686001580851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -23094.866 -23094.866 -23244.261 -23244.261 289.01454 289.01454 61071.765 61071.765 2144.4266 2144.4266 26000 -23092.044 -23092.044 -23244.027 -23244.027 294.0211 294.0211 61131.779 61131.779 -449.9507 -449.9507 Loop time of 67.4389 on 1 procs for 1000 steps with 4000 atoms Performance: 1.281 ns/day, 18.733 hours/ns, 14.828 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.984 | 66.984 | 66.984 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098782 | 0.098782 | 0.098782 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31632 | 0.31632 | 0.31632 | 0.0 | 0.47 Other | | 0.0396 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534750 ave 534750 max 534750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534750 Ave neighs/atom = 133.688 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.224181036588, Press = -1.31540881220517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -23092.044 -23092.044 -23244.027 -23244.027 294.0211 294.0211 61131.779 61131.779 -449.9507 -449.9507 27000 -23092.771 -23092.771 -23244.571 -23244.571 293.6676 293.6676 61095.014 61095.014 975.84167 975.84167 Loop time of 66.7488 on 1 procs for 1000 steps with 4000 atoms Performance: 1.294 ns/day, 18.541 hours/ns, 14.982 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.317 | 66.317 | 66.317 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038885 | 0.038885 | 0.038885 | 0.0 | 0.06 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.35306 | 0.35306 | 0.35306 | 0.0 | 0.53 Other | | 0.03968 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534650 ave 534650 max 534650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534650 Ave neighs/atom = 133.662 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.259115093164, Press = -0.745096910756896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -23092.771 -23092.771 -23244.571 -23244.571 293.6676 293.6676 61095.014 61095.014 975.84167 975.84167 28000 -23092.539 -23092.539 -23243.688 -23243.688 292.40847 292.40847 61149.736 61149.736 -1150.1965 -1150.1965 Loop time of 63.1758 on 1 procs for 1000 steps with 4000 atoms Performance: 1.368 ns/day, 17.549 hours/ns, 15.829 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.567 | 62.567 | 62.567 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21924 | 0.21924 | 0.21924 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34966 | 0.34966 | 0.34966 | 0.0 | 0.55 Other | | 0.03966 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534742 ave 534742 max 534742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534742 Ave neighs/atom = 133.685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.287855525832, Press = -1.77512110825166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -23092.539 -23092.539 -23243.688 -23243.688 292.40847 292.40847 61149.736 61149.736 -1150.1965 -1150.1965 29000 -23093.319 -23093.319 -23245.621 -23245.621 294.6393 294.6393 61128.626 61128.626 -537.9054 -537.9054 Loop time of 61.4204 on 1 procs for 1000 steps with 4000 atoms Performance: 1.407 ns/day, 17.061 hours/ns, 16.281 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.007 | 61.007 | 61.007 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098669 | 0.098669 | 0.098669 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29517 | 0.29517 | 0.29517 | 0.0 | 0.48 Other | | 0.01962 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534658 ave 534658 max 534658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534658 Ave neighs/atom = 133.665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.320664772889, Press = -1.42499839999489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -23093.319 -23093.319 -23245.621 -23245.621 294.6393 294.6393 61128.626 61128.626 -537.9054 -537.9054 30000 -23091.222 -23091.222 -23243.869 -23243.869 295.30718 295.30718 61111.271 61111.271 501.73201 501.73201 Loop time of 62.5553 on 1 procs for 1000 steps with 4000 atoms Performance: 1.381 ns/day, 17.376 hours/ns, 15.986 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.135 | 62.135 | 62.135 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05914 | 0.05914 | 0.05914 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34115 | 0.34115 | 0.34115 | 0.0 | 0.55 Other | | 0.01971 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534764 ave 534764 max 534764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534764 Ave neighs/atom = 133.691 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.376085451334, Press = -0.351804825320965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -23091.222 -23091.222 -23243.869 -23243.869 295.30718 295.30718 61111.271 61111.271 501.73201 501.73201 31000 -23094.433 -23094.433 -23242.773 -23242.773 286.97397 286.97397 61178.094 61178.094 -2307.9603 -2307.9603 Loop time of 60.4216 on 1 procs for 1000 steps with 4000 atoms Performance: 1.430 ns/day, 16.784 hours/ns, 16.550 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.993 | 59.993 | 59.993 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058738 | 0.058738 | 0.058738 | 0.0 | 0.10 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.35052 | 0.35052 | 0.35052 | 0.0 | 0.58 Other | | 0.0195 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534794 ave 534794 max 534794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534794 Ave neighs/atom = 133.698 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.401135000346, Press = 0.111950244612802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -23094.433 -23094.433 -23242.773 -23242.773 286.97397 286.97397 61178.094 61178.094 -2307.9603 -2307.9603 32000 -23090.062 -23090.062 -23244.51 -23244.51 298.79092 298.79092 61130.601 61130.601 -523.33205 -523.33205 Loop time of 59.4768 on 1 procs for 1000 steps with 4000 atoms Performance: 1.453 ns/day, 16.521 hours/ns, 16.813 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.157 | 59.157 | 59.157 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058837 | 0.058837 | 0.058837 | 0.0 | 0.10 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.22113 | 0.22113 | 0.22113 | 0.0 | 0.37 Other | | 0.03956 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534540 ave 534540 max 534540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534540 Ave neighs/atom = 133.635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.399300986553, Press = -0.477109511829614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -23090.062 -23090.062 -23244.51 -23244.51 298.79092 298.79092 61130.601 61130.601 -523.33205 -523.33205 33000 -23095.948 -23095.948 -23246.653 -23246.653 291.5493 291.5493 61076.03 61076.03 1428.5436 1428.5436 Loop time of 54.4815 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.134 hours/ns, 18.355 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.066 | 54.066 | 54.066 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05879 | 0.05879 | 0.05879 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31729 | 0.31729 | 0.31729 | 0.0 | 0.58 Other | | 0.0395 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534736 ave 534736 max 534736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534736 Ave neighs/atom = 133.684 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.407365307638, Press = -2.42895944739179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -23095.948 -23095.948 -23246.653 -23246.653 291.5493 291.5493 61076.03 61076.03 1428.5436 1428.5436 34000 -23092.443 -23092.443 -23244.011 -23244.011 293.21838 293.21838 61049.361 61049.361 3244.3132 3244.3132 Loop time of 55.4393 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.400 hours/ns, 18.038 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.115 | 55.115 | 55.115 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038141 | 0.038141 | 0.038141 | 0.0 | 0.07 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26666 | 0.26666 | 0.26666 | 0.0 | 0.48 Other | | 0.0195 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534790 ave 534790 max 534790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534790 Ave neighs/atom = 133.697 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.398041877895, Press = -1.49029147994451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -23092.443 -23092.443 -23244.011 -23244.011 293.21838 293.21838 61049.361 61049.361 3244.3132 3244.3132 35000 -23089.228 -23089.228 -23243.156 -23243.156 297.78474 297.78474 61112.752 61112.752 606.85972 606.85972 Loop time of 55.617 on 1 procs for 1000 steps with 4000 atoms Performance: 1.553 ns/day, 15.449 hours/ns, 17.980 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.177 | 55.177 | 55.177 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078336 | 0.078336 | 0.078336 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32148 | 0.32148 | 0.32148 | 0.0 | 0.58 Other | | 0.03967 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534836 ave 534836 max 534836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534836 Ave neighs/atom = 133.709 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.424029428013, Press = -0.27786581550382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -23089.228 -23089.228 -23243.156 -23243.156 297.78474 297.78474 61112.752 61112.752 606.85972 606.85972 36000 -23092.764 -23092.764 -23244.876 -23244.876 294.27127 294.27127 61144.719 61144.719 -1206.551 -1206.551 Loop time of 49.2616 on 1 procs for 1000 steps with 4000 atoms Performance: 1.754 ns/day, 13.684 hours/ns, 20.300 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.893 | 48.893 | 48.893 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048713 | 0.048713 | 0.048713 | 0.0 | 0.10 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28062 | 0.28062 | 0.28062 | 0.0 | 0.57 Other | | 0.03949 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534746 ave 534746 max 534746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534746 Ave neighs/atom = 133.686 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.431453700796, Press = -0.772272928295105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -23092.764 -23092.764 -23244.876 -23244.876 294.27127 294.27127 61144.719 61144.719 -1206.551 -1206.551 37000 -23095.821 -23095.821 -23246.527 -23246.527 291.55016 291.55016 61088.504 61088.504 772.86321 772.86321 Loop time of 53.2583 on 1 procs for 1000 steps with 4000 atoms Performance: 1.622 ns/day, 14.794 hours/ns, 18.776 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.907 | 52.907 | 52.907 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0397 | 0.0397 | 0.0397 | 0.0 | 0.07 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29141 | 0.29141 | 0.29141 | 0.0 | 0.55 Other | | 0.02002 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534606 ave 534606 max 534606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534606 Ave neighs/atom = 133.651 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.396375727594, Press = -0.34568086067376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -23095.821 -23095.821 -23246.527 -23246.527 291.55016 291.55016 61088.504 61088.504 772.86321 772.86321 38000 -23090.292 -23090.292 -23243.267 -23243.267 295.94062 295.94062 61125.96 61125.96 -106.06308 -106.06308 Loop time of 54.7866 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.218 hours/ns, 18.253 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.468 | 54.468 | 54.468 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038653 | 0.038653 | 0.038653 | 0.0 | 0.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26067 | 0.26067 | 0.26067 | 0.0 | 0.48 Other | | 0.01932 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534690 ave 534690 max 534690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534690 Ave neighs/atom = 133.673 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.437903260155, Press = -0.427860139889516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -23090.292 -23090.292 -23243.267 -23243.267 295.94062 295.94062 61125.96 61125.96 -106.06308 -106.06308 39000 -23094.905 -23094.905 -23246.5 -23246.5 293.27071 293.27071 61114.871 61114.871 -198.47093 -198.47093 Loop time of 56.5945 on 1 procs for 1000 steps with 4000 atoms Performance: 1.527 ns/day, 15.721 hours/ns, 17.670 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.295 | 56.295 | 56.295 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038696 | 0.038696 | 0.038696 | 0.0 | 0.07 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.24049 | 0.24049 | 0.24049 | 0.0 | 0.42 Other | | 0.02006 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534670 ave 534670 max 534670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534670 Ave neighs/atom = 133.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.485303823281, Press = -1.55393213023402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -23094.905 -23094.905 -23246.5 -23246.5 293.27071 293.27071 61114.871 61114.871 -198.47093 -198.47093 40000 -23089.703 -23089.703 -23239.064 -23239.064 288.94922 288.94922 61118.008 61118.008 1150.9544 1150.9544 Loop time of 53.7379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.608 ns/day, 14.927 hours/ns, 18.609 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.465 | 53.465 | 53.465 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03916 | 0.03916 | 0.03916 | 0.0 | 0.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21436 | 0.21436 | 0.21436 | 0.0 | 0.40 Other | | 0.01957 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534776 ave 534776 max 534776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534776 Ave neighs/atom = 133.694 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.478535047946, Press = -0.613201588067813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -23089.703 -23089.703 -23239.064 -23239.064 288.94922 288.94922 61118.008 61118.008 1150.9544 1150.9544 41000 -23090.015 -23090.015 -23243.535 -23243.535 296.99491 296.99491 61110.357 61110.357 611.73422 611.73422 Loop time of 56.1412 on 1 procs for 1000 steps with 4000 atoms Performance: 1.539 ns/day, 15.595 hours/ns, 17.812 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.86 | 55.86 | 55.86 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038983 | 0.038983 | 0.038983 | 0.0 | 0.07 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20221 | 0.20221 | 0.20221 | 0.0 | 0.36 Other | | 0.03975 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534586 ave 534586 max 534586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534586 Ave neighs/atom = 133.647 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.477444536569, Press = -0.679916597054018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -23090.015 -23090.015 -23243.535 -23243.535 296.99491 296.99491 61110.357 61110.357 611.73422 611.73422 42000 -23095.324 -23095.324 -23243.261 -23243.261 286.19514 286.19514 61053.89 61053.89 3171.6369 3171.6369 Loop time of 57.327 on 1 procs for 1000 steps with 4000 atoms Performance: 1.507 ns/day, 15.924 hours/ns, 17.444 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.929 | 56.929 | 56.929 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058639 | 0.058639 | 0.058639 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3001 | 0.3001 | 0.3001 | 0.0 | 0.52 Other | | 0.03955 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534694 ave 534694 max 534694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534694 Ave neighs/atom = 133.673 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.492797762179, Press = -0.47914030212312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -23095.324 -23095.324 -23243.261 -23243.261 286.19514 286.19514 61053.89 61053.89 3171.6369 3171.6369 43000 -23091.548 -23091.548 -23243.678 -23243.678 294.30628 294.30628 61109.037 61109.037 752.23619 752.23619 Loop time of 63.4338 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.620 hours/ns, 15.764 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.016 | 63.016 | 63.016 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078666 | 0.078666 | 0.078666 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29981 | 0.29981 | 0.29981 | 0.0 | 0.47 Other | | 0.03942 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534848 ave 534848 max 534848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534848 Ave neighs/atom = 133.712 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.466725175237, Press = 0.262038196191497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -23091.548 -23091.548 -23243.678 -23243.678 294.30628 294.30628 61109.037 61109.037 752.23619 752.23619 44000 -23095.97 -23095.97 -23246.657 -23246.657 291.51446 291.51446 61112.683 61112.683 -266.62558 -266.62558 Loop time of 77.3807 on 1 procs for 1000 steps with 4000 atoms Performance: 1.117 ns/day, 21.495 hours/ns, 12.923 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.929 | 76.929 | 76.929 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0586 | 0.0586 | 0.0586 | 0.0 | 0.08 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34405 | 0.34405 | 0.34405 | 0.0 | 0.44 Other | | 0.0491 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534806 ave 534806 max 534806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534806 Ave neighs/atom = 133.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.463104412353, Press = 0.105518947362975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -23095.97 -23095.97 -23246.657 -23246.657 291.51446 291.51446 61112.683 61112.683 -266.62558 -266.62558 45000 -23095.313 -23095.313 -23246.371 -23246.371 292.23207 292.23207 61130.694 61130.694 -878.97222 -878.97222 Loop time of 75.3796 on 1 procs for 1000 steps with 4000 atoms Performance: 1.146 ns/day, 20.939 hours/ns, 13.266 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.903 | 74.903 | 74.903 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078588 | 0.078588 | 0.078588 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37882 | 0.37882 | 0.37882 | 0.0 | 0.50 Other | | 0.01949 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534826 ave 534826 max 534826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534826 Ave neighs/atom = 133.707 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.428832551272, Press = -0.850864901942782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -23095.313 -23095.313 -23246.371 -23246.371 292.23207 292.23207 61130.694 61130.694 -878.97222 -878.97222 46000 -23091.384 -23091.384 -23241.321 -23241.321 290.06242 290.06242 61113.906 61113.906 974.72006 974.72006 Loop time of 75.98 on 1 procs for 1000 steps with 4000 atoms Performance: 1.137 ns/day, 21.106 hours/ns, 13.161 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.424 | 75.424 | 75.424 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098294 | 0.098294 | 0.098294 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39869 | 0.39869 | 0.39869 | 0.0 | 0.52 Other | | 0.05933 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534746 ave 534746 max 534746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534746 Ave neighs/atom = 133.686 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.395083489147, Press = -1.18862105951094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -23091.384 -23091.384 -23241.321 -23241.321 290.06242 290.06242 61113.906 61113.906 974.72006 974.72006 47000 -23095.765 -23095.765 -23245.455 -23245.455 289.58546 289.58546 61087.082 61087.082 1116.664 1116.664 Loop time of 74.5256 on 1 procs for 1000 steps with 4000 atoms Performance: 1.159 ns/day, 20.702 hours/ns, 13.418 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.038 | 74.038 | 74.038 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057799 | 0.057799 | 0.057799 | 0.0 | 0.08 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38996 | 0.38996 | 0.38996 | 0.0 | 0.52 Other | | 0.0395 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534660 ave 534660 max 534660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534660 Ave neighs/atom = 133.665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.371760946314, Press = -0.596083305013991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -23095.765 -23095.765 -23245.455 -23245.455 289.58546 289.58546 61087.082 61087.082 1116.664 1116.664 48000 -23092.119 -23092.119 -23244.963 -23244.963 295.68798 295.68798 61071.781 61071.781 1977.6849 1977.6849 Loop time of 73.4559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.176 ns/day, 20.404 hours/ns, 13.614 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.96 | 72.96 | 72.96 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078365 | 0.078365 | 0.078365 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37848 | 0.37848 | 0.37848 | 0.0 | 0.52 Other | | 0.03945 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534834 ave 534834 max 534834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534834 Ave neighs/atom = 133.708 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.351436323635, Press = -0.132968211616844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -23092.119 -23092.119 -23244.963 -23244.963 295.68798 295.68798 61071.781 61071.781 1977.6849 1977.6849 49000 -23094.792 -23094.792 -23246.955 -23246.955 294.36978 294.36978 61140.148 61140.148 -1340.6089 -1340.6089 Loop time of 72.2935 on 1 procs for 1000 steps with 4000 atoms Performance: 1.195 ns/day, 20.082 hours/ns, 13.833 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.605 | 71.605 | 71.605 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15322 | 0.15322 | 0.15322 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.49522 | 0.49522 | 0.49522 | 0.0 | 0.69 Other | | 0.03954 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534844 ave 534844 max 534844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534844 Ave neighs/atom = 133.711 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.353207633938, Press = -1.09568842484877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -23094.792 -23094.792 -23246.955 -23246.955 294.36978 294.36978 61140.148 61140.148 -1340.6089 -1340.6089 50000 -23091.891 -23091.891 -23241.471 -23241.471 289.37367 289.37367 61123.47 61123.47 558.31023 558.31023 Loop time of 69.1124 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.198 hours/ns, 14.469 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.795 | 68.795 | 68.795 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099493 | 0.099493 | 0.099493 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19869 | 0.19869 | 0.19869 | 0.0 | 0.29 Other | | 0.01942 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534766 ave 534766 max 534766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534766 Ave neighs/atom = 133.691 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.351558180095, Press = -0.827245604905507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -23091.891 -23091.891 -23241.471 -23241.471 289.37367 289.37367 61123.47 61123.47 558.31023 558.31023 51000 -23093.03 -23093.03 -23244.728 -23244.728 293.47092 293.47092 61087.31 61087.31 1470.8911 1470.8911 Loop time of 68.9412 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.150 hours/ns, 14.505 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.481 | 68.481 | 68.481 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057806 | 0.057806 | 0.057806 | 0.0 | 0.08 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38264 | 0.38264 | 0.38264 | 0.0 | 0.56 Other | | 0.01935 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534482 ave 534482 max 534482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534482 Ave neighs/atom = 133.62 Neighbor list builds = 0 Dangerous builds = 0 if "${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" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 61119.8166830576 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0