# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.519999861717225*${_u_distance} variable latticeconst_converted equal 3.519999861717225*1 lattice fcc ${latticeconst_converted} lattice fcc 3.51999986171723 Lattice spacing in x,y,z = 3.52 3.52 3.52 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000487089 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Ni__MO_258836200237_000 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.2028598637 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2028598637/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2028598637/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2028598637/(1*1*${_u_distance}) variable V0_metal equal 43614.2028598637/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2028598637*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2028598637 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43614.203 43614.203 4217.4958 4217.4958 1000 -17440.003 -17440.003 -17620.467 -17620.467 349.12097 349.12097 44319.343 44319.343 -1913.6382 -1913.6382 Loop time of 17.3755 on 1 procs for 1000 steps with 4000 atoms Performance: 4.973 ns/day, 4.827 hours/ns, 57.552 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.043 | 17.043 | 17.043 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048296 | 0.048296 | 0.048296 | 0.0 | 0.28 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.24496 | 0.24496 | 0.24496 | 0.0 | 1.41 Other | | 0.03932 | | | 0.23 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17440.003 -17440.003 -17620.467 -17620.467 349.12097 349.12097 44319.343 44319.343 -1913.6382 -1913.6382 2000 -17455.817 -17455.817 -17626.304 -17626.304 329.81906 329.81906 44250.608 44250.608 17.240532 17.240532 Loop time of 20.4806 on 1 procs for 1000 steps with 4000 atoms Performance: 4.219 ns/day, 5.689 hours/ns, 48.827 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.014 | 20.014 | 20.014 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096067 | 0.096067 | 0.096067 | 0.0 | 0.47 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.33102 | 0.33102 | 0.33102 | 0.0 | 1.62 Other | | 0.03964 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530570 ave 530570 max 530570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530570 Ave neighs/atom = 132.643 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17455.817 -17455.817 -17626.304 -17626.304 329.81906 329.81906 44250.608 44250.608 17.240532 17.240532 3000 -17446.923 -17446.923 -17620.34 -17620.34 335.4874 335.4874 44267.179 44267.179 74.746122 74.746122 Loop time of 20.3187 on 1 procs for 1000 steps with 4000 atoms Performance: 4.252 ns/day, 5.644 hours/ns, 49.216 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.783 | 19.783 | 19.783 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078721 | 0.078721 | 0.078721 | 0.0 | 0.39 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.39753 | 0.39753 | 0.39753 | 0.0 | 1.96 Other | | 0.05967 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532236 ave 532236 max 532236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532236 Ave neighs/atom = 133.059 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17446.923 -17446.923 -17620.34 -17620.34 335.4874 335.4874 44267.179 44267.179 74.746122 74.746122 4000 -17452.183 -17452.183 -17620.896 -17620.896 326.38769 326.38769 44262.802 44262.802 21.829458 21.829458 Loop time of 19.965 on 1 procs for 1000 steps with 4000 atoms Performance: 4.328 ns/day, 5.546 hours/ns, 50.088 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.529 | 19.529 | 19.529 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07824 | 0.07824 | 0.07824 | 0.0 | 0.39 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.31724 | 0.31724 | 0.31724 | 0.0 | 1.59 Other | | 0.04082 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531536 ave 531536 max 531536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531536 Ave neighs/atom = 132.884 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17452.183 -17452.183 -17620.896 -17620.896 326.38769 326.38769 44262.802 44262.802 21.829458 21.829458 5000 -17452.686 -17452.686 -17622.304 -17622.304 328.1385 328.1385 44283.245 44283.245 -939.21333 -939.21333 Loop time of 21.4269 on 1 procs for 1000 steps with 4000 atoms Performance: 4.032 ns/day, 5.952 hours/ns, 46.670 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.972 | 20.972 | 20.972 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11874 | 0.11874 | 0.11874 | 0.0 | 0.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29708 | 0.29708 | 0.29708 | 0.0 | 1.39 Other | | 0.03948 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531112 ave 531112 max 531112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531112 Ave neighs/atom = 132.778 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.761370898371, Press = 899.409580036032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17452.686 -17452.686 -17622.304 -17622.304 328.1385 328.1385 44283.245 44283.245 -939.21333 -939.21333 6000 -17447.654 -17447.654 -17622.294 -17622.294 337.85368 337.85368 44179.278 44179.278 3379.3367 3379.3367 Loop time of 24.2455 on 1 procs for 1000 steps with 4000 atoms Performance: 3.564 ns/day, 6.735 hours/ns, 41.245 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.673 | 23.673 | 23.673 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1189 | 0.1189 | 0.1189 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43216 | 0.43216 | 0.43216 | 0.0 | 1.78 Other | | 0.02128 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531316 ave 531316 max 531316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531316 Ave neighs/atom = 132.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.556382494469, Press = 36.2860414467663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17447.654 -17447.654 -17622.294 -17622.294 337.85368 337.85368 44179.278 44179.278 3379.3367 3379.3367 7000 -17454.093 -17454.093 -17625.039 -17625.039 330.70627 330.70627 44297.148 44297.148 -1787.2125 -1787.2125 Loop time of 23.7951 on 1 procs for 1000 steps with 4000 atoms Performance: 3.631 ns/day, 6.610 hours/ns, 42.025 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.931 | 22.931 | 22.931 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20504 | 0.20504 | 0.20504 | 0.0 | 0.86 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.50949 | 0.50949 | 0.50949 | 0.0 | 2.14 Other | | 0.15 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532066 ave 532066 max 532066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532066 Ave neighs/atom = 133.017 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.998204627448, Press = 6.45533350804614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17454.093 -17454.093 -17625.039 -17625.039 330.70627 330.70627 44297.148 44297.148 -1787.2125 -1787.2125 8000 -17449.101 -17449.101 -17621.97 -17621.97 334.4255 334.4255 44255.78 44255.78 271.60402 271.60402 Loop time of 23.2688 on 1 procs for 1000 steps with 4000 atoms Performance: 3.713 ns/day, 6.464 hours/ns, 42.976 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.668 | 22.668 | 22.668 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098726 | 0.098726 | 0.098726 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44275 | 0.44275 | 0.44275 | 0.0 | 1.90 Other | | 0.05975 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531182 ave 531182 max 531182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531182 Ave neighs/atom = 132.796 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.889047716673, Press = 26.2847555101626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17449.101 -17449.101 -17621.97 -17621.97 334.4255 334.4255 44255.78 44255.78 271.60402 271.60402 9000 -17451.923 -17451.923 -17626.656 -17626.656 338.03301 338.03301 44250.049 44250.049 -39.115439 -39.115439 Loop time of 23.4678 on 1 procs for 1000 steps with 4000 atoms Performance: 3.682 ns/day, 6.519 hours/ns, 42.612 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.781 | 22.781 | 22.781 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08718 | 0.08718 | 0.08718 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.52031 | 0.52031 | 0.52031 | 0.0 | 2.22 Other | | 0.07975 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531402 ave 531402 max 531402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531402 Ave neighs/atom = 132.851 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.719871690289, Press = 10.0852479509528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17451.923 -17451.923 -17626.656 -17626.656 338.03301 338.03301 44250.049 44250.049 -39.115439 -39.115439 10000 -17445.137 -17445.137 -17621.155 -17621.155 340.51827 340.51827 44301.004 44301.004 -1366.5543 -1366.5543 Loop time of 23.2581 on 1 procs for 1000 steps with 4000 atoms Performance: 3.715 ns/day, 6.461 hours/ns, 42.996 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.671 | 22.671 | 22.671 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058546 | 0.058546 | 0.058546 | 0.0 | 0.25 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.5095 | 0.5095 | 0.5095 | 0.0 | 2.19 Other | | 0.01953 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531688 ave 531688 max 531688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531688 Ave neighs/atom = 132.922 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152222919498, Press = 5.36424443639312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17445.137 -17445.137 -17621.155 -17621.155 340.51827 340.51827 44301.004 44301.004 -1366.5543 -1366.5543 11000 -17450.754 -17450.754 -17620.989 -17620.989 329.33285 329.33285 44237.125 44237.125 1128.2097 1128.2097 Loop time of 24.8136 on 1 procs for 1000 steps with 4000 atoms Performance: 3.482 ns/day, 6.893 hours/ns, 40.300 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.253 | 24.253 | 24.253 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13913 | 0.13913 | 0.13913 | 0.0 | 0.56 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36171 | 0.36171 | 0.36171 | 0.0 | 1.46 Other | | 0.05973 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531060 ave 531060 max 531060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531060 Ave neighs/atom = 132.765 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.053286459356, Press = 24.8743341073831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17450.754 -17450.754 -17620.989 -17620.989 329.33285 329.33285 44237.125 44237.125 1128.2097 1128.2097 12000 -17454.06 -17454.06 -17627.628 -17627.628 335.77996 335.77996 44226.628 44226.628 809.17769 809.17769 Loop time of 23.4669 on 1 procs for 1000 steps with 4000 atoms Performance: 3.682 ns/day, 6.519 hours/ns, 42.613 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.947 | 22.947 | 22.947 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078781 | 0.078781 | 0.078781 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40179 | 0.40179 | 0.40179 | 0.0 | 1.71 Other | | 0.03954 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531592 ave 531592 max 531592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531592 Ave neighs/atom = 132.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.9101614902, Press = -1.01913094162242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17454.06 -17454.06 -17627.628 -17627.628 335.77996 335.77996 44226.628 44226.628 809.17769 809.17769 13000 -17446.421 -17446.421 -17620.652 -17620.652 337.0608 337.0608 44291.825 44291.825 -988.45984 -988.45984 Loop time of 23.4932 on 1 procs for 1000 steps with 4000 atoms Performance: 3.678 ns/day, 6.526 hours/ns, 42.566 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.836 | 22.836 | 22.836 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11898 | 0.11898 | 0.11898 | 0.0 | 0.51 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.47278 | 0.47278 | 0.47278 | 0.0 | 2.01 Other | | 0.06582 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531984 ave 531984 max 531984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531984 Ave neighs/atom = 132.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.816270989836, Press = 7.03677967583112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17446.421 -17446.421 -17620.652 -17620.652 337.0608 337.0608 44291.825 44291.825 -988.45984 -988.45984 14000 -17455.392 -17455.392 -17626.3 -17626.3 330.63311 330.63311 44245.018 44245.018 131.76933 131.76933 Loop time of 23.5365 on 1 procs for 1000 steps with 4000 atoms Performance: 3.671 ns/day, 6.538 hours/ns, 42.487 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.974 | 22.974 | 22.974 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11938 | 0.11938 | 0.11938 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4234 | 0.4234 | 0.4234 | 0.0 | 1.80 Other | | 0.01969 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531184 ave 531184 max 531184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531184 Ave neighs/atom = 132.796 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.827278509129, Press = 7.56835159124565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17455.392 -17455.392 -17626.3 -17626.3 330.63311 330.63311 44245.018 44245.018 131.76933 131.76933 15000 -17448.041 -17448.041 -17620.862 -17620.862 334.33411 334.33411 44268.332 44268.332 -17.970495 -17.970495 Loop time of 23.0508 on 1 procs for 1000 steps with 4000 atoms Performance: 3.748 ns/day, 6.403 hours/ns, 43.382 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.499 | 22.499 | 22.499 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11905 | 0.11905 | 0.11905 | 0.0 | 0.52 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39249 | 0.39249 | 0.39249 | 0.0 | 1.70 Other | | 0.03987 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531616 ave 531616 max 531616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531616 Ave neighs/atom = 132.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.811939538022, Press = 5.16325377701679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17448.041 -17448.041 -17620.862 -17620.862 334.33411 334.33411 44268.332 44268.332 -17.970495 -17.970495 16000 -17451.671 -17451.671 -17623.159 -17623.159 331.75521 331.75521 44288.946 44288.946 -1247.8536 -1247.8536 Loop time of 22.7871 on 1 procs for 1000 steps with 4000 atoms Performance: 3.792 ns/day, 6.330 hours/ns, 43.884 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.955 | 21.955 | 21.955 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18912 | 0.18912 | 0.18912 | 0.0 | 0.83 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46287 | 0.46287 | 0.46287 | 0.0 | 2.03 Other | | 0.18 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531270 ave 531270 max 531270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531270 Ave neighs/atom = 132.817 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.669118804422, Press = 4.04560766296219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17451.671 -17451.671 -17623.159 -17623.159 331.75521 331.75521 44288.946 44288.946 -1247.8536 -1247.8536 17000 -17449.746 -17449.746 -17620.88 -17620.88 331.07184 331.07184 44228.123 44228.123 1493.0052 1493.0052 Loop time of 22.3542 on 1 procs for 1000 steps with 4000 atoms Performance: 3.865 ns/day, 6.209 hours/ns, 44.734 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.876 | 21.876 | 21.876 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078149 | 0.078149 | 0.078149 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32065 | 0.32065 | 0.32065 | 0.0 | 1.43 Other | | 0.07948 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530876 ave 530876 max 530876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530876 Ave neighs/atom = 132.719 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.638803500074, Press = 7.45769292184271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17449.746 -17449.746 -17620.88 -17620.88 331.07184 331.07184 44228.123 44228.123 1493.0052 1493.0052 18000 -17446.394 -17446.394 -17619.09 -17619.09 334.09305 334.09305 44269.016 44269.016 127.6633 127.6633 Loop time of 22.3286 on 1 procs for 1000 steps with 4000 atoms Performance: 3.869 ns/day, 6.202 hours/ns, 44.786 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.768 | 21.768 | 21.768 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15889 | 0.15889 | 0.15889 | 0.0 | 0.71 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36182 | 0.36182 | 0.36182 | 0.0 | 1.62 Other | | 0.03974 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531508 ave 531508 max 531508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531508 Ave neighs/atom = 132.877 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.594606810049, Press = -1.14306028711239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17446.394 -17446.394 -17619.09 -17619.09 334.09305 334.09305 44269.016 44269.016 127.6633 127.6633 19000 -17452.067 -17452.067 -17623.396 -17623.396 331.44625 331.44625 44300.458 44300.458 -1679.8611 -1679.8611 Loop time of 22.5617 on 1 procs for 1000 steps with 4000 atoms Performance: 3.830 ns/day, 6.267 hours/ns, 44.323 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.918 | 21.918 | 21.918 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20913 | 0.20913 | 0.20913 | 0.0 | 0.93 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41454 | 0.41454 | 0.41454 | 0.0 | 1.84 Other | | 0.0199 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531074 ave 531074 max 531074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531074 Ave neighs/atom = 132.768 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.693910924129, Press = 6.56090175110845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17452.067 -17452.067 -17623.396 -17623.396 331.44625 331.44625 44300.458 44300.458 -1679.8611 -1679.8611 20000 -17446.358 -17446.358 -17621.179 -17621.179 338.20297 338.20297 44245.05 44245.05 857.34385 857.34385 Loop time of 22.1116 on 1 procs for 1000 steps with 4000 atoms Performance: 3.907 ns/day, 6.142 hours/ns, 45.225 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.441 | 21.441 | 21.441 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068792 | 0.068792 | 0.068792 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54205 | 0.54205 | 0.54205 | 0.0 | 2.45 Other | | 0.06001 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531340 ave 531340 max 531340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531340 Ave neighs/atom = 132.835 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.818376393893, Press = 3.13838439398886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17446.358 -17446.358 -17621.179 -17621.179 338.20297 338.20297 44245.05 44245.05 857.34385 857.34385 21000 -17451.541 -17451.541 -17625.268 -17625.268 336.08801 336.08801 44272.659 44272.659 -725.11872 -725.11872 Loop time of 21.3768 on 1 procs for 1000 steps with 4000 atoms Performance: 4.042 ns/day, 5.938 hours/ns, 46.780 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.851 | 20.851 | 20.851 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098541 | 0.098541 | 0.098541 | 0.0 | 0.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38759 | 0.38759 | 0.38759 | 0.0 | 1.81 Other | | 0.03968 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531476 ave 531476 max 531476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531476 Ave neighs/atom = 132.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.814528328792, Press = 2.63199712961035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17451.541 -17451.541 -17625.268 -17625.268 336.08801 336.08801 44272.659 44272.659 -725.11872 -725.11872 22000 -17456.805 -17456.805 -17625.973 -17625.973 327.26725 327.26725 44234.494 44234.494 581.97013 581.97013 Loop time of 20.9011 on 1 procs for 1000 steps with 4000 atoms Performance: 4.134 ns/day, 5.806 hours/ns, 47.844 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.358 | 20.358 | 20.358 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11935 | 0.11935 | 0.11935 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40346 | 0.40346 | 0.40346 | 0.0 | 1.93 Other | | 0.01994 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531466 ave 531466 max 531466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531466 Ave neighs/atom = 132.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.807694362547, Press = 3.49139854742451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17456.805 -17456.805 -17625.973 -17625.973 327.26725 327.26725 44234.494 44234.494 581.97013 581.97013 23000 -17449.745 -17449.745 -17620.819 -17620.819 330.95463 330.95463 44258.541 44258.541 310.11501 310.11501 Loop time of 21.1493 on 1 procs for 1000 steps with 4000 atoms Performance: 4.085 ns/day, 5.875 hours/ns, 47.283 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.669 | 20.669 | 20.669 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099057 | 0.099057 | 0.099057 | 0.0 | 0.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3414 | 0.3414 | 0.3414 | 0.0 | 1.61 Other | | 0.03968 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531938 ave 531938 max 531938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531938 Ave neighs/atom = 132.984 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.747125623882, Press = 1.99953085874449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17449.745 -17449.745 -17620.819 -17620.819 330.95463 330.95463 44258.541 44258.541 310.11501 310.11501 24000 -17453.355 -17453.355 -17625.817 -17625.817 333.63881 333.63881 44264.219 44264.219 -547.58504 -547.58504 Loop time of 19.8836 on 1 procs for 1000 steps with 4000 atoms Performance: 4.345 ns/day, 5.523 hours/ns, 50.293 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.484 | 19.484 | 19.484 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038438 | 0.038438 | 0.038438 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34127 | 0.34127 | 0.34127 | 0.0 | 1.72 Other | | 0.01958 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531294 ave 531294 max 531294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531294 Ave neighs/atom = 132.823 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.654671248741, Press = 3.58532188911393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17453.355 -17453.355 -17625.817 -17625.817 333.63881 333.63881 44264.219 44264.219 -547.58504 -547.58504 25000 -17453.576 -17453.576 -17624.954 -17624.954 331.54246 331.54246 44234.1 44234.1 724.52708 724.52708 Loop time of 18.6253 on 1 procs for 1000 steps with 4000 atoms Performance: 4.639 ns/day, 5.174 hours/ns, 53.690 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.247 | 18.247 | 18.247 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078297 | 0.078297 | 0.078297 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28037 | 0.28037 | 0.28037 | 0.0 | 1.51 Other | | 0.01952 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531672 ave 531672 max 531672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531672 Ave neighs/atom = 132.918 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.701213818074, Press = 2.77864688939063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17453.576 -17453.576 -17624.954 -17624.954 331.54246 331.54246 44234.1 44234.1 724.52708 724.52708 26000 -17448.027 -17448.027 -17623.419 -17623.419 339.30853 339.30853 44289.581 44289.581 -1194.7107 -1194.7107 Loop time of 19.1061 on 1 procs for 1000 steps with 4000 atoms Performance: 4.522 ns/day, 5.307 hours/ns, 52.339 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.666 | 18.666 | 18.666 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13877 | 0.13877 | 0.13877 | 0.0 | 0.73 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26214 | 0.26214 | 0.26214 | 0.0 | 1.37 Other | | 0.03963 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531554 ave 531554 max 531554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531554 Ave neighs/atom = 132.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.686856883557, Press = 1.30208955226652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17448.027 -17448.027 -17623.419 -17623.419 339.30853 339.30853 44289.581 44289.581 -1194.7107 -1194.7107 27000 -17450.565 -17450.565 -17624.071 -17624.071 335.65895 335.65895 44244.965 44244.965 448.24 448.24 Loop time of 19.7241 on 1 procs for 1000 steps with 4000 atoms Performance: 4.380 ns/day, 5.479 hours/ns, 50.699 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.325 | 19.325 | 19.325 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11824 | 0.11824 | 0.11824 | 0.0 | 0.60 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.24113 | 0.24113 | 0.24113 | 0.0 | 1.22 Other | | 0.03947 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531492 ave 531492 max 531492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531492 Ave neighs/atom = 132.873 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.650002064657, Press = 4.14842974072284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17450.565 -17450.565 -17624.071 -17624.071 335.65895 335.65895 44244.965 44244.965 448.24 448.24 28000 -17449.414 -17449.414 -17621.027 -17621.027 331.99676 331.99676 44245.055 44245.055 789.97821 789.97821 Loop time of 19.5265 on 1 procs for 1000 steps with 4000 atoms Performance: 4.425 ns/day, 5.424 hours/ns, 51.212 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.975 | 18.975 | 18.975 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11875 | 0.11875 | 0.11875 | 0.0 | 0.61 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41341 | 0.41341 | 0.41341 | 0.0 | 2.12 Other | | 0.01952 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531620 ave 531620 max 531620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531620 Ave neighs/atom = 132.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.575334156256, Press = -0.252405433186567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17449.414 -17449.414 -17621.027 -17621.027 331.99676 331.99676 44245.055 44245.055 789.97821 789.97821 29000 -17453.268 -17453.268 -17624.483 -17624.483 331.22772 331.22772 44312.574 44312.574 -2330.4552 -2330.4552 Loop time of 19.5204 on 1 procs for 1000 steps with 4000 atoms Performance: 4.426 ns/day, 5.422 hours/ns, 51.229 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.97 | 18.97 | 18.97 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098643 | 0.098643 | 0.098643 | 0.0 | 0.51 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39246 | 0.39246 | 0.39246 | 0.0 | 2.01 Other | | 0.05963 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531434 ave 531434 max 531434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531434 Ave neighs/atom = 132.858 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.603510412435, Press = 1.80459462554451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17453.268 -17453.268 -17624.483 -17624.483 331.22772 331.22772 44312.574 44312.574 -2330.4552 -2330.4552 30000 -17448.416 -17448.416 -17621.484 -17621.484 334.81086 334.81086 44238.478 44238.478 1034.8965 1034.8965 Loop time of 20.2688 on 1 procs for 1000 steps with 4000 atoms Performance: 4.263 ns/day, 5.630 hours/ns, 49.337 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.878 | 19.878 | 19.878 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058545 | 0.058545 | 0.058545 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31307 | 0.31307 | 0.31307 | 0.0 | 1.54 Other | | 0.01965 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531316 ave 531316 max 531316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531316 Ave neighs/atom = 132.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.694196611822, Press = 3.71300253993049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17448.416 -17448.416 -17621.484 -17621.484 334.81086 334.81086 44238.478 44238.478 1034.8965 1034.8965 31000 -17452.764 -17452.764 -17623.794 -17623.794 330.86823 330.86823 44244.251 44244.251 465.86452 465.86452 Loop time of 19.3212 on 1 procs for 1000 steps with 4000 atoms Performance: 4.472 ns/day, 5.367 hours/ns, 51.757 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.841 | 18.841 | 18.841 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10871 | 0.10871 | 0.10871 | 0.0 | 0.56 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35134 | 0.35134 | 0.35134 | 0.0 | 1.82 Other | | 0.01984 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531254 ave 531254 max 531254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531254 Ave neighs/atom = 132.814 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.754370985096, Press = 1.01447144219399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17452.764 -17452.764 -17623.794 -17623.794 330.86823 330.86823 44244.251 44244.251 465.86452 465.86452 32000 -17449.309 -17449.309 -17622.114 -17622.114 334.30334 334.30334 44278.185 44278.185 -615.81075 -615.81075 Loop time of 20.7225 on 1 procs for 1000 steps with 4000 atoms Performance: 4.169 ns/day, 5.756 hours/ns, 48.257 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.991 | 19.991 | 19.991 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16868 | 0.16868 | 0.16868 | 0.0 | 0.81 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.48317 | 0.48317 | 0.48317 | 0.0 | 2.33 Other | | 0.07982 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531352 ave 531352 max 531352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531352 Ave neighs/atom = 132.838 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.843607903457, Press = 0.906457843138915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17449.309 -17449.309 -17622.114 -17622.114 334.30334 334.30334 44278.185 44278.185 -615.81075 -615.81075 33000 -17447.773 -17447.773 -17619.612 -17619.612 332.43479 332.43479 44276.189 44276.189 -202.37267 -202.37267 Loop time of 20.2635 on 1 procs for 1000 steps with 4000 atoms Performance: 4.264 ns/day, 5.629 hours/ns, 49.350 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.742 | 19.742 | 19.742 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058421 | 0.058421 | 0.058421 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4233 | 0.4233 | 0.4233 | 0.0 | 2.09 Other | | 0.03976 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531274 ave 531274 max 531274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531274 Ave neighs/atom = 132.819 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.838282189838, Press = 1.84916620616914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17447.773 -17447.773 -17619.612 -17619.612 332.43479 332.43479 44276.189 44276.189 -202.37267 -202.37267 34000 -17452.391 -17452.391 -17621.016 -17621.016 326.21697 326.21697 44213.532 44213.532 1947.6625 1947.6625 Loop time of 19.6733 on 1 procs for 1000 steps with 4000 atoms Performance: 4.392 ns/day, 5.465 hours/ns, 50.830 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.162 | 19.162 | 19.162 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11837 | 0.11837 | 0.11837 | 0.0 | 0.60 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35329 | 0.35329 | 0.35329 | 0.0 | 1.80 Other | | 0.0396 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531304 ave 531304 max 531304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531304 Ave neighs/atom = 132.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.86028897629, Press = 2.39909192770376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17452.391 -17452.391 -17621.016 -17621.016 326.21697 326.21697 44213.532 44213.532 1947.6625 1947.6625 35000 -17448.101 -17448.101 -17616.802 -17616.802 326.36458 326.36458 44285.584 44285.584 -350.99686 -350.99686 Loop time of 17.3948 on 1 procs for 1000 steps with 4000 atoms Performance: 4.967 ns/day, 4.832 hours/ns, 57.488 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.986 | 16.986 | 16.986 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039317 | 0.039317 | 0.039317 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32992 | 0.32992 | 0.32992 | 0.0 | 1.90 Other | | 0.03965 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531240 ave 531240 max 531240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531240 Ave neighs/atom = 132.81 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.897757499832, Press = -0.395513501360642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17448.101 -17448.101 -17616.802 -17616.802 326.36458 326.36458 44285.584 44285.584 -350.99686 -350.99686 36000 -17455.218 -17455.218 -17626.931 -17626.931 332.19115 332.19115 44278.495 44278.495 -1277.1406 -1277.1406 Loop time of 23.326 on 1 procs for 1000 steps with 4000 atoms Performance: 3.704 ns/day, 6.479 hours/ns, 42.871 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.764 | 22.764 | 22.764 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13948 | 0.13948 | 0.13948 | 0.0 | 0.60 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38249 | 0.38249 | 0.38249 | 0.0 | 1.64 Other | | 0.03985 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530690 ave 530690 max 530690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530690 Ave neighs/atom = 132.673 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.900575178131, Press = 3.20394028949384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17455.218 -17455.218 -17626.931 -17626.931 332.19115 332.19115 44278.495 44278.495 -1277.1406 -1277.1406 37000 -17448.406 -17448.406 -17620.389 -17620.389 332.7141 332.7141 44215.572 44215.572 2056.1089 2056.1089 Loop time of 22.3541 on 1 procs for 1000 steps with 4000 atoms Performance: 3.865 ns/day, 6.209 hours/ns, 44.735 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.902 | 21.902 | 21.902 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079277 | 0.079277 | 0.079277 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28336 | 0.28336 | 0.28336 | 0.0 | 1.27 Other | | 0.08987 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531372 ave 531372 max 531372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531372 Ave neighs/atom = 132.843 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.887911690801, Press = 1.18692730632764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17448.406 -17448.406 -17620.389 -17620.389 332.7141 332.7141 44215.572 44215.572 2056.1089 2056.1089 38000 -17451.697 -17451.697 -17621.58 -17621.58 328.65063 328.65063 44279.452 44279.452 -687.74286 -687.74286 Loop time of 22.6839 on 1 procs for 1000 steps with 4000 atoms Performance: 3.809 ns/day, 6.301 hours/ns, 44.084 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.147 | 22.147 | 22.147 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098605 | 0.098605 | 0.098605 | 0.0 | 0.43 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.41036 | 0.41036 | 0.41036 | 0.0 | 1.81 Other | | 0.0279 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531422 ave 531422 max 531422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531422 Ave neighs/atom = 132.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.927167697949, Press = 0.549109458983867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17451.697 -17451.697 -17621.58 -17621.58 328.65063 328.65063 44279.452 44279.452 -687.74286 -687.74286 39000 -17448.218 -17448.218 -17621.576 -17621.576 335.37399 335.37399 44258.883 44258.883 221.49902 221.49902 Loop time of 23.3229 on 1 procs for 1000 steps with 4000 atoms Performance: 3.705 ns/day, 6.479 hours/ns, 42.876 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.751 | 22.751 | 22.751 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078736 | 0.078736 | 0.078736 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43355 | 0.43355 | 0.43355 | 0.0 | 1.86 Other | | 0.06003 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531344 ave 531344 max 531344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531344 Ave neighs/atom = 132.836 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.928392409149, Press = 1.77233987067683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17448.218 -17448.218 -17621.576 -17621.576 335.37399 335.37399 44258.883 44258.883 221.49902 221.49902 40000 -17452.403 -17452.403 -17622.769 -17622.769 329.58448 329.58448 44244.489 44244.489 608.63278 608.63278 Loop time of 23.6155 on 1 procs for 1000 steps with 4000 atoms Performance: 3.659 ns/day, 6.560 hours/ns, 42.345 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.023 | 23.023 | 23.023 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11901 | 0.11901 | 0.11901 | 0.0 | 0.50 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39351 | 0.39351 | 0.39351 | 0.0 | 1.67 Other | | 0.07975 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531402 ave 531402 max 531402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531402 Ave neighs/atom = 132.851 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.944745012383, Press = 0.87012546824084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17452.403 -17452.403 -17622.769 -17622.769 329.58448 329.58448 44244.489 44244.489 608.63278 608.63278 41000 -17455.643 -17455.643 -17624.542 -17624.542 326.7475 326.7475 44276.843 44276.843 -968.62907 -968.62907 Loop time of 23.4674 on 1 procs for 1000 steps with 4000 atoms Performance: 3.682 ns/day, 6.519 hours/ns, 42.612 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.88 | 22.88 | 22.88 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099149 | 0.099149 | 0.099149 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38858 | 0.38858 | 0.38858 | 0.0 | 1.66 Other | | 0.09981 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531556 ave 531556 max 531556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531556 Ave neighs/atom = 132.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.929723301112, Press = 0.87406653543633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17455.643 -17455.643 -17624.542 -17624.542 326.7475 326.7475 44276.843 44276.843 -968.62907 -968.62907 42000 -17446.788 -17446.788 -17620.437 -17620.437 335.93564 335.93564 44222.874 44222.874 1808.3569 1808.3569 Loop time of 23.7745 on 1 procs for 1000 steps with 4000 atoms Performance: 3.634 ns/day, 6.604 hours/ns, 42.062 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.244 | 23.244 | 23.244 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07901 | 0.07901 | 0.07901 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36146 | 0.36146 | 0.36146 | 0.0 | 1.52 Other | | 0.09 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531532 ave 531532 max 531532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531532 Ave neighs/atom = 132.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.937706033555, Press = 2.65875174033323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17446.788 -17446.788 -17620.437 -17620.437 335.93564 335.93564 44222.874 44222.874 1808.3569 1808.3569 43000 -17453.042 -17453.042 -17623.165 -17623.165 329.11475 329.11475 44241.6 44241.6 619.19083 619.19083 Loop time of 23.1613 on 1 procs for 1000 steps with 4000 atoms Performance: 3.730 ns/day, 6.434 hours/ns, 43.175 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.579 | 22.579 | 22.579 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15902 | 0.15902 | 0.15902 | 0.0 | 0.69 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.40424 | 0.40424 | 0.40424 | 0.0 | 1.75 Other | | 0.01944 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531414 ave 531414 max 531414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531414 Ave neighs/atom = 132.853 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.973940786934, Press = -0.925290527756269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17453.042 -17453.042 -17623.165 -17623.165 329.11475 329.11475 44241.6 44241.6 619.19083 619.19083 44000 -17450.546 -17450.546 -17620.009 -17620.009 327.83819 327.83819 44289.378 44289.378 -891.80031 -891.80031 Loop time of 23.6173 on 1 procs for 1000 steps with 4000 atoms Performance: 3.658 ns/day, 6.560 hours/ns, 42.342 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.087 | 23.087 | 23.087 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088839 | 0.088839 | 0.088839 | 0.0 | 0.38 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.40223 | 0.40223 | 0.40223 | 0.0 | 1.70 Other | | 0.03962 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531438 ave 531438 max 531438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531438 Ave neighs/atom = 132.859 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.933582761979, Press = 1.85417242164218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17450.546 -17450.546 -17620.009 -17620.009 327.83819 327.83819 44289.378 44289.378 -891.80031 -891.80031 45000 -17446.352 -17446.352 -17621.358 -17621.358 338.56046 338.56046 44238.084 44238.084 1091.0787 1091.0787 Loop time of 22.5603 on 1 procs for 1000 steps with 4000 atoms Performance: 3.830 ns/day, 6.267 hours/ns, 44.326 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.03 | 22.03 | 22.03 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11868 | 0.11868 | 0.11868 | 0.0 | 0.53 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35184 | 0.35184 | 0.35184 | 0.0 | 1.56 Other | | 0.05951 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531042 ave 531042 max 531042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531042 Ave neighs/atom = 132.761 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.950801617185, Press = 0.912663173565186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17446.352 -17446.352 -17621.358 -17621.358 338.56046 338.56046 44238.084 44238.084 1091.0787 1091.0787 46000 -17452.162 -17452.162 -17622.876 -17622.876 330.25882 330.25882 44265.023 44265.023 -195.61992 -195.61992 Loop time of 23.6276 on 1 procs for 1000 steps with 4000 atoms Performance: 3.657 ns/day, 6.563 hours/ns, 42.323 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.005 | 23.005 | 23.005 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099147 | 0.099147 | 0.099147 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46369 | 0.46369 | 0.46369 | 0.0 | 1.96 Other | | 0.05991 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531634 ave 531634 max 531634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531634 Ave neighs/atom = 132.909 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.986976450851, Press = 1.03438158156242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17452.162 -17452.162 -17622.876 -17622.876 330.25882 330.25882 44265.023 44265.023 -195.61992 -195.61992 47000 -17447.81 -17447.81 -17621.467 -17621.467 335.95006 335.95006 44272.514 44272.514 -262.8173 -262.8173 Loop time of 21.3635 on 1 procs for 1000 steps with 4000 atoms Performance: 4.044 ns/day, 5.934 hours/ns, 46.809 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.812 | 20.812 | 20.812 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1189 | 0.1189 | 0.1189 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39265 | 0.39265 | 0.39265 | 0.0 | 1.84 Other | | 0.03975 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531680 ave 531680 max 531680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531680 Ave neighs/atom = 132.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.018115016502, Press = 1.13283697976462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17447.81 -17447.81 -17621.467 -17621.467 335.95006 335.95006 44272.514 44272.514 -262.8173 -262.8173 48000 -17458.144 -17458.144 -17626.527 -17626.527 325.74656 325.74656 44228.825 44228.825 661.61781 661.61781 Loop time of 22.1822 on 1 procs for 1000 steps with 4000 atoms Performance: 3.895 ns/day, 6.162 hours/ns, 45.081 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.57 | 21.57 | 21.57 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0587 | 0.0587 | 0.0587 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49417 | 0.49417 | 0.49417 | 0.0 | 2.23 Other | | 0.05944 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531284 ave 531284 max 531284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531284 Ave neighs/atom = 132.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.986647330399, Press = 1.17977194150804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17458.144 -17458.144 -17626.527 -17626.527 325.74656 325.74656 44228.825 44228.825 661.61781 661.61781 49000 -17449.572 -17449.572 -17622.639 -17622.639 334.80908 334.80908 44265.052 44265.052 -113.82994 -113.82994 Loop time of 22.2908 on 1 procs for 1000 steps with 4000 atoms Performance: 3.876 ns/day, 6.192 hours/ns, 44.862 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.699 | 21.699 | 21.699 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13933 | 0.13933 | 0.13933 | 0.0 | 0.63 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41294 | 0.41294 | 0.41294 | 0.0 | 1.85 Other | | 0.03969 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531830 ave 531830 max 531830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531830 Ave neighs/atom = 132.958 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.974792386148, Press = 0.558342534078813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17449.572 -17449.572 -17622.639 -17622.639 334.80908 334.80908 44265.052 44265.052 -113.82994 -113.82994 50000 -17445.492 -17445.492 -17621.136 -17621.136 339.79593 339.79593 44279.641 44279.641 -481.60241 -481.60241 Loop time of 21.74 on 1 procs for 1000 steps with 4000 atoms Performance: 3.974 ns/day, 6.039 hours/ns, 45.998 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.152 | 21.152 | 21.152 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13176 | 0.13176 | 0.13176 | 0.0 | 0.61 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41605 | 0.41605 | 0.41605 | 0.0 | 1.91 Other | | 0.03993 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531594 ave 531594 max 531594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531594 Ave neighs/atom = 132.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.958353055518, Press = 1.65625800658522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17445.492 -17445.492 -17621.136 -17621.136 339.79593 339.79593 44279.641 44279.641 -481.60241 -481.60241 51000 -17451.565 -17451.565 -17625.492 -17625.492 336.47412 336.47412 44216.603 44216.603 1502.1363 1502.1363 Loop time of 22.5552 on 1 procs for 1000 steps with 4000 atoms Performance: 3.831 ns/day, 6.265 hours/ns, 44.336 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.072 | 22.072 | 22.072 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058631 | 0.058631 | 0.058631 | 0.0 | 0.26 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.3851 | 0.3851 | 0.3851 | 0.0 | 1.71 Other | | 0.03974 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531300 ave 531300 max 531300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531300 Ave neighs/atom = 132.825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 44259.5308060507 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0