# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.518121153116226*${_u_distance} variable latticeconst_converted equal 3.518121153116226*1 lattice fcc ${latticeconst_converted} lattice fcc 3.51812115311623 Lattice spacing in x,y,z = 3.51812 3.51812 3.51812 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.1812 35.1812 35.1812) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000475168 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevKramerHao_2012_Ni__MO_832600236922_005 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 43544.4062775744 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43544.4062775744/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43544.4062775744/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43544.4062775744/(1*1*${_u_distance}) variable V0_metal equal 43544.4062775744/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43544.4062775744*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43544.4062775744 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17369.826 -17369.826 -17542.035 -17542.035 333.15 333.15 43544.406 43544.406 4224.1253 4224.1253 1000 -17190.484 -17190.484 -17362.947 -17362.947 333.64127 333.64127 43982.418 43982.418 -1544.2562 -1544.2562 Loop time of 44.2877 on 1 procs for 1000 steps with 4000 atoms Performance: 1.951 ns/day, 12.302 hours/ns, 22.580 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.703 | 43.703 | 43.703 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12271 | 0.12271 | 0.12271 | 0.0 | 0.28 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.42022 | 0.42022 | 0.42022 | 0.0 | 0.95 Other | | 0.04155 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17190.484 -17190.484 -17362.947 -17362.947 333.64127 333.64127 43982.418 43982.418 -1544.2562 -1544.2562 2000 -17200.786 -17200.786 -17368.453 -17368.453 324.36458 324.36458 43887.823 43887.823 1451.8334 1451.8334 Loop time of 46.2333 on 1 procs for 1000 steps with 4000 atoms Performance: 1.869 ns/day, 12.843 hours/ns, 21.629 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.558 | 45.558 | 45.558 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13359 | 0.13359 | 0.13359 | 0.0 | 0.29 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.5004 | 0.5004 | 0.5004 | 0.0 | 1.08 Other | | 0.0416 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786226 ave 786226 max 786226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786226 Ave neighs/atom = 196.556 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17200.786 -17200.786 -17368.453 -17368.453 324.36458 324.36458 43887.823 43887.823 1451.8334 1451.8334 3000 -17199.342 -17199.342 -17370.283 -17370.283 330.69672 330.69672 43925.876 43925.876 -150.80884 -150.80884 Loop time of 46.3982 on 1 procs for 1000 steps with 4000 atoms Performance: 1.862 ns/day, 12.888 hours/ns, 21.553 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.499 | 45.499 | 45.499 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19375 | 0.19375 | 0.19375 | 0.0 | 0.42 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.62135 | 0.62135 | 0.62135 | 0.0 | 1.34 Other | | 0.08441 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787396 ave 787396 max 787396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787396 Ave neighs/atom = 196.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17199.342 -17199.342 -17370.283 -17370.283 330.69672 330.69672 43925.876 43925.876 -150.80884 -150.80884 4000 -17195.87 -17195.87 -17367.984 -17367.984 332.96613 332.96613 43920.844 43920.844 243.36856 243.36856 Loop time of 47.3716 on 1 procs for 1000 steps with 4000 atoms Performance: 1.824 ns/day, 13.159 hours/ns, 21.110 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.667 | 46.667 | 46.667 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11369 | 0.11369 | 0.11369 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.50993 | 0.50993 | 0.50993 | 0.0 | 1.08 Other | | 0.08141 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787170 ave 787170 max 787170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787170 Ave neighs/atom = 196.792 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17195.87 -17195.87 -17367.984 -17367.984 332.96613 332.96613 43920.844 43920.844 243.36856 243.36856 5000 -17202.009 -17202.009 -17372.321 -17372.321 329.47937 329.47937 43932.306 43932.306 -432.27209 -432.27209 Loop time of 47.2009 on 1 procs for 1000 steps with 4000 atoms Performance: 1.830 ns/day, 13.111 hours/ns, 21.186 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.54 | 46.54 | 46.54 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11394 | 0.11394 | 0.11394 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46578 | 0.46578 | 0.46578 | 0.0 | 0.99 Other | | 0.08135 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786700 ave 786700 max 786700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786700 Ave neighs/atom = 196.675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.855403494669, Press = 1646.79170013877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17202.009 -17202.009 -17372.321 -17372.321 329.47937 329.47937 43932.306 43932.306 -432.27209 -432.27209 6000 -17197.217 -17197.217 -17365.546 -17365.546 325.64392 325.64392 43949.647 43949.647 -526.49243 -526.49243 Loop time of 47.3925 on 1 procs for 1000 steps with 4000 atoms Performance: 1.823 ns/day, 13.165 hours/ns, 21.100 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.803 | 46.803 | 46.803 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07309 | 0.07309 | 0.07309 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49512 | 0.49512 | 0.49512 | 0.0 | 1.04 Other | | 0.02141 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787292 ave 787292 max 787292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787292 Ave neighs/atom = 196.823 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.76908923597, Press = 32.6858863310964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17197.217 -17197.217 -17365.546 -17365.546 325.64392 325.64392 43949.647 43949.647 -526.49243 -526.49243 7000 -17201.659 -17201.659 -17371.408 -17371.408 328.39117 328.39117 43902.676 43902.676 642.38433 642.38433 Loop time of 45.6448 on 1 procs for 1000 steps with 4000 atoms Performance: 1.893 ns/day, 12.679 hours/ns, 21.908 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.025 | 45.025 | 45.025 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15353 | 0.15353 | 0.15353 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37475 | 0.37475 | 0.37475 | 0.0 | 0.82 Other | | 0.09133 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786132 ave 786132 max 786132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786132 Ave neighs/atom = 196.533 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.089049213758, Press = 50.3973927890097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17201.659 -17201.659 -17371.408 -17371.408 328.39117 328.39117 43902.676 43902.676 642.38433 642.38433 8000 -17198.693 -17198.693 -17367.918 -17367.918 327.37711 327.37711 43931.86 43931.86 -336.22513 -336.22513 Loop time of 44.8902 on 1 procs for 1000 steps with 4000 atoms Performance: 1.925 ns/day, 12.469 hours/ns, 22.277 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.181 | 44.181 | 44.181 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1334 | 0.1334 | 0.1334 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47422 | 0.47422 | 0.47422 | 0.0 | 1.06 Other | | 0.1014 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787354 ave 787354 max 787354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787354 Ave neighs/atom = 196.839 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.775659470555, Press = 20.1932520022772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17198.693 -17198.693 -17367.918 -17367.918 327.37711 327.37711 43931.86 43931.86 -336.22513 -336.22513 9000 -17200.621 -17200.621 -17372.257 -17372.257 332.04067 332.04067 43900.802 43900.802 885.51684 885.51684 Loop time of 45.1086 on 1 procs for 1000 steps with 4000 atoms Performance: 1.915 ns/day, 12.530 hours/ns, 22.169 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.428 | 44.428 | 44.428 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13379 | 0.13379 | 0.13379 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.50531 | 0.50531 | 0.50531 | 0.0 | 1.12 Other | | 0.04159 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786960 ave 786960 max 786960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786960 Ave neighs/atom = 196.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.881969559684, Press = 28.8793033911798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17200.621 -17200.621 -17372.257 -17372.257 332.04067 332.04067 43900.802 43900.802 885.51684 885.51684 10000 -17196.094 -17196.094 -17368.038 -17368.038 332.63736 332.63736 43961.346 43961.346 -1298.193 -1298.193 Loop time of 42.5013 on 1 procs for 1000 steps with 4000 atoms Performance: 2.033 ns/day, 11.806 hours/ns, 23.529 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.865 | 41.865 | 41.865 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19321 | 0.19321 | 0.19321 | 0.0 | 0.45 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.3817 | 0.3817 | 0.3817 | 0.0 | 0.90 Other | | 0.0614 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787248 ave 787248 max 787248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787248 Ave neighs/atom = 196.812 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.683330827373, Press = 4.39257590141022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17196.094 -17196.094 -17368.038 -17368.038 332.63736 332.63736 43961.346 43961.346 -1298.193 -1298.193 11000 -17194.778 -17194.778 -17371.662 -17371.662 342.19292 342.19292 43896.333 43896.333 1054.7488 1054.7488 Loop time of 42.8235 on 1 procs for 1000 steps with 4000 atoms Performance: 2.018 ns/day, 11.895 hours/ns, 23.352 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.185 | 42.185 | 42.185 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11382 | 0.11382 | 0.11382 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43886 | 0.43886 | 0.43886 | 0.0 | 1.02 Other | | 0.08589 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786448 ave 786448 max 786448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786448 Ave neighs/atom = 196.612 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.768407816132, Press = 22.4760643933531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17194.778 -17194.778 -17371.662 -17371.662 342.19292 342.19292 43896.333 43896.333 1054.7488 1054.7488 12000 -17197.209 -17197.209 -17370.753 -17370.753 335.73281 335.73281 43946.245 43946.245 -844.04876 -844.04876 Loop time of 40.8925 on 1 procs for 1000 steps with 4000 atoms Performance: 2.113 ns/day, 11.359 hours/ns, 24.454 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.339 | 40.339 | 40.339 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092778 | 0.092778 | 0.092778 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4389 | 0.4389 | 0.4389 | 0.0 | 1.07 Other | | 0.0213 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787346 ave 787346 max 787346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787346 Ave neighs/atom = 196.837 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.897532719423, Press = 8.31635421193086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17197.209 -17197.209 -17370.753 -17370.753 335.73281 335.73281 43946.245 43946.245 -844.04876 -844.04876 13000 -17200.177 -17200.177 -17372.647 -17372.647 333.65489 333.65489 43904.283 43904.283 645.04269 645.04269 Loop time of 40.4564 on 1 procs for 1000 steps with 4000 atoms Performance: 2.136 ns/day, 11.238 hours/ns, 24.718 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.917 | 39.917 | 39.917 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10303 | 0.10303 | 0.10303 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39524 | 0.39524 | 0.39524 | 0.0 | 0.98 Other | | 0.04122 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787024 ave 787024 max 787024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787024 Ave neighs/atom = 196.756 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.081876272764, Press = 13.9772694533866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17200.177 -17200.177 -17372.647 -17372.647 333.65489 333.65489 43904.283 43904.283 645.04269 645.04269 14000 -17189.851 -17189.851 -17364.449 -17364.449 337.77221 337.77221 43968.068 43968.068 -1161.9123 -1161.9123 Loop time of 41.5942 on 1 procs for 1000 steps with 4000 atoms Performance: 2.077 ns/day, 11.554 hours/ns, 24.042 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.038 | 41.038 | 41.038 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052991 | 0.052991 | 0.052991 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46146 | 0.46146 | 0.46146 | 0.0 | 1.11 Other | | 0.04143 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787320 ave 787320 max 787320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787320 Ave neighs/atom = 196.83 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.291117634443, Press = 2.73219536516672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17189.851 -17189.851 -17364.449 -17364.449 337.77221 337.77221 43968.068 43968.068 -1161.9123 -1161.9123 15000 -17201.594 -17201.594 -17369.306 -17369.306 324.45021 324.45021 43872.548 43872.548 1870.3797 1870.3797 Loop time of 40.1463 on 1 procs for 1000 steps with 4000 atoms Performance: 2.152 ns/day, 11.152 hours/ns, 24.909 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.615 | 39.615 | 39.615 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1335 | 0.1335 | 0.1335 | 0.0 | 0.33 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.3562 | 0.3562 | 0.3562 | 0.0 | 0.89 Other | | 0.04131 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786026 ave 786026 max 786026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786026 Ave neighs/atom = 196.506 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.299735013938, Press = 11.7421435267273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17201.594 -17201.594 -17369.306 -17369.306 324.45021 324.45021 43872.548 43872.548 1870.3797 1870.3797 16000 -17196.387 -17196.387 -17370.498 -17370.498 336.82918 336.82918 44018.147 44018.147 -3439.3414 -3439.3414 Loop time of 46.851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.844 ns/day, 13.014 hours/ns, 21.344 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.219 | 46.219 | 46.219 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19417 | 0.19417 | 0.19417 | 0.0 | 0.41 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.39632 | 0.39632 | 0.39632 | 0.0 | 0.85 Other | | 0.04169 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787690 ave 787690 max 787690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787690 Ave neighs/atom = 196.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.416259917657, Press = 5.12352027394166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17196.387 -17196.387 -17370.498 -17370.498 336.82918 336.82918 44018.147 44018.147 -3439.3414 -3439.3414 17000 -17198.039 -17198.039 -17371.047 -17371.047 334.69522 334.69522 43874.403 43874.403 1969.0692 1969.0692 Loop time of 48.2006 on 1 procs for 1000 steps with 4000 atoms Performance: 1.793 ns/day, 13.389 hours/ns, 20.747 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.216 | 47.216 | 47.216 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17409 | 0.17409 | 0.17409 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.74892 | 0.74892 | 0.74892 | 0.0 | 1.55 Other | | 0.06177 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786066 ave 786066 max 786066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786066 Ave neighs/atom = 196.517 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.508618781304, Press = 6.33614788601315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17198.039 -17198.039 -17371.047 -17371.047 334.69522 334.69522 43874.403 43874.403 1969.0692 1969.0692 18000 -17199.447 -17199.447 -17370.744 -17370.744 331.38582 331.38582 43933.407 43933.407 -303.68772 -303.68772 Loop time of 46.5238 on 1 procs for 1000 steps with 4000 atoms Performance: 1.857 ns/day, 12.923 hours/ns, 21.494 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.702 | 45.702 | 45.702 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16342 | 0.16342 | 0.16342 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.55644 | 0.55644 | 0.55644 | 0.0 | 1.20 Other | | 0.1017 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787776 ave 787776 max 787776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787776 Ave neighs/atom = 196.944 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.666398723369, Press = 7.56508287122596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17199.447 -17199.447 -17370.744 -17370.744 331.38582 331.38582 43933.407 43933.407 -303.68772 -303.68772 19000 -17193.56 -17193.56 -17370.408 -17370.408 342.12442 342.12442 43917.166 43917.166 311.04549 311.04549 Loop time of 45.6934 on 1 procs for 1000 steps with 4000 atoms Performance: 1.891 ns/day, 12.693 hours/ns, 21.885 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.093 | 45.093 | 45.093 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073573 | 0.073573 | 0.073573 | 0.0 | 0.16 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.42503 | 0.42503 | 0.42503 | 0.0 | 0.93 Other | | 0.1015 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786944 ave 786944 max 786944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786944 Ave neighs/atom = 196.736 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.684132020987, Press = 6.5656648564393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17193.56 -17193.56 -17370.408 -17370.408 342.12442 342.12442 43917.166 43917.166 311.04549 311.04549 20000 -17196.212 -17196.212 -17368.515 -17368.515 333.33043 333.33043 43959.99 43959.99 -1227.2641 -1227.2641 Loop time of 46.6848 on 1 procs for 1000 steps with 4000 atoms Performance: 1.851 ns/day, 12.968 hours/ns, 21.420 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.754 | 45.754 | 45.754 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22501 | 0.22501 | 0.22501 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.66427 | 0.66427 | 0.66427 | 0.0 | 1.42 Other | | 0.04175 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787318 ave 787318 max 787318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787318 Ave neighs/atom = 196.829 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.609123563943, Press = 5.16818513082388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17196.212 -17196.212 -17368.515 -17368.515 333.33043 333.33043 43959.99 43959.99 -1227.2641 -1227.2641 21000 -17198.284 -17198.284 -17371.835 -17371.835 335.74724 335.74724 43887.192 43887.192 1278.9781 1278.9781 Loop time of 45.338 on 1 procs for 1000 steps with 4000 atoms Performance: 1.906 ns/day, 12.594 hours/ns, 22.057 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.535 | 44.535 | 44.535 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11533 | 0.11533 | 0.11533 | 0.0 | 0.25 Output | 0.020087 | 0.020087 | 0.020087 | 0.0 | 0.04 Modify | 0.60557 | 0.60557 | 0.60557 | 0.0 | 1.34 Other | | 0.06164 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786766 ave 786766 max 786766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786766 Ave neighs/atom = 196.691 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.501580837524, Press = 4.38441725451581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17198.284 -17198.284 -17371.835 -17371.835 335.74724 335.74724 43887.192 43887.192 1278.9781 1278.9781 22000 -17196.365 -17196.365 -17369.49 -17369.49 334.92331 334.92331 43973.662 43973.662 -1780.6436 -1780.6436 Loop time of 48.2532 on 1 procs for 1000 steps with 4000 atoms Performance: 1.791 ns/day, 13.404 hours/ns, 20.724 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.61 | 47.61 | 47.61 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094426 | 0.094426 | 0.094426 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.47649 | 0.47649 | 0.47649 | 0.0 | 0.99 Other | | 0.07221 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787630 ave 787630 max 787630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787630 Ave neighs/atom = 196.907 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.443564000553, Press = 7.85086599416023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17196.365 -17196.365 -17369.49 -17369.49 334.92331 334.92331 43973.662 43973.662 -1780.6436 -1780.6436 23000 -17197.408 -17197.408 -17368.958 -17368.958 331.87546 331.87546 43898.728 43898.728 1055.8177 1055.8177 Loop time of 47.5688 on 1 procs for 1000 steps with 4000 atoms Performance: 1.816 ns/day, 13.214 hours/ns, 21.022 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.747 | 46.747 | 46.747 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1738 | 0.1738 | 0.1738 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.56579 | 0.56579 | 0.56579 | 0.0 | 1.19 Other | | 0.08177 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786704 ave 786704 max 786704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786704 Ave neighs/atom = 196.676 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.405635000218, Press = -0.066576038888148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17197.408 -17197.408 -17368.958 -17368.958 331.87546 331.87546 43898.728 43898.728 1055.8177 1055.8177 24000 -17198.705 -17198.705 -17369.939 -17369.939 331.26325 331.26325 43932.462 43932.462 -259.48801 -259.48801 Loop time of 52.1474 on 1 procs for 1000 steps with 4000 atoms Performance: 1.657 ns/day, 14.485 hours/ns, 19.176 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.435 | 51.435 | 51.435 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22462 | 0.22462 | 0.22462 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44564 | 0.44564 | 0.44564 | 0.0 | 0.85 Other | | 0.04162 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787566 ave 787566 max 787566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787566 Ave neighs/atom = 196.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.361943907971, Press = 7.57985293298735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17198.705 -17198.705 -17369.939 -17369.939 331.26325 331.26325 43932.462 43932.462 -259.48801 -259.48801 25000 -17201.962 -17201.962 -17373.377 -17373.377 331.61298 331.61298 43928.55 43928.55 -341.65109 -341.65109 Loop time of 53.6463 on 1 procs for 1000 steps with 4000 atoms Performance: 1.611 ns/day, 14.902 hours/ns, 18.641 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.705 | 52.705 | 52.705 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.145 | 0.145 | 0.145 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.72444 | 0.72444 | 0.72444 | 0.0 | 1.35 Other | | 0.07217 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786984 ave 786984 max 786984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786984 Ave neighs/atom = 196.746 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.350651993527, Press = 2.10320868265738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17201.962 -17201.962 -17373.377 -17373.377 331.61298 331.61298 43928.55 43928.55 -341.65109 -341.65109 26000 -17200.169 -17200.169 -17369.507 -17369.507 327.59587 327.59587 43902.416 43902.416 795.43735 795.43735 Loop time of 52.8904 on 1 procs for 1000 steps with 4000 atoms Performance: 1.634 ns/day, 14.692 hours/ns, 18.907 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.009 | 52.009 | 52.009 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13397 | 0.13397 | 0.13397 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.70607 | 0.70607 | 0.70607 | 0.0 | 1.33 Other | | 0.0417 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787252 ave 787252 max 787252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787252 Ave neighs/atom = 196.813 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.321813127639, Press = 5.17255445668733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17200.169 -17200.169 -17369.507 -17369.507 327.59587 327.59587 43902.416 43902.416 795.43735 795.43735 27000 -17196.332 -17196.332 -17367.513 -17367.513 331.16167 331.16167 43954.991 43954.991 -1193.1491 -1193.1491 Loop time of 53.0152 on 1 procs for 1000 steps with 4000 atoms Performance: 1.630 ns/day, 14.726 hours/ns, 18.863 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.042 | 52.042 | 52.042 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3549 | 0.3549 | 0.3549 | 0.0 | 0.67 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.54655 | 0.54655 | 0.54655 | 0.0 | 1.03 Other | | 0.0718 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787240 ave 787240 max 787240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787240 Ave neighs/atom = 196.81 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.233633829873, Press = 3.28570230235114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17196.332 -17196.332 -17367.513 -17367.513 331.16167 331.16167 43954.991 43954.991 -1193.1491 -1193.1491 28000 -17202.632 -17202.632 -17374.19 -17374.19 331.89005 331.89005 43854.336 43854.336 2368.1759 2368.1759 Loop time of 53.6648 on 1 procs for 1000 steps with 4000 atoms Performance: 1.610 ns/day, 14.907 hours/ns, 18.634 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.036 | 53.036 | 53.036 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11385 | 0.11385 | 0.11385 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45289 | 0.45289 | 0.45289 | 0.0 | 0.84 Other | | 0.06164 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786930 ave 786930 max 786930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786930 Ave neighs/atom = 196.732 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.168560963144, Press = 3.61495646325241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17202.632 -17202.632 -17374.19 -17374.19 331.89005 331.89005 43854.336 43854.336 2368.1759 2368.1759 29000 -17196.858 -17196.858 -17369.197 -17369.197 333.40112 333.40112 44000.558 44000.558 -2695.0696 -2695.0696 Loop time of 53.5525 on 1 procs for 1000 steps with 4000 atoms Performance: 1.613 ns/day, 14.876 hours/ns, 18.673 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.781 | 52.781 | 52.781 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.184 | 0.184 | 0.184 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.51619 | 0.51619 | 0.51619 | 0.0 | 0.96 Other | | 0.0715 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788238 ave 788238 max 788238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788238 Ave neighs/atom = 197.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.230099041161, Press = 4.61064322828417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17196.858 -17196.858 -17369.197 -17369.197 333.40112 333.40112 44000.558 44000.558 -2695.0696 -2695.0696 30000 -17202.259 -17202.259 -17371.915 -17371.915 328.21134 328.21134 43888.512 43888.512 1125.7835 1125.7835 Loop time of 53.5937 on 1 procs for 1000 steps with 4000 atoms Performance: 1.612 ns/day, 14.887 hours/ns, 18.659 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.66 | 52.66 | 52.66 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18467 | 0.18467 | 0.18467 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.66656 | 0.66656 | 0.66656 | 0.0 | 1.24 Other | | 0.0819 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 785890 ave 785890 max 785890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785890 Ave neighs/atom = 196.472 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.212836377525, Press = 2.16365894929592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17202.259 -17202.259 -17371.915 -17371.915 328.21134 328.21134 43888.512 43888.512 1125.7835 1125.7835 31000 -17197.513 -17197.513 -17366.32 -17366.32 326.56993 326.56993 43937.997 43937.997 -289.39495 -289.39495 Loop time of 51.9899 on 1 procs for 1000 steps with 4000 atoms Performance: 1.662 ns/day, 14.442 hours/ns, 19.235 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.207 | 51.207 | 51.207 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2544 | 0.2544 | 0.2544 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.50628 | 0.50628 | 0.50628 | 0.0 | 0.97 Other | | 0.02179 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787842 ave 787842 max 787842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787842 Ave neighs/atom = 196.96 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.193500377296, Press = 3.9741811053111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17197.513 -17197.513 -17366.32 -17366.32 326.56993 326.56993 43937.997 43937.997 -289.39495 -289.39495 32000 -17202.248 -17202.248 -17373.41 -17373.41 331.1241 331.1241 43935.745 43935.745 -621.59847 -621.59847 Loop time of 53.887 on 1 procs for 1000 steps with 4000 atoms Performance: 1.603 ns/day, 14.969 hours/ns, 18.557 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.983 | 52.983 | 52.983 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16453 | 0.16453 | 0.16453 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.6278 | 0.6278 | 0.6278 | 0.0 | 1.17 Other | | 0.1118 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786476 ave 786476 max 786476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786476 Ave neighs/atom = 196.619 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153490149586, Press = 2.28504626953441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17202.248 -17202.248 -17373.41 -17373.41 331.1241 331.1241 43935.745 43935.745 -621.59847 -621.59847 33000 -17196.013 -17196.013 -17370.95 -17370.95 338.42775 338.42775 43918.955 43918.955 237.76222 237.76222 Loop time of 52.1164 on 1 procs for 1000 steps with 4000 atoms Performance: 1.658 ns/day, 14.477 hours/ns, 19.188 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.459 | 51.459 | 51.459 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14353 | 0.14353 | 0.14353 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.49222 | 0.49222 | 0.49222 | 0.0 | 0.94 Other | | 0.02139 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787312 ave 787312 max 787312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787312 Ave neighs/atom = 196.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.124076027289, Press = 3.65380417481396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17196.013 -17196.013 -17370.95 -17370.95 338.42775 338.42775 43918.955 43918.955 237.76222 237.76222 34000 -17200.341 -17200.341 -17372.669 -17372.669 333.38028 333.38028 43943.494 43943.494 -783.01272 -783.01272 Loop time of 52.2933 on 1 procs for 1000 steps with 4000 atoms Performance: 1.652 ns/day, 14.526 hours/ns, 19.123 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.522 | 51.522 | 51.522 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18393 | 0.18393 | 0.18393 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.56588 | 0.56588 | 0.56588 | 0.0 | 1.08 Other | | 0.02148 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787270 ave 787270 max 787270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787270 Ave neighs/atom = 196.817 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.089920019057, Press = 1.79930842276171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17200.341 -17200.341 -17372.669 -17372.669 333.38028 333.38028 43943.494 43943.494 -783.01272 -783.01272 35000 -17197.967 -17197.967 -17372.812 -17372.812 338.24961 338.24961 43865.221 43865.221 2133.4566 2133.4566 Loop time of 52.1745 on 1 procs for 1000 steps with 4000 atoms Performance: 1.656 ns/day, 14.493 hours/ns, 19.166 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.295 | 51.295 | 51.295 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19065 | 0.19065 | 0.19065 | 0.0 | 0.37 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.6468 | 0.6468 | 0.6468 | 0.0 | 1.24 Other | | 0.04174 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787038 ave 787038 max 787038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787038 Ave neighs/atom = 196.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152763019314, Press = 3.94654633669978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17197.967 -17197.967 -17372.812 -17372.812 338.24961 338.24961 43865.221 43865.221 2133.4566 2133.4566 36000 -17196.658 -17196.658 -17367.089 -17367.089 329.71095 329.71095 43997.807 43997.807 -2543.0559 -2543.0559 Loop time of 51.7454 on 1 procs for 1000 steps with 4000 atoms Performance: 1.670 ns/day, 14.374 hours/ns, 19.325 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.914 | 50.914 | 50.914 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13416 | 0.13416 | 0.13416 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.6557 | 0.6557 | 0.6557 | 0.0 | 1.27 Other | | 0.0414 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788070 ave 788070 max 788070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788070 Ave neighs/atom = 197.018 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.18841714535, Press = 1.54200316787349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17196.658 -17196.658 -17367.089 -17367.089 329.71095 329.71095 43997.807 43997.807 -2543.0559 -2543.0559 37000 -17200.135 -17200.135 -17371.596 -17371.596 331.70317 331.70317 43888.858 43888.858 1163.7196 1163.7196 Loop time of 51.6059 on 1 procs for 1000 steps with 4000 atoms Performance: 1.674 ns/day, 14.335 hours/ns, 19.378 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.991 | 50.991 | 50.991 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12671 | 0.12671 | 0.12671 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44637 | 0.44637 | 0.44637 | 0.0 | 0.86 Other | | 0.04148 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 785864 ave 785864 max 785864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785864 Ave neighs/atom = 196.466 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.191468024104, Press = 2.94637936015409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17200.135 -17200.135 -17371.596 -17371.596 331.70317 331.70317 43888.858 43888.858 1163.7196 1163.7196 38000 -17195.361 -17195.361 -17370.052 -17370.052 337.95044 337.95044 43942.802 43942.802 -523.68433 -523.68433 Loop time of 52.6748 on 1 procs for 1000 steps with 4000 atoms Performance: 1.640 ns/day, 14.632 hours/ns, 18.984 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.892 | 51.892 | 51.892 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18455 | 0.18455 | 0.18455 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.51646 | 0.51646 | 0.51646 | 0.0 | 0.98 Other | | 0.08179 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787906 ave 787906 max 787906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787906 Ave neighs/atom = 196.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.128047388339, Press = 2.31129129193203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17195.361 -17195.361 -17370.052 -17370.052 337.95044 337.95044 43942.802 43942.802 -523.68433 -523.68433 39000 -17201.331 -17201.331 -17372.403 -17372.403 330.95039 330.95039 43898.845 43898.845 909.26672 909.26672 Loop time of 52.375 on 1 procs for 1000 steps with 4000 atoms Performance: 1.650 ns/day, 14.549 hours/ns, 19.093 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.633 | 51.633 | 51.633 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094085 | 0.094085 | 0.094085 | 0.0 | 0.18 Output | 0.020084 | 0.020084 | 0.020084 | 0.0 | 0.04 Modify | 0.58592 | 0.58592 | 0.58592 | 0.0 | 1.12 Other | | 0.04159 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786662 ave 786662 max 786662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786662 Ave neighs/atom = 196.666 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.153026510592, Press = 2.37470050185094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17201.331 -17201.331 -17372.403 -17372.403 330.95039 330.95039 43898.845 43898.845 909.26672 909.26672 40000 -17193.971 -17193.971 -17367.597 -17367.597 335.89048 335.89048 43959.636 43959.636 -1158.8217 -1158.8217 Loop time of 50.1557 on 1 procs for 1000 steps with 4000 atoms Performance: 1.723 ns/day, 13.932 hours/ns, 19.938 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.274 | 49.274 | 49.274 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11366 | 0.11366 | 0.11366 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.6463 | 0.6463 | 0.6463 | 0.0 | 1.29 Other | | 0.122 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787528 ave 787528 max 787528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787528 Ave neighs/atom = 196.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.195063322231, Press = 2.37856204664635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17193.971 -17193.971 -17367.597 -17367.597 335.89048 335.89048 43959.636 43959.636 -1158.8217 -1158.8217 41000 -17200.595 -17200.595 -17371.751 -17371.751 331.11384 331.11384 43903.726 43903.726 627.94835 627.94835 Loop time of 49.9691 on 1 procs for 1000 steps with 4000 atoms Performance: 1.729 ns/day, 13.880 hours/ns, 20.012 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.125 | 49.125 | 49.125 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21462 | 0.21462 | 0.21462 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48796 | 0.48796 | 0.48796 | 0.0 | 0.98 Other | | 0.1418 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786424 ave 786424 max 786424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786424 Ave neighs/atom = 196.606 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.250244942358, Press = 1.43105379128796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17200.595 -17200.595 -17371.751 -17371.751 331.11384 331.11384 43903.726 43903.726 627.94835 627.94835 42000 -17194.357 -17194.357 -17368.58 -17368.58 337.04568 337.04568 43929.141 43929.141 -26.244057 -26.244057 Loop time of 49.2321 on 1 procs for 1000 steps with 4000 atoms Performance: 1.755 ns/day, 13.676 hours/ns, 20.312 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.492 | 48.492 | 48.492 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093341 | 0.093341 | 0.093341 | 0.0 | 0.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.52476 | 0.52476 | 0.52476 | 0.0 | 1.07 Other | | 0.1215 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787552 ave 787552 max 787552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787552 Ave neighs/atom = 196.888 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.264048686089, Press = 3.32602007219327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17194.357 -17194.357 -17368.58 -17368.58 337.04568 337.04568 43929.141 43929.141 -26.244057 -26.244057 43000 -17200.79 -17200.79 -17375.325 -17375.325 337.64961 337.64961 43914.799 43914.799 43.902146 43.902146 Loop time of 49.6864 on 1 procs for 1000 steps with 4000 atoms Performance: 1.739 ns/day, 13.802 hours/ns, 20.126 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.986 | 48.986 | 48.986 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073067 | 0.073067 | 0.073067 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.60615 | 0.60615 | 0.60615 | 0.0 | 1.22 Other | | 0.02145 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786962 ave 786962 max 786962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786962 Ave neighs/atom = 196.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.307375571908, Press = 0.408648298254073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17200.79 -17200.79 -17375.325 -17375.325 337.64961 337.64961 43914.799 43914.799 43.902146 43.902146 44000 -17197.15 -17197.15 -17372.064 -17372.064 338.38253 338.38253 43924.213 43924.213 -52.648625 -52.648625 Loop time of 48.5355 on 1 procs for 1000 steps with 4000 atoms Performance: 1.780 ns/day, 13.482 hours/ns, 20.603 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.712 | 47.712 | 47.712 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1539 | 0.1539 | 0.1539 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.62829 | 0.62829 | 0.62829 | 0.0 | 1.29 Other | | 0.04149 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787600 ave 787600 max 787600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787600 Ave neighs/atom = 196.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.294414952628, Press = 4.19030715525993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17197.15 -17197.15 -17372.064 -17372.064 338.38253 338.38253 43924.213 43924.213 -52.648625 -52.648625 45000 -17201.949 -17201.949 -17371.92 -17371.92 328.81928 328.81928 43939.847 43939.847 -717.15661 -717.15661 Loop time of 47.652 on 1 procs for 1000 steps with 4000 atoms Performance: 1.813 ns/day, 13.237 hours/ns, 20.985 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.959 | 46.959 | 46.959 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16388 | 0.16388 | 0.16388 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48719 | 0.48719 | 0.48719 | 0.0 | 1.02 Other | | 0.04184 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787088 ave 787088 max 787088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787088 Ave neighs/atom = 196.772 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.250261578165, Press = 0.924622892185143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17201.949 -17201.949 -17371.92 -17371.92 328.81928 328.81928 43939.847 43939.847 -717.15661 -717.15661 46000 -17192.679 -17192.679 -17367.49 -17367.49 338.18318 338.18318 43921.228 43921.228 397.0268 397.0268 Loop time of 48.3662 on 1 procs for 1000 steps with 4000 atoms Performance: 1.786 ns/day, 13.435 hours/ns, 20.676 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.794 | 47.794 | 47.794 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11402 | 0.11402 | 0.11402 | 0.0 | 0.24 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.34643 | 0.34643 | 0.34643 | 0.0 | 0.72 Other | | 0.1117 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787220 ave 787220 max 787220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787220 Ave neighs/atom = 196.805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.27762239446, Press = 2.40270874458614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17192.679 -17192.679 -17367.49 -17367.49 338.18318 338.18318 43921.228 43921.228 397.0268 397.0268 47000 -17199.139 -17199.139 -17369.17 -17369.17 328.93814 328.93814 43947 43947 -823.79071 -823.79071 Loop time of 47.5185 on 1 procs for 1000 steps with 4000 atoms Performance: 1.818 ns/day, 13.200 hours/ns, 21.044 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.753 | 46.753 | 46.753 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17503 | 0.17503 | 0.17503 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54845 | 0.54845 | 0.54845 | 0.0 | 1.15 Other | | 0.04187 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786802 ave 786802 max 786802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786802 Ave neighs/atom = 196.701 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.301564449951, Press = 1.84058105465124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17199.139 -17199.139 -17369.17 -17369.17 328.93814 328.93814 43947 43947 -823.79071 -823.79071 48000 -17193.657 -17193.657 -17368.871 -17368.871 338.96315 338.96315 43912.533 43912.533 631.38326 631.38326 Loop time of 46.227 on 1 procs for 1000 steps with 4000 atoms Performance: 1.869 ns/day, 12.841 hours/ns, 21.632 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.493 | 45.493 | 45.493 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2143 | 0.2143 | 0.2143 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47786 | 0.47786 | 0.47786 | 0.0 | 1.03 Other | | 0.0419 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786836 ave 786836 max 786836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786836 Ave neighs/atom = 196.709 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.309532091012, Press = 1.84427533411409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17193.657 -17193.657 -17368.871 -17368.871 338.96315 338.96315 43912.533 43912.533 631.38326 631.38326 49000 -17198.234 -17198.234 -17367.809 -17367.809 328.05589 328.05589 43966.61 43966.61 -1498.5525 -1498.5525 Loop time of 45.8844 on 1 procs for 1000 steps with 4000 atoms Performance: 1.883 ns/day, 12.746 hours/ns, 21.794 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.193 | 45.193 | 45.193 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15368 | 0.15368 | 0.15368 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4762 | 0.4762 | 0.4762 | 0.0 | 1.04 Other | | 0.06155 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787260 ave 787260 max 787260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787260 Ave neighs/atom = 196.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.353314167426, Press = 2.40339443290718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17198.234 -17198.234 -17367.809 -17367.809 328.05589 328.05589 43966.61 43966.61 -1498.5525 -1498.5525 50000 -17199.496 -17199.496 -17370.739 -17370.739 331.28051 331.28051 43903.452 43903.452 756.4286 756.4286 Loop time of 44.7619 on 1 procs for 1000 steps with 4000 atoms Performance: 1.930 ns/day, 12.434 hours/ns, 22.340 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.111 | 44.111 | 44.111 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16378 | 0.16378 | 0.16378 | 0.0 | 0.37 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.44586 | 0.44586 | 0.44586 | 0.0 | 1.00 Other | | 0.04148 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786498 ave 786498 max 786498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786498 Ave neighs/atom = 196.625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.337188445537, Press = 0.818929594232089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17199.496 -17199.496 -17370.739 -17370.739 331.28051 331.28051 43903.452 43903.452 756.4286 756.4286 51000 -17197.443 -17197.443 -17371.07 -17371.07 335.89395 335.89395 43936.571 43936.571 -413.03702 -413.03702 Loop time of 46.2109 on 1 procs for 1000 steps with 4000 atoms Performance: 1.870 ns/day, 12.836 hours/ns, 21.640 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.599 | 45.599 | 45.599 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24432 | 0.24432 | 0.24432 | 0.0 | 0.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32586 | 0.32586 | 0.32586 | 0.0 | 0.71 Other | | 0.04153 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787356 ave 787356 max 787356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787356 Ave neighs/atom = 196.839 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.326079303504, Press = 2.96660862884283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17197.443 -17197.443 -17371.07 -17371.07 335.89395 335.89395 43936.571 43936.571 -413.03702 -413.03702 52000 -17200.476 -17200.476 -17373.287 -17373.287 334.3161 334.3161 43911.998 43911.998 360.73436 360.73436 Loop time of 46.5342 on 1 procs for 1000 steps with 4000 atoms Performance: 1.857 ns/day, 12.926 hours/ns, 21.490 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.946 | 45.946 | 45.946 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13409 | 0.13409 | 0.13409 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41209 | 0.41209 | 0.41209 | 0.0 | 0.89 Other | | 0.04177 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787020 ave 787020 max 787020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787020 Ave neighs/atom = 196.755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.28754020125, Press = 0.576848946830698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17200.476 -17200.476 -17373.287 -17373.287 334.3161 334.3161 43911.998 43911.998 360.73436 360.73436 53000 -17196.677 -17196.677 -17368.53 -17368.53 332.46103 332.46103 43932.424 43932.424 -242.02229 -242.02229 Loop time of 44.7572 on 1 procs for 1000 steps with 4000 atoms Performance: 1.930 ns/day, 12.433 hours/ns, 22.343 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.115 | 44.115 | 44.115 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16394 | 0.16394 | 0.16394 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42662 | 0.42662 | 0.42662 | 0.0 | 0.95 Other | | 0.05161 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787908 ave 787908 max 787908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787908 Ave neighs/atom = 196.977 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.261170493761, Press = 2.78434664883101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17196.677 -17196.677 -17368.53 -17368.53 332.46103 332.46103 43932.424 43932.424 -242.02229 -242.02229 54000 -17202.394 -17202.394 -17371.756 -17371.756 327.64207 327.64207 43914.214 43914.214 -4.1997962 -4.1997962 Loop time of 44.3526 on 1 procs for 1000 steps with 4000 atoms Performance: 1.948 ns/day, 12.320 hours/ns, 22.547 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.67 | 43.67 | 43.67 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073951 | 0.073951 | 0.073951 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.51857 | 0.51857 | 0.51857 | 0.0 | 1.17 Other | | 0.08999 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787024 ave 787024 max 787024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787024 Ave neighs/atom = 196.756 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.227746343255, Press = 0.804172026982584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17202.394 -17202.394 -17371.756 -17371.756 327.64207 327.64207 43914.214 43914.214 -4.1997962 -4.1997962 55000 -17197.487 -17197.487 -17372.947 -17372.947 339.43884 339.43884 43914.563 43914.563 338.73511 338.73511 Loop time of 45.463 on 1 procs for 1000 steps with 4000 atoms Performance: 1.900 ns/day, 12.629 hours/ns, 21.996 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.672 | 44.672 | 44.672 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24412 | 0.24412 | 0.24412 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50551 | 0.50551 | 0.50551 | 0.0 | 1.11 Other | | 0.04166 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787534 ave 787534 max 787534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787534 Ave neighs/atom = 196.883 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.177112964235, Press = 1.99334987900768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17197.487 -17197.487 -17372.947 -17372.947 339.43884 339.43884 43914.563 43914.563 338.73511 338.73511 56000 -17203.356 -17203.356 -17372.5 -17372.5 327.22038 327.22038 43926.332 43926.332 -126.68341 -126.68341 Loop time of 44.5923 on 1 procs for 1000 steps with 4000 atoms Performance: 1.938 ns/day, 12.387 hours/ns, 22.425 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.75 | 43.75 | 43.75 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19398 | 0.19398 | 0.19398 | 0.0 | 0.44 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.60704 | 0.60704 | 0.60704 | 0.0 | 1.36 Other | | 0.04157 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787114 ave 787114 max 787114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787114 Ave neighs/atom = 196.779 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.162544660814, Press = 1.09903865388842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17203.356 -17203.356 -17372.5 -17372.5 327.22038 327.22038 43926.332 43926.332 -126.68341 -126.68341 57000 -17197.501 -17197.501 -17371.755 -17371.755 337.10717 337.10717 43910.587 43910.587 584.25664 584.25664 Loop time of 46.6694 on 1 procs for 1000 steps with 4000 atoms Performance: 1.851 ns/day, 12.964 hours/ns, 21.427 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.057 | 46.057 | 46.057 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15435 | 0.15435 | 0.15435 | 0.0 | 0.33 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.43616 | 0.43616 | 0.43616 | 0.0 | 0.93 Other | | 0.02157 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787088 ave 787088 max 787088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787088 Ave neighs/atom = 196.772 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147373711964, Press = 1.58962755265749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17197.501 -17197.501 -17371.755 -17371.755 337.10717 337.10717 43910.587 43910.587 584.25664 584.25664 58000 -17198.881 -17198.881 -17370.263 -17370.263 331.54929 331.54929 43941.407 43941.407 -566.91102 -566.91102 Loop time of 41.6343 on 1 procs for 1000 steps with 4000 atoms Performance: 2.075 ns/day, 11.565 hours/ns, 24.019 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.953 | 40.953 | 40.953 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17409 | 0.17409 | 0.17409 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46557 | 0.46557 | 0.46557 | 0.0 | 1.12 Other | | 0.04148 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787304 ave 787304 max 787304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787304 Ave neighs/atom = 196.826 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.148712186736, Press = 1.07248470698838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17198.881 -17198.881 -17370.263 -17370.263 331.54929 331.54929 43941.407 43941.407 -566.91102 -566.91102 59000 -17192.931 -17192.931 -17368.739 -17368.739 340.11328 340.11328 43916.883 43916.883 505.21275 505.21275 Loop time of 44.0532 on 1 procs for 1000 steps with 4000 atoms Performance: 1.961 ns/day, 12.237 hours/ns, 22.700 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.17 | 43.17 | 43.17 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21446 | 0.21446 | 0.21446 | 0.0 | 0.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.50701 | 0.50701 | 0.50701 | 0.0 | 1.15 Other | | 0.162 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786818 ave 786818 max 786818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786818 Ave neighs/atom = 196.704 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.182204224497, Press = 1.94236097875475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17192.931 -17192.931 -17368.739 -17368.739 340.11328 340.11328 43916.883 43916.883 505.21275 505.21275 60000 -17199.54 -17199.54 -17374.782 -17374.782 339.01666 339.01666 43969.422 43969.422 -1858.789 -1858.789 Loop time of 39.21 on 1 procs for 1000 steps with 4000 atoms Performance: 2.204 ns/day, 10.892 hours/ns, 25.504 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.628 | 38.628 | 38.628 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093517 | 0.093517 | 0.093517 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44644 | 0.44644 | 0.44644 | 0.0 | 1.14 Other | | 0.04151 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787264 ave 787264 max 787264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787264 Ave neighs/atom = 196.816 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.190202267963, Press = 0.598384153732919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17199.54 -17199.54 -17374.782 -17374.782 339.01666 339.01666 43969.422 43969.422 -1858.789 -1858.789 61000 -17195.897 -17195.897 -17369.978 -17369.978 336.77024 336.77024 43855.574 43855.574 2734.4375 2734.4375 Loop time of 39.0715 on 1 procs for 1000 steps with 4000 atoms Performance: 2.211 ns/day, 10.853 hours/ns, 25.594 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.522 | 38.522 | 38.522 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12337 | 0.12337 | 0.12337 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32499 | 0.32499 | 0.32499 | 0.0 | 0.83 Other | | 0.1016 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786840 ave 786840 max 786840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786840 Ave neighs/atom = 196.71 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.206999149549, Press = 1.74912129269754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17195.897 -17195.897 -17369.978 -17369.978 336.77024 336.77024 43855.574 43855.574 2734.4375 2734.4375 62000 -17197.978 -17197.978 -17368.193 -17368.193 329.29265 329.29265 43990.713 43990.713 -2322.2867 -2322.2867 Loop time of 39.2308 on 1 procs for 1000 steps with 4000 atoms Performance: 2.202 ns/day, 10.897 hours/ns, 25.490 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.551 | 38.551 | 38.551 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19367 | 0.19367 | 0.19367 | 0.0 | 0.49 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.445 | 0.445 | 0.445 | 0.0 | 1.13 Other | | 0.04144 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787922 ave 787922 max 787922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787922 Ave neighs/atom = 196.981 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.22406060229, Press = 1.81424960250933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17197.978 -17197.978 -17368.193 -17368.193 329.29265 329.29265 43990.713 43990.713 -2322.2867 -2322.2867 63000 -17202.217 -17202.217 -17372.351 -17372.351 329.13553 329.13553 43885.838 43885.838 1245.9911 1245.9911 Loop time of 39.1642 on 1 procs for 1000 steps with 4000 atoms Performance: 2.206 ns/day, 10.879 hours/ns, 25.534 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.659 | 38.659 | 38.659 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19496 | 0.19496 | 0.19496 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26869 | 0.26869 | 0.26869 | 0.0 | 0.69 Other | | 0.04162 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786114 ave 786114 max 786114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786114 Ave neighs/atom = 196.529 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.244512761045, Press = 1.12798170462405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17202.217 -17202.217 -17372.351 -17372.351 329.13553 329.13553 43885.838 43885.838 1245.9911 1245.9911 64000 -17195.537 -17195.537 -17369.962 -17369.962 337.43737 337.43737 43942.654 43942.654 -766.00159 -766.00159 Loop time of 39.8807 on 1 procs for 1000 steps with 4000 atoms Performance: 2.166 ns/day, 11.078 hours/ns, 25.075 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.37 | 39.37 | 39.37 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095115 | 0.095115 | 0.095115 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37465 | 0.37465 | 0.37465 | 0.0 | 0.94 Other | | 0.04134 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787816 ave 787816 max 787816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787816 Ave neighs/atom = 196.954 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.250548764252, Press = 2.0924093265068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17195.537 -17195.537 -17369.962 -17369.962 337.43737 337.43737 43942.654 43942.654 -766.00159 -766.00159 65000 -17193.404 -17193.404 -17370.224 -17370.224 342.07018 342.07018 43918.908 43918.908 320.35722 320.35722 Loop time of 39.5064 on 1 procs for 1000 steps with 4000 atoms Performance: 2.187 ns/day, 10.974 hours/ns, 25.312 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.006 | 39.006 | 39.006 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13382 | 0.13382 | 0.13382 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3252 | 0.3252 | 0.3252 | 0.0 | 0.82 Other | | 0.04145 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787170 ave 787170 max 787170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787170 Ave neighs/atom = 196.792 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 43924.5598321177 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0