# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.518121123313904*${_u_distance} variable latticeconst_converted equal 3.518121123313904*1 lattice fcc ${latticeconst_converted} lattice fcc 3.5181211233139 Lattice spacing in x,y,z = 3.51812 3.51812 3.51812 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.1812 35.1812 35.1812) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.020473 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43544.4051709683 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43544.4051709683/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43544.4051709683/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43544.4051709683/(1*1*${_u_distance}) variable V0_metal equal 43544.4051709683/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43544.4051709683*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43544.4051709683 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 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 43544.405 43544.405 4224.1911 4224.1911 1000 -17190.484 -17190.484 -17362.947 -17362.947 333.64127 333.64127 43982.418 43982.418 -1544.2591 -1544.2591 Loop time of 65.315 on 1 procs for 1000 steps with 4000 atoms Performance: 1.323 ns/day, 18.143 hours/ns, 15.310 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.858 | 64.858 | 64.858 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12681 | 0.12681 | 0.12681 | 0.0 | 0.19 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.28756 | 0.28756 | 0.28756 | 0.0 | 0.44 Other | | 0.04237 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17190.484 -17190.484 -17362.947 -17362.947 333.64127 333.64127 43982.418 43982.418 -1544.2591 -1544.2591 2000 -17200.786 -17200.786 -17368.453 -17368.453 324.36457 324.36457 43887.823 43887.823 1451.8301 1451.8301 Loop time of 64.5405 on 1 procs for 1000 steps with 4000 atoms Performance: 1.339 ns/day, 17.928 hours/ns, 15.494 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.865 | 63.865 | 63.865 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.148 | 0.148 | 0.148 | 0.0 | 0.23 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.4847 | 0.4847 | 0.4847 | 0.0 | 0.75 Other | | 0.04295 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32868e+06 ave 1.32868e+06 max 1.32868e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328682 Ave neighs/atom = 332.171 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17200.786 -17200.786 -17368.453 -17368.453 324.36457 324.36457 43887.823 43887.823 1451.8301 1451.8301 3000 -17199.342 -17199.342 -17370.283 -17370.283 330.69672 330.69672 43925.876 43925.876 -150.80651 -150.80651 Loop time of 67.2644 on 1 procs for 1000 steps with 4000 atoms Performance: 1.284 ns/day, 18.685 hours/ns, 14.867 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.795 | 66.795 | 66.795 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16694 | 0.16694 | 0.16694 | 0.0 | 0.25 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.28016 | 0.28016 | 0.28016 | 0.0 | 0.42 Other | | 0.02268 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33268e+06 ave 1.33268e+06 max 1.33268e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332678 Ave neighs/atom = 333.17 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17199.342 -17199.342 -17370.283 -17370.283 330.69672 330.69672 43925.876 43925.876 -150.80651 -150.80651 4000 -17195.87 -17195.87 -17367.984 -17367.984 332.96613 332.96613 43920.844 43920.844 243.36544 243.36544 Loop time of 64.3042 on 1 procs for 1000 steps with 4000 atoms Performance: 1.344 ns/day, 17.862 hours/ns, 15.551 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.714 | 63.714 | 63.714 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18752 | 0.18752 | 0.18752 | 0.0 | 0.29 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.37981 | 0.37981 | 0.37981 | 0.0 | 0.59 Other | | 0.02271 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32989e+06 ave 1.32989e+06 max 1.32989e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329890 Ave neighs/atom = 332.473 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17195.87 -17195.87 -17367.984 -17367.984 332.96613 332.96613 43920.844 43920.844 243.36544 243.36544 5000 -17202.009 -17202.009 -17372.321 -17372.321 329.47937 329.47937 43932.306 43932.306 -432.27104 -432.27104 Loop time of 75.8154 on 1 procs for 1000 steps with 4000 atoms Performance: 1.140 ns/day, 21.060 hours/ns, 13.190 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.203 | 75.203 | 75.203 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1466 | 0.1466 | 0.1466 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40339 | 0.40339 | 0.40339 | 0.0 | 0.53 Other | | 0.06273 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33107e+06 ave 1.33107e+06 max 1.33107e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331068 Ave neighs/atom = 332.767 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.855402826189, Press = 1646.78765040291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17202.009 -17202.009 -17372.321 -17372.321 329.47937 329.47937 43932.306 43932.306 -432.27104 -432.27104 6000 -17197.217 -17197.217 -17365.546 -17365.546 325.64392 325.64392 43949.647 43949.647 -526.49569 -526.49569 Loop time of 80.3852 on 1 procs for 1000 steps with 4000 atoms Performance: 1.075 ns/day, 22.329 hours/ns, 12.440 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.853 | 79.853 | 79.853 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10469 | 0.10469 | 0.10469 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3849 | 0.3849 | 0.3849 | 0.0 | 0.48 Other | | 0.04295 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33013e+06 ave 1.33013e+06 max 1.33013e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330126 Ave neighs/atom = 332.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.769089105819, Press = 32.6854900004692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17197.217 -17197.217 -17365.546 -17365.546 325.64392 325.64392 43949.647 43949.647 -526.49569 -526.49569 7000 -17201.659 -17201.659 -17371.408 -17371.408 328.39117 328.39117 43902.676 43902.676 642.38647 642.38647 Loop time of 82.3189 on 1 procs for 1000 steps with 4000 atoms Performance: 1.050 ns/day, 22.866 hours/ns, 12.148 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.673 | 81.673 | 81.673 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14812 | 0.14812 | 0.14812 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47485 | 0.47485 | 0.47485 | 0.0 | 0.58 Other | | 0.02274 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33025e+06 ave 1.33025e+06 max 1.33025e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330246 Ave neighs/atom = 332.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.089049227271, Press = 50.3973200256159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17201.659 -17201.659 -17371.408 -17371.408 328.39117 328.39117 43902.676 43902.676 642.38647 642.38647 8000 -17198.693 -17198.693 -17367.918 -17367.918 327.37711 327.37711 43931.86 43931.86 -336.22475 -336.22475 Loop time of 82.1098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.052 ns/day, 22.808 hours/ns, 12.179 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.542 | 81.542 | 81.542 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16838 | 0.16838 | 0.16838 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33603 | 0.33603 | 0.33603 | 0.0 | 0.41 Other | | 0.0633 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33153e+06 ave 1.33153e+06 max 1.33153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331534 Ave neighs/atom = 332.884 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.775659496887, Press = 20.1931979912804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17198.693 -17198.693 -17367.918 -17367.918 327.37711 327.37711 43931.86 43931.86 -336.22475 -336.22475 9000 -17200.621 -17200.621 -17372.257 -17372.257 332.04065 332.04065 43900.802 43900.802 885.51536 885.51536 Loop time of 80.0974 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.249 hours/ns, 12.485 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.444 | 79.444 | 79.444 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16862 | 0.16862 | 0.16862 | 0.0 | 0.21 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.43151 | 0.43151 | 0.43151 | 0.0 | 0.54 Other | | 0.05283 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33019e+06 ave 1.33019e+06 max 1.33019e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330190 Ave neighs/atom = 332.548 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.881969970015, Press = 28.8792593834016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17200.621 -17200.621 -17372.257 -17372.257 332.04065 332.04065 43900.802 43900.802 885.51536 885.51536 10000 -17196.094 -17196.094 -17368.038 -17368.038 332.63735 332.63735 43961.347 43961.347 -1298.2039 -1298.2039 Loop time of 78.4987 on 1 procs for 1000 steps with 4000 atoms Performance: 1.101 ns/day, 21.805 hours/ns, 12.739 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.833 | 77.833 | 77.833 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16781 | 0.16781 | 0.16781 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43507 | 0.43507 | 0.43507 | 0.0 | 0.55 Other | | 0.06297 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33173e+06 ave 1.33173e+06 max 1.33173e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331728 Ave neighs/atom = 332.932 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.683331197707, Press = 4.39246757842673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17196.094 -17196.094 -17368.038 -17368.038 332.63735 332.63735 43961.347 43961.347 -1298.2039 -1298.2039 11000 -17194.778 -17194.778 -17371.662 -17371.662 342.19291 342.19291 43896.333 43896.333 1054.7532 1054.7532 Loop time of 91.6634 on 1 procs for 1000 steps with 4000 atoms Performance: 0.943 ns/day, 25.462 hours/ns, 10.909 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.998 | 90.998 | 90.998 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14748 | 0.14748 | 0.14748 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4453 | 0.4453 | 0.4453 | 0.0 | 0.49 Other | | 0.07276 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32922e+06 ave 1.32922e+06 max 1.32922e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329220 Ave neighs/atom = 332.305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.768408194292, Press = 22.4760228279164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17194.778 -17194.778 -17371.662 -17371.662 342.19291 342.19291 43896.333 43896.333 1054.7532 1054.7532 12000 -17197.209 -17197.209 -17370.753 -17370.753 335.7329 335.7329 43946.245 43946.245 -844.04381 -844.04381 Loop time of 93.6286 on 1 procs for 1000 steps with 4000 atoms Performance: 0.923 ns/day, 26.008 hours/ns, 10.680 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.952 | 92.952 | 92.952 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12787 | 0.12787 | 0.12787 | 0.0 | 0.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.46556 | 0.46556 | 0.46556 | 0.0 | 0.50 Other | | 0.08285 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33174e+06 ave 1.33174e+06 max 1.33174e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331736 Ave neighs/atom = 332.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.897533594457, Press = 8.31636261506535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17197.209 -17197.209 -17370.753 -17370.753 335.7329 335.7329 43946.245 43946.245 -844.04381 -844.04381 13000 -17200.177 -17200.177 -17372.647 -17372.647 333.65486 333.65486 43904.284 43904.284 645.00245 645.00245 Loop time of 93.0109 on 1 procs for 1000 steps with 4000 atoms Performance: 0.929 ns/day, 25.836 hours/ns, 10.751 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.245 | 92.245 | 92.245 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2483 | 0.2483 | 0.2483 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45488 | 0.45488 | 0.45488 | 0.0 | 0.49 Other | | 0.06307 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32896e+06 ave 1.32896e+06 max 1.32896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328956 Ave neighs/atom = 332.239 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.081870198278, Press = 13.9773506151211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17200.177 -17200.177 -17372.647 -17372.647 333.65486 333.65486 43904.284 43904.284 645.00245 645.00245 14000 -17189.856 -17189.856 -17364.452 -17364.452 337.76771 337.76771 43968.062 43968.062 -1161.8872 -1161.8872 Loop time of 90.4163 on 1 procs for 1000 steps with 4000 atoms Performance: 0.956 ns/day, 25.116 hours/ns, 11.060 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.701 | 89.701 | 89.701 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20807 | 0.20807 | 0.20807 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44423 | 0.44423 | 0.44423 | 0.0 | 0.49 Other | | 0.0628 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33128e+06 ave 1.33128e+06 max 1.33128e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331276 Ave neighs/atom = 332.819 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.2911297024, Press = 2.73130735952698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17189.856 -17189.856 -17364.452 -17364.452 337.76771 337.76771 43968.062 43968.062 -1161.8872 -1161.8872 15000 -17201.593 -17201.593 -17369.306 -17369.306 324.45128 324.45128 43872.534 43872.534 1870.9293 1870.9293 Loop time of 90.4772 on 1 procs for 1000 steps with 4000 atoms Performance: 0.955 ns/day, 25.133 hours/ns, 11.053 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.911 | 89.911 | 89.911 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13546 | 0.13546 | 0.13546 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3878 | 0.3878 | 0.3878 | 0.0 | 0.43 Other | | 0.04304 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32979e+06 ave 1.32979e+06 max 1.32979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329790 Ave neighs/atom = 332.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.298990052313, Press = 11.7429339577686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17201.593 -17201.593 -17369.306 -17369.306 324.45128 324.45128 43872.534 43872.534 1870.9293 1870.9293 16000 -17196.429 -17196.429 -17370.519 -17370.519 336.7897 336.7897 44018.174 44018.174 -3442.1035 -3442.1035 Loop time of 91.562 on 1 procs for 1000 steps with 4000 atoms Performance: 0.944 ns/day, 25.434 hours/ns, 10.922 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.811 | 90.811 | 90.811 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23377 | 0.23377 | 0.23377 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41445 | 0.41445 | 0.41445 | 0.0 | 0.45 Other | | 0.1028 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33269e+06 ave 1.33269e+06 max 1.33269e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332690 Ave neighs/atom = 333.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.414864322694, Press = 5.12012316588325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17196.429 -17196.429 -17370.519 -17370.519 336.7897 336.7897 44018.174 44018.174 -3442.1035 -3442.1035 17000 -17198.049 -17198.049 -17371.056 -17371.056 334.69306 334.69306 43874.351 43874.351 1970.4138 1970.4138 Loop time of 104.289 on 1 procs for 1000 steps with 4000 atoms Performance: 0.828 ns/day, 28.969 hours/ns, 9.589 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.24 | 103.24 | 103.24 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25815 | 0.25815 | 0.25815 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.67353 | 0.67353 | 0.67353 | 0.0 | 0.65 Other | | 0.1164 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32628e+06 ave 1.32628e+06 max 1.32628e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1326278 Ave neighs/atom = 331.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.509390443397, Press = 6.33564143967534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17198.049 -17198.049 -17371.056 -17371.056 334.69306 334.69306 43874.351 43874.351 1970.4138 1970.4138 18000 -17199.245 -17199.245 -17370.638 -17370.638 331.5718 331.5718 43933.405 43933.405 -294.95484 -294.95484 Loop time of 101.005 on 1 procs for 1000 steps with 4000 atoms Performance: 0.855 ns/day, 28.057 hours/ns, 9.901 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.919 | 99.919 | 99.919 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27882 | 0.27882 | 0.27882 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.76375 | 0.76375 | 0.76375 | 0.0 | 0.76 Other | | 0.04275 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33305e+06 ave 1.33305e+06 max 1.33305e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1333054 Ave neighs/atom = 333.264 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.668782388834, Press = 7.57451082107444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17199.245 -17199.245 -17370.638 -17370.638 331.5718 331.5718 43933.405 43933.405 -294.95484 -294.95484 19000 -17193.54 -17193.54 -17370.416 -17370.416 342.17834 342.17834 43916.532 43916.532 335.07798 335.07798 Loop time of 99.417 on 1 procs for 1000 steps with 4000 atoms Performance: 0.869 ns/day, 27.616 hours/ns, 10.059 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.696 | 98.696 | 98.696 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20822 | 0.20822 | 0.20822 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47045 | 0.47045 | 0.47045 | 0.0 | 0.47 Other | | 0.0427 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33015e+06 ave 1.33015e+06 max 1.33015e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330146 Ave neighs/atom = 332.536 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.683020372451, Press = 6.5163518745257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17193.54 -17193.54 -17370.416 -17370.416 342.17834 342.17834 43916.532 43916.532 335.07798 335.07798 20000 -17198.424 -17198.424 -17369.693 -17369.693 331.33267 331.33267 43951.529 43951.529 -1010.7347 -1010.7347 Loop time of 98.1074 on 1 procs for 1000 steps with 4000 atoms Performance: 0.881 ns/day, 27.252 hours/ns, 10.193 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.442 | 97.442 | 97.442 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12918 | 0.12918 | 0.12918 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49275 | 0.49275 | 0.49275 | 0.0 | 0.50 Other | | 0.04363 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33054e+06 ave 1.33054e+06 max 1.33054e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330544 Ave neighs/atom = 332.636 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.635239423002, Press = 5.75793326886737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17198.424 -17198.424 -17369.693 -17369.693 331.33267 331.33267 43951.529 43951.529 -1010.7347 -1010.7347 21000 -17200.565 -17200.565 -17372.933 -17372.933 333.45735 333.45735 43898.469 43898.469 765.77759 765.77759 Loop time of 98.6825 on 1 procs for 1000 steps with 4000 atoms Performance: 0.876 ns/day, 27.412 hours/ns, 10.134 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.999 | 97.999 | 97.999 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26951 | 0.26951 | 0.26951 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35928 | 0.35928 | 0.35928 | 0.0 | 0.36 Other | | 0.05472 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32872e+06 ave 1.32872e+06 max 1.32872e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328724 Ave neighs/atom = 332.181 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.605705266613, Press = 3.97500903056054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17200.565 -17200.565 -17372.933 -17372.933 333.45735 333.45735 43898.469 43898.469 765.77759 765.77759 22000 -17193.528 -17193.528 -17368.057 -17368.057 337.6389 337.6389 43952.111 43952.111 -855.18562 -855.18562 Loop time of 95.1065 on 1 procs for 1000 steps with 4000 atoms Performance: 0.908 ns/day, 26.418 hours/ns, 10.515 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.48 | 94.48 | 94.48 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16948 | 0.16948 | 0.16948 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39428 | 0.39428 | 0.39428 | 0.0 | 0.41 Other | | 0.06247 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33158e+06 ave 1.33158e+06 max 1.33158e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331582 Ave neighs/atom = 332.896 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.703382235688, Press = 8.13047751262184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17193.528 -17193.528 -17368.057 -17368.057 337.6389 337.6389 43952.111 43952.111 -855.18562 -855.18562 23000 -17200.017 -17200.017 -17370.352 -17370.352 329.52451 329.52451 43915.494 43915.494 310.59406 310.59406 Loop time of 92.4077 on 1 procs for 1000 steps with 4000 atoms Performance: 0.935 ns/day, 25.669 hours/ns, 10.822 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.761 | 91.761 | 91.761 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1484 | 0.1484 | 0.1484 | 0.0 | 0.16 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.43519 | 0.43519 | 0.43519 | 0.0 | 0.47 Other | | 0.06296 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32975e+06 ave 1.32975e+06 max 1.32975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329750 Ave neighs/atom = 332.438 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.771787088699, Press = 0.138775699719328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17200.017 -17200.017 -17370.352 -17370.352 329.52451 329.52451 43915.494 43915.494 310.59406 310.59406 24000 -17193.894 -17193.894 -17367.422 -17367.422 335.70247 335.70247 43925.094 43925.094 225.12539 225.12539 Loop time of 87.7003 on 1 procs for 1000 steps with 4000 atoms Performance: 0.985 ns/day, 24.361 hours/ns, 11.402 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.121 | 87.121 | 87.121 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11763 | 0.11763 | 0.11763 | 0.0 | 0.13 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.43881 | 0.43881 | 0.43881 | 0.0 | 0.50 Other | | 0.02262 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33062e+06 ave 1.33062e+06 max 1.33062e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330618 Ave neighs/atom = 332.654 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.806491254186, Press = 6.94712511997359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17193.894 -17193.894 -17367.422 -17367.422 335.70247 335.70247 43925.094 43925.094 225.12539 225.12539 25000 -17198.585 -17198.585 -17371.599 -17371.599 334.7057 334.7057 43943.245 43943.245 -736.34049 -736.34049 Loop time of 86.2244 on 1 procs for 1000 steps with 4000 atoms Performance: 1.002 ns/day, 23.951 hours/ns, 11.598 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.454 | 85.454 | 85.454 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22793 | 0.22793 | 0.22793 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47996 | 0.47996 | 0.47996 | 0.0 | 0.56 Other | | 0.06276 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33103e+06 ave 1.33103e+06 max 1.33103e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331032 Ave neighs/atom = 332.758 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.714409461394, Press = 2.45150754617287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17198.585 -17198.585 -17371.599 -17371.599 334.7057 334.7057 43943.245 43943.245 -736.34049 -736.34049 26000 -17197.97 -17197.97 -17368.631 -17368.631 330.15415 330.15415 43898.589 43898.589 1015.472 1015.472 Loop time of 82.2296 on 1 procs for 1000 steps with 4000 atoms Performance: 1.051 ns/day, 22.842 hours/ns, 12.161 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.38 | 81.38 | 81.38 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28219 | 0.28219 | 0.28219 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.52452 | 0.52452 | 0.52452 | 0.0 | 0.64 Other | | 0.0427 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32965e+06 ave 1.32965e+06 max 1.32965e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329646 Ave neighs/atom = 332.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.703676081478, Press = 4.56878979377709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17197.97 -17197.97 -17368.631 -17368.631 330.15415 330.15415 43898.589 43898.589 1015.472 1015.472 27000 -17194.695 -17194.695 -17366.872 -17366.872 333.08699 333.08699 43939.194 43939.194 -544.98154 -544.98154 Loop time of 75.4082 on 1 procs for 1000 steps with 4000 atoms Performance: 1.146 ns/day, 20.947 hours/ns, 13.261 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.803 | 74.803 | 74.803 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12753 | 0.12753 | 0.12753 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38461 | 0.38461 | 0.38461 | 0.0 | 0.51 Other | | 0.09292 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33212e+06 ave 1.33212e+06 max 1.33212e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332116 Ave neighs/atom = 333.029 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.724782554618, Press = 3.95771987065553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17194.695 -17194.695 -17366.872 -17366.872 333.08699 333.08699 43939.194 43939.194 -544.98154 -544.98154 28000 -17201.946 -17201.946 -17373.505 -17373.505 331.89219 331.89219 43914.063 43914.063 162.86626 162.86626 Loop time of 85.6663 on 1 procs for 1000 steps with 4000 atoms Performance: 1.009 ns/day, 23.796 hours/ns, 11.673 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.02 | 85.02 | 85.02 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14859 | 0.14859 | 0.14859 | 0.0 | 0.17 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.41492 | 0.41492 | 0.41492 | 0.0 | 0.48 Other | | 0.08299 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3292e+06 ave 1.3292e+06 max 1.3292e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329204 Ave neighs/atom = 332.301 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.73283104663, Press = 3.11437281835372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17201.946 -17201.946 -17373.505 -17373.505 331.89219 331.89219 43914.063 43914.063 162.86626 162.86626 29000 -17197.224 -17197.224 -17369.767 -17369.767 333.7964 333.7964 43925.359 43925.359 56.911147 56.911147 Loop time of 85.4515 on 1 procs for 1000 steps with 4000 atoms Performance: 1.011 ns/day, 23.737 hours/ns, 11.703 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.766 | 84.766 | 84.766 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19992 | 0.19992 | 0.19992 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42264 | 0.42264 | 0.42264 | 0.0 | 0.49 Other | | 0.06316 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33074e+06 ave 1.33074e+06 max 1.33074e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330738 Ave neighs/atom = 332.685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.693584906982, Press = 3.5822438165076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17197.224 -17197.224 -17369.767 -17369.767 333.7964 333.7964 43925.359 43925.359 56.911147 56.911147 30000 -17202.859 -17202.859 -17372.077 -17372.077 327.36301 327.36301 43927.912 43927.912 -384.79389 -384.79389 Loop time of 83.6016 on 1 procs for 1000 steps with 4000 atoms Performance: 1.033 ns/day, 23.223 hours/ns, 11.961 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.934 | 82.934 | 82.934 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22538 | 0.22538 | 0.22538 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33873 | 0.33873 | 0.33873 | 0.0 | 0.41 Other | | 0.1031 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33065e+06 ave 1.33065e+06 max 1.33065e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330648 Ave neighs/atom = 332.662 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.675704618629, Press = 3.1458002714458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17202.859 -17202.859 -17372.077 -17372.077 327.36301 327.36301 43927.912 43927.912 -384.79389 -384.79389 31000 -17195.716 -17195.716 -17365.484 -17365.484 328.42742 328.42742 43908.386 43908.386 890.61392 890.61392 Loop time of 82.774 on 1 procs for 1000 steps with 4000 atoms Performance: 1.044 ns/day, 22.993 hours/ns, 12.081 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.995 | 81.995 | 81.995 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2005 | 0.2005 | 0.2005 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.515 | 0.515 | 0.515 | 0.0 | 0.62 Other | | 0.06301 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32971e+06 ave 1.32971e+06 max 1.32971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329708 Ave neighs/atom = 332.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.674813034537, Press = 2.62397921973477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17195.716 -17195.716 -17365.484 -17365.484 328.42742 328.42742 43908.386 43908.386 890.61392 890.61392 32000 -17200.619 -17200.619 -17372.471 -17372.471 332.45896 332.45896 43968.829 43968.829 -1777.5083 -1777.5083 Loop time of 79.0829 on 1 procs for 1000 steps with 4000 atoms Performance: 1.093 ns/day, 21.967 hours/ns, 12.645 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.487 | 78.487 | 78.487 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20602 | 0.20602 | 0.20602 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30603 | 0.30603 | 0.30603 | 0.0 | 0.39 Other | | 0.08348 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33189e+06 ave 1.33189e+06 max 1.33189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331892 Ave neighs/atom = 332.973 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.654684748258, Press = 3.20110546667174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17200.619 -17200.619 -17372.471 -17372.471 332.45896 332.45896 43968.829 43968.829 -1777.5083 -1777.5083 33000 -17198.317 -17198.317 -17372.253 -17372.253 336.48975 336.48975 43878.859 43878.859 1646.073 1646.073 Loop time of 78.562 on 1 procs for 1000 steps with 4000 atoms Performance: 1.100 ns/day, 21.823 hours/ns, 12.729 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.035 | 78.035 | 78.035 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088499 | 0.088499 | 0.088499 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40493 | 0.40493 | 0.40493 | 0.0 | 0.52 Other | | 0.03344 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32794e+06 ave 1.32794e+06 max 1.32794e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327938 Ave neighs/atom = 331.985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.705758380571, Press = 1.55294786773286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17198.317 -17198.317 -17372.253 -17372.253 336.48975 336.48975 43878.859 43878.859 1646.073 1646.073 34000 -17201.15 -17201.15 -17372.835 -17372.835 332.13688 332.13688 43975.695 43975.695 -2008.5949 -2008.5949 Loop time of 74.5937 on 1 procs for 1000 steps with 4000 atoms Performance: 1.158 ns/day, 20.720 hours/ns, 13.406 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.846 | 73.846 | 73.846 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22916 | 0.22916 | 0.22916 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47504 | 0.47504 | 0.47504 | 0.0 | 0.64 Other | | 0.04322 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3324e+06 ave 1.3324e+06 max 1.3324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332402 Ave neighs/atom = 333.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.75013536964, Press = 4.18962441609022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17201.15 -17201.15 -17372.835 -17372.835 332.13688 332.13688 43975.695 43975.695 -2008.5949 -2008.5949 35000 -17191.895 -17191.895 -17369.614 -17369.614 343.80959 343.80959 43893.089 43893.089 1357.4679 1357.4679 Loop time of 74.1914 on 1 procs for 1000 steps with 4000 atoms Performance: 1.165 ns/day, 20.609 hours/ns, 13.479 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.652 | 73.652 | 73.652 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1286 | 0.1286 | 0.1286 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38795 | 0.38795 | 0.38795 | 0.0 | 0.52 Other | | 0.02304 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32708e+06 ave 1.32708e+06 max 1.32708e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327082 Ave neighs/atom = 331.771 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.77728722503, Press = 0.861550449927608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17191.895 -17191.895 -17369.614 -17369.614 343.80959 343.80959 43893.089 43893.089 1357.4679 1357.4679 36000 -17197.132 -17197.132 -17367.559 -17367.559 329.70209 329.70209 43936.359 43936.359 -302.94252 -302.94252 Loop time of 71.0202 on 1 procs for 1000 steps with 4000 atoms Performance: 1.217 ns/day, 19.728 hours/ns, 14.081 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.595 | 70.595 | 70.595 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1282 | 0.1282 | 0.1282 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27348 | 0.27348 | 0.27348 | 0.0 | 0.39 Other | | 0.02304 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33189e+06 ave 1.33189e+06 max 1.33189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331888 Ave neighs/atom = 332.972 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.793808642201, Press = 2.98853790155268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17197.132 -17197.132 -17367.559 -17367.559 329.70209 329.70209 43936.359 43936.359 -302.94252 -302.94252 37000 -17201.675 -17201.675 -17372.078 -17372.078 329.65519 329.65519 43919.33 43919.33 -16.41303 -16.41303 Loop time of 72.5423 on 1 procs for 1000 steps with 4000 atoms Performance: 1.191 ns/day, 20.151 hours/ns, 13.785 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.007 | 72.007 | 72.007 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1772 | 0.1772 | 0.1772 | 0.0 | 0.24 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.31536 | 0.31536 | 0.31536 | 0.0 | 0.43 Other | | 0.04313 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33016e+06 ave 1.33016e+06 max 1.33016e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330160 Ave neighs/atom = 332.54 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.778996196686, Press = 2.28588162330037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17201.675 -17201.675 -17372.078 -17372.078 329.65519 329.65519 43919.33 43919.33 -16.41303 -16.41303 38000 -17197.095 -17197.095 -17370.674 -17370.674 335.80117 335.80117 43924.226 43924.226 129.22546 129.22546 Loop time of 71.7917 on 1 procs for 1000 steps with 4000 atoms Performance: 1.203 ns/day, 19.942 hours/ns, 13.929 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.182 | 71.182 | 71.182 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18193 | 0.18193 | 0.18193 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34441 | 0.34441 | 0.34441 | 0.0 | 0.48 Other | | 0.08313 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33022e+06 ave 1.33022e+06 max 1.33022e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330222 Ave neighs/atom = 332.555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.740681800025, Press = 2.19448963067068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17197.095 -17197.095 -17370.674 -17370.674 335.80117 335.80117 43924.226 43924.226 129.22546 129.22546 39000 -17204.49 -17204.49 -17374.155 -17374.155 328.2276 328.2276 43908.925 43908.925 396.91897 396.91897 Loop time of 70.9771 on 1 procs for 1000 steps with 4000 atoms Performance: 1.217 ns/day, 19.716 hours/ns, 14.089 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.501 | 70.501 | 70.501 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12878 | 0.12878 | 0.12878 | 0.0 | 0.18 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.28463 | 0.28463 | 0.28463 | 0.0 | 0.40 Other | | 0.06299 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33088e+06 ave 1.33088e+06 max 1.33088e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330884 Ave neighs/atom = 332.721 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.663759442528, Press = 2.02157715002894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17204.49 -17204.49 -17374.155 -17374.155 328.2276 328.2276 43908.925 43908.925 396.91897 396.91897 40000 -17199.191 -17199.191 -17370.617 -17370.617 331.63594 331.63594 43935.425 43935.425 -486.66076 -486.66076 Loop time of 71.3538 on 1 procs for 1000 steps with 4000 atoms Performance: 1.211 ns/day, 19.821 hours/ns, 14.015 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.705 | 70.705 | 70.705 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19959 | 0.19959 | 0.19959 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38638 | 0.38638 | 0.38638 | 0.0 | 0.54 Other | | 0.06321 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33075e+06 ave 1.33075e+06 max 1.33075e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330754 Ave neighs/atom = 332.688 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.63491034322, Press = 2.19159480867649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17199.191 -17199.191 -17370.617 -17370.617 331.63594 331.63594 43935.425 43935.425 -486.66076 -486.66076 41000 -17201.971 -17201.971 -17372.266 -17372.266 329.44687 329.44687 43919.334 43919.334 7.2986059 7.2986059 Loop time of 72.8689 on 1 procs for 1000 steps with 4000 atoms Performance: 1.186 ns/day, 20.241 hours/ns, 13.723 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.264 | 72.264 | 72.264 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14834 | 0.14834 | 0.14834 | 0.0 | 0.20 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.41388 | 0.41388 | 0.41388 | 0.0 | 0.57 Other | | 0.04283 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32999e+06 ave 1.32999e+06 max 1.32999e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329992 Ave neighs/atom = 332.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.617773119691, Press = 1.09487663108184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17201.971 -17201.971 -17372.266 -17372.266 329.44687 329.44687 43919.334 43919.334 7.2986059 7.2986059 42000 -17196.777 -17196.777 -17369.556 -17369.556 334.25233 334.25233 43903.222 43903.222 849.66447 849.66447 Loop time of 72.4786 on 1 procs for 1000 steps with 4000 atoms Performance: 1.192 ns/day, 20.133 hours/ns, 13.797 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.784 | 71.784 | 71.784 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16883 | 0.16883 | 0.16883 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46289 | 0.46289 | 0.46289 | 0.0 | 0.64 Other | | 0.06323 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33049e+06 ave 1.33049e+06 max 1.33049e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330488 Ave neighs/atom = 332.622 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.642514102931, Press = 3.58301579468382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17196.777 -17196.777 -17369.556 -17369.556 334.25233 334.25233 43903.222 43903.222 849.66447 849.66447 43000 -17196.194 -17196.194 -17372.4 -17372.4 340.88127 340.88127 43954.665 43954.665 -1226.5716 -1226.5716 Loop time of 70.2289 on 1 procs for 1000 steps with 4000 atoms Performance: 1.230 ns/day, 19.508 hours/ns, 14.239 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.632 | 69.632 | 69.632 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088581 | 0.088581 | 0.088581 | 0.0 | 0.13 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.43383 | 0.43383 | 0.43383 | 0.0 | 0.62 Other | | 0.07483 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33201e+06 ave 1.33201e+06 max 1.33201e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332008 Ave neighs/atom = 333.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.646528723009, Press = 0.237681391808568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17196.194 -17196.194 -17372.4 -17372.4 340.88127 340.88127 43954.665 43954.665 -1226.5716 -1226.5716 44000 -17199.333 -17199.333 -17372.762 -17372.762 335.50962 335.50962 43893.787 43893.787 1014.9315 1014.9315 Loop time of 72.6944 on 1 procs for 1000 steps with 4000 atoms Performance: 1.189 ns/day, 20.193 hours/ns, 13.756 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.217 | 72.217 | 72.217 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069054 | 0.069054 | 0.069054 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36501 | 0.36501 | 0.36501 | 0.0 | 0.50 Other | | 0.04338 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3293e+06 ave 1.3293e+06 max 1.3293e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329298 Ave neighs/atom = 332.325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.683842101053, Press = 2.94319709389675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17199.333 -17199.333 -17372.762 -17372.762 335.50962 335.50962 43893.787 43893.787 1014.9315 1014.9315 45000 -17193.076 -17193.076 -17368.199 -17368.199 338.78833 338.78833 43950.781 43950.781 -776.05039 -776.05039 Loop time of 72.6388 on 1 procs for 1000 steps with 4000 atoms Performance: 1.189 ns/day, 20.177 hours/ns, 13.767 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.059 | 72.059 | 72.059 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16894 | 0.16894 | 0.16894 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32718 | 0.32718 | 0.32718 | 0.0 | 0.45 Other | | 0.08327 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33165e+06 ave 1.33165e+06 max 1.33165e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331648 Ave neighs/atom = 332.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.702777863833, Press = 1.68781360305663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17193.076 -17193.076 -17368.199 -17368.199 338.78833 338.78833 43950.781 43950.781 -776.05039 -776.05039 46000 -17200.031 -17200.031 -17370.137 -17370.137 329.08109 329.08109 43903.939 43903.939 770.56022 770.56022 Loop time of 71.4288 on 1 procs for 1000 steps with 4000 atoms Performance: 1.210 ns/day, 19.841 hours/ns, 14.000 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.926 | 70.926 | 70.926 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12892 | 0.12892 | 0.12892 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35045 | 0.35045 | 0.35045 | 0.0 | 0.49 Other | | 0.02295 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32956e+06 ave 1.32956e+06 max 1.32956e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329556 Ave neighs/atom = 332.389 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.708692606546, Press = 1.79693180036722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17200.031 -17200.031 -17370.137 -17370.137 329.08109 329.08109 43903.939 43903.939 770.56022 770.56022 47000 -17196.307 -17196.307 -17368.069 -17368.069 332.28454 332.28454 43952.856 43952.856 -958.42048 -958.42048 Loop time of 75.4357 on 1 procs for 1000 steps with 4000 atoms Performance: 1.145 ns/day, 20.954 hours/ns, 13.256 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.758 | 74.758 | 74.758 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16902 | 0.16902 | 0.16902 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46528 | 0.46528 | 0.46528 | 0.0 | 0.62 Other | | 0.04302 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33165e+06 ave 1.33165e+06 max 1.33165e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331652 Ave neighs/atom = 332.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.68905504424, Press = 2.08369653393685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17196.307 -17196.307 -17368.069 -17368.069 332.28454 332.28454 43952.856 43952.856 -958.42048 -958.42048 48000 -17199.088 -17199.088 -17371.739 -17371.739 334.00604 334.00604 43901.068 43901.068 778.79622 778.79622 Loop time of 85.6511 on 1 procs for 1000 steps with 4000 atoms Performance: 1.009 ns/day, 23.792 hours/ns, 11.675 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.975 | 84.975 | 84.975 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22951 | 0.22951 | 0.22951 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42354 | 0.42354 | 0.42354 | 0.0 | 0.49 Other | | 0.02282 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32954e+06 ave 1.32954e+06 max 1.32954e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329542 Ave neighs/atom = 332.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.643287824404, Press = 0.786308318919627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17199.088 -17199.088 -17371.739 -17371.739 334.00604 334.00604 43901.068 43901.068 778.79622 778.79622 49000 -17199.43 -17199.43 -17369.55 -17369.55 329.10721 329.10721 43955.478 43955.478 -1132.856 -1132.856 Loop time of 82.4973 on 1 procs for 1000 steps with 4000 atoms Performance: 1.047 ns/day, 22.916 hours/ns, 12.122 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.983 | 81.983 | 81.983 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10861 | 0.10861 | 0.10861 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3428 | 0.3428 | 0.3428 | 0.0 | 0.42 Other | | 0.06284 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3312e+06 ave 1.3312e+06 max 1.3312e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331202 Ave neighs/atom = 332.8 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.592000940693, Press = 3.59908606725738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17199.43 -17199.43 -17369.55 -17369.55 329.10721 329.10721 43955.478 43955.478 -1132.856 -1132.856 50000 -17200.866 -17200.866 -17371.452 -17371.452 330.00941 330.00941 43928.467 43928.467 -236.29686 -236.29686 Loop time of 84.9903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.017 ns/day, 23.608 hours/ns, 11.766 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.141 | 84.141 | 84.141 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22804 | 0.22804 | 0.22804 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.51601 | 0.51601 | 0.51601 | 0.0 | 0.61 Other | | 0.1052 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32928e+06 ave 1.32928e+06 max 1.32928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329280 Ave neighs/atom = 332.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.606110094032, Press = 0.186179980887936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17200.866 -17200.866 -17371.452 -17371.452 330.00941 330.00941 43928.467 43928.467 -236.29686 -236.29686 51000 -17193.224 -17193.224 -17368.952 -17368.952 339.95801 339.95801 43911.967 43911.967 685.15322 685.15322 Loop time of 84.1307 on 1 procs for 1000 steps with 4000 atoms Performance: 1.027 ns/day, 23.370 hours/ns, 11.886 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.448 | 83.448 | 83.448 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16752 | 0.16752 | 0.16752 | 0.0 | 0.20 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.43247 | 0.43247 | 0.43247 | 0.0 | 0.51 Other | | 0.08281 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33044e+06 ave 1.33044e+06 max 1.33044e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330444 Ave neighs/atom = 332.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.642726642651, Press = 2.77118733697812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17193.224 -17193.224 -17368.952 -17368.952 339.95801 339.95801 43911.967 43911.967 685.15322 685.15322 52000 -17194.687 -17194.687 -17369.087 -17369.087 337.38771 337.38771 43934.465 43934.465 -251.38885 -251.38885 Loop time of 82.0937 on 1 procs for 1000 steps with 4000 atoms Performance: 1.052 ns/day, 22.804 hours/ns, 12.181 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.592 | 81.592 | 81.592 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12776 | 0.12776 | 0.12776 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35158 | 0.35158 | 0.35158 | 0.0 | 0.43 Other | | 0.02249 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33118e+06 ave 1.33118e+06 max 1.33118e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331176 Ave neighs/atom = 332.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.651705725626, Press = 0.779384176559172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17194.687 -17194.687 -17369.087 -17369.087 337.38771 337.38771 43934.465 43934.465 -251.38885 -251.38885 53000 -17199.902 -17199.902 -17370.925 -17370.925 330.856 330.856 43910.739 43910.739 480.81106 480.81106 Loop time of 80.6576 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.405 hours/ns, 12.398 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.046 | 80.046 | 80.046 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14727 | 0.14727 | 0.14727 | 0.0 | 0.18 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.44213 | 0.44213 | 0.44213 | 0.0 | 0.55 Other | | 0.02255 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32955e+06 ave 1.32955e+06 max 1.32955e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329550 Ave neighs/atom = 332.387 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.650617772765, Press = 2.3323178689871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17199.902 -17199.902 -17370.925 -17370.925 330.856 330.856 43910.739 43910.739 480.81106 480.81106 54000 -17196.756 -17196.756 -17369.881 -17369.881 334.92112 334.92112 43938.496 43938.496 -589.95282 -589.95282 Loop time of 80.8234 on 1 procs for 1000 steps with 4000 atoms Performance: 1.069 ns/day, 22.451 hours/ns, 12.373 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.24 | 80.24 | 80.24 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18833 | 0.18833 | 0.18833 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33218 | 0.33218 | 0.33218 | 0.0 | 0.41 Other | | 0.0628 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3308e+06 ave 1.3308e+06 max 1.3308e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330802 Ave neighs/atom = 332.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.675078029629, Press = 0.359938229752563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17196.756 -17196.756 -17369.881 -17369.881 334.92112 334.92112 43938.496 43938.496 -589.95282 -589.95282 55000 -17198.594 -17198.594 -17372.47 -17372.47 336.37504 336.37504 43880.299 43880.299 1575.2769 1575.2769 Loop time of 79.4374 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.066 hours/ns, 12.589 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.953 | 78.953 | 78.953 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14798 | 0.14798 | 0.14798 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31393 | 0.31393 | 0.31393 | 0.0 | 0.40 Other | | 0.02287 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32924e+06 ave 1.32924e+06 max 1.32924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329242 Ave neighs/atom = 332.31 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.679041018446, Press = 3.21328709822517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17198.594 -17198.594 -17372.47 -17372.47 336.37504 336.37504 43880.299 43880.299 1575.2769 1575.2769 56000 -17197.406 -17197.406 -17368.778 -17368.778 331.53026 331.53026 43969.98 43969.98 -1466.5166 -1466.5166 Loop time of 81.5776 on 1 procs for 1000 steps with 4000 atoms Performance: 1.059 ns/day, 22.660 hours/ns, 12.258 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.781 | 80.781 | 80.781 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24655 | 0.24655 | 0.24655 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50756 | 0.50756 | 0.50756 | 0.0 | 0.62 Other | | 0.04284 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33217e+06 ave 1.33217e+06 max 1.33217e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332166 Ave neighs/atom = 333.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.716791652315, Press = 0.396440780272377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17197.406 -17197.406 -17368.778 -17368.778 331.53026 331.53026 43969.98 43969.98 -1466.5166 -1466.5166 57000 -17195.539 -17195.539 -17370.643 -17370.643 338.7491 338.7491 43900.224 43900.224 1007.2997 1007.2997 Loop time of 80.3599 on 1 procs for 1000 steps with 4000 atoms Performance: 1.075 ns/day, 22.322 hours/ns, 12.444 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.708 | 79.708 | 79.708 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16734 | 0.16734 | 0.16734 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40183 | 0.40183 | 0.40183 | 0.0 | 0.50 Other | | 0.08255 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32899e+06 ave 1.32899e+06 max 1.32899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328986 Ave neighs/atom = 332.247 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.684593865525, Press = 1.57155351773362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17195.539 -17195.539 -17370.643 -17370.643 338.7491 338.7491 43900.224 43900.224 1007.2997 1007.2997 58000 -17203.525 -17203.525 -17371.797 -17371.797 325.53387 325.53387 43936.278 43936.278 -536.55121 -536.55121 Loop time of 80.4774 on 1 procs for 1000 steps with 4000 atoms Performance: 1.074 ns/day, 22.355 hours/ns, 12.426 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.934 | 79.934 | 79.934 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14774 | 0.14774 | 0.14774 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35248 | 0.35248 | 0.35248 | 0.0 | 0.44 Other | | 0.043 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33183e+06 ave 1.33183e+06 max 1.33183e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331826 Ave neighs/atom = 332.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.641534812933, Press = 1.21358993243541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17203.525 -17203.525 -17371.797 -17371.797 325.53387 325.53387 43936.278 43936.278 -536.55121 -536.55121 59000 -17197.316 -17197.316 -17371.173 -17371.173 336.3382 336.3382 43920.72 43920.72 161.06555 161.06555 Loop time of 81.8508 on 1 procs for 1000 steps with 4000 atoms Performance: 1.056 ns/day, 22.736 hours/ns, 12.217 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.077 | 81.077 | 81.077 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16785 | 0.16785 | 0.16785 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.56338 | 0.56338 | 0.56338 | 0.0 | 0.69 Other | | 0.04285 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32938e+06 ave 1.32938e+06 max 1.32938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329376 Ave neighs/atom = 332.344 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.61191907747, Press = 2.05318920517755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17197.316 -17197.316 -17371.173 -17371.173 336.3382 336.3382 43920.72 43920.72 161.06555 161.06555 60000 -17199.83 -17199.83 -17372.597 -17372.597 334.22908 334.22908 43943.008 43943.008 -759.81807 -759.81807 Loop time of 76.2709 on 1 procs for 1000 steps with 4000 atoms Performance: 1.133 ns/day, 21.186 hours/ns, 13.111 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.678 | 75.678 | 75.678 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1583 | 0.1583 | 0.1583 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35167 | 0.35167 | 0.35167 | 0.0 | 0.46 Other | | 0.08268 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33035e+06 ave 1.33035e+06 max 1.33035e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330350 Ave neighs/atom = 332.587 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.561255805028, Press = 0.72198949829572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17199.83 -17199.83 -17372.597 -17372.597 334.22908 334.22908 43943.008 43943.008 -759.81807 -759.81807 61000 -17201.115 -17201.115 -17373.552 -17373.552 333.59031 333.59031 43896.169 43896.169 845.10022 845.10022 Loop time of 77.3604 on 1 procs for 1000 steps with 4000 atoms Performance: 1.117 ns/day, 21.489 hours/ns, 12.927 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.737 | 76.737 | 76.737 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21802 | 0.21802 | 0.21802 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36196 | 0.36196 | 0.36196 | 0.0 | 0.47 Other | | 0.04328 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32975e+06 ave 1.32975e+06 max 1.32975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329752 Ave neighs/atom = 332.438 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.548936552936, Press = 1.47309508289719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17201.115 -17201.115 -17373.552 -17373.552 333.59031 333.59031 43896.169 43896.169 845.10022 845.10022 62000 -17194.234 -17194.234 -17365.052 -17365.052 330.45953 330.45953 43955.137 43955.137 -923.11749 -923.11749 Loop time of 76.999 on 1 procs for 1000 steps with 4000 atoms Performance: 1.122 ns/day, 21.389 hours/ns, 12.987 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.217 | 76.217 | 76.217 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14725 | 0.14725 | 0.14725 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.55177 | 0.55177 | 0.55177 | 0.0 | 0.72 Other | | 0.08274 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33156e+06 ave 1.33156e+06 max 1.33156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331560 Ave neighs/atom = 332.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.581287727117, Press = 1.55221191256916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17194.234 -17194.234 -17365.052 -17365.052 330.45953 330.45953 43955.137 43955.137 -923.11749 -923.11749 63000 -17198.507 -17198.507 -17372.522 -17372.522 336.64376 336.64376 43891.811 43891.811 1117.6715 1117.6715 Loop time of 76.4837 on 1 procs for 1000 steps with 4000 atoms Performance: 1.130 ns/day, 21.245 hours/ns, 13.075 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.892 | 75.892 | 75.892 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1666 | 0.1666 | 0.1666 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34246 | 0.34246 | 0.34246 | 0.0 | 0.45 Other | | 0.08264 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32983e+06 ave 1.32983e+06 max 1.32983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329830 Ave neighs/atom = 332.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.589243777579, Press = 0.640412917177797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17198.507 -17198.507 -17372.522 -17372.522 336.64376 336.64376 43891.811 43891.811 1117.6715 1117.6715 64000 -17201.835 -17201.835 -17374.612 -17374.612 334.24949 334.24949 43933.368 43933.368 -598.23648 -598.23648 Loop time of 76.1094 on 1 procs for 1000 steps with 4000 atoms Performance: 1.135 ns/day, 21.142 hours/ns, 13.139 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.538 | 75.538 | 75.538 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14723 | 0.14723 | 0.14723 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34113 | 0.34113 | 0.34113 | 0.0 | 0.45 Other | | 0.08272 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33169e+06 ave 1.33169e+06 max 1.33169e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331686 Ave neighs/atom = 332.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.610120246809, Press = 2.463113722658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17201.835 -17201.835 -17374.612 -17374.612 334.24949 334.24949 43933.368 43933.368 -598.23648 -598.23648 65000 -17196.886 -17196.886 -17370.208 -17370.208 335.3023 335.3023 43936.749 43936.749 -382.98482 -382.98482 Loop time of 74.075 on 1 procs for 1000 steps with 4000 atoms Performance: 1.166 ns/day, 20.576 hours/ns, 13.500 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.422 | 73.422 | 73.422 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12742 | 0.12742 | 0.12742 | 0.0 | 0.17 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.50231 | 0.50231 | 0.50231 | 0.0 | 0.68 Other | | 0.0227 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3299e+06 ave 1.3299e+06 max 1.3299e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329896 Ave neighs/atom = 332.474 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.597494832569, Press = 0.0855821113236376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17196.886 -17196.886 -17370.208 -17370.208 335.3023 335.3023 43936.749 43936.749 -382.98482 -382.98482 66000 -17196.271 -17196.271 -17368.685 -17368.685 333.54532 333.54532 43886.89 43886.89 1440.041 1440.041 Loop time of 78.1408 on 1 procs for 1000 steps with 4000 atoms Performance: 1.106 ns/day, 21.706 hours/ns, 12.797 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.433 | 77.433 | 77.433 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2077 | 0.2077 | 0.2077 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35704 | 0.35704 | 0.35704 | 0.0 | 0.46 Other | | 0.1431 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33024e+06 ave 1.33024e+06 max 1.33024e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330242 Ave neighs/atom = 332.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.591496343888, Press = 1.96358793506129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17196.271 -17196.271 -17368.685 -17368.685 333.54532 333.54532 43886.89 43886.89 1440.041 1440.041 67000 -17200.244 -17200.244 -17369.064 -17369.064 326.59339 326.59339 43982.98 43982.98 -2144.8614 -2144.8614 Loop time of 76.9279 on 1 procs for 1000 steps with 4000 atoms Performance: 1.123 ns/day, 21.369 hours/ns, 12.999 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.175 | 76.175 | 76.175 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26793 | 0.26793 | 0.26793 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42215 | 0.42215 | 0.42215 | 0.0 | 0.55 Other | | 0.06281 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33242e+06 ave 1.33242e+06 max 1.33242e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332420 Ave neighs/atom = 333.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.59116688365, Press = 0.927847474733308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17200.244 -17200.244 -17369.064 -17369.064 326.59339 326.59339 43982.98 43982.98 -2144.8614 -2144.8614 68000 -17197.957 -17197.957 -17372.183 -17372.183 337.0511 337.0511 43903.068 43903.068 933.1206 933.1206 Loop time of 76.674 on 1 procs for 1000 steps with 4000 atoms Performance: 1.127 ns/day, 21.298 hours/ns, 13.042 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.111 | 76.111 | 76.111 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13801 | 0.13801 | 0.13801 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40245 | 0.40245 | 0.40245 | 0.0 | 0.52 Other | | 0.0227 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32745e+06 ave 1.32745e+06 max 1.32745e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327452 Ave neighs/atom = 331.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.576535002727, Press = 1.04739736886861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17197.957 -17197.957 -17372.183 -17372.183 337.0511 337.0511 43903.068 43903.068 933.1206 933.1206 69000 -17200.602 -17200.602 -17368.35 -17368.35 324.51908 324.51908 43961.284 43961.284 -1213.4483 -1213.4483 Loop time of 76.9003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.124 ns/day, 21.361 hours/ns, 13.004 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.217 | 76.217 | 76.217 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19824 | 0.19824 | 0.19824 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46284 | 0.46284 | 0.46284 | 0.0 | 0.60 Other | | 0.02261 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3316e+06 ave 1.3316e+06 max 1.3316e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331602 Ave neighs/atom = 332.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.528489162505, Press = 1.26263159808974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17200.602 -17200.602 -17368.35 -17368.35 324.51908 324.51908 43961.284 43961.284 -1213.4483 -1213.4483 70000 -17197.313 -17197.313 -17369.569 -17369.569 333.24095 333.24095 43902.61 43902.61 949.31124 949.31124 Loop time of 76.4579 on 1 procs for 1000 steps with 4000 atoms Performance: 1.130 ns/day, 21.238 hours/ns, 13.079 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.911 | 75.911 | 75.911 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15821 | 0.15821 | 0.15821 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34125 | 0.34125 | 0.34125 | 0.0 | 0.45 Other | | 0.04742 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32882e+06 ave 1.32882e+06 max 1.32882e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328818 Ave neighs/atom = 332.204 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.505007834065, Press = 0.876601877548447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17197.313 -17197.313 -17369.569 -17369.569 333.24095 333.24095 43902.61 43902.61 949.31124 949.31124 71000 -17200.656 -17200.656 -17370.926 -17370.926 329.39989 329.39989 43974.472 43974.472 -1884.9923 -1884.9923 Loop time of 78.2247 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.729 hours/ns, 12.784 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.602 | 77.602 | 77.602 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21821 | 0.21821 | 0.21821 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34193 | 0.34193 | 0.34193 | 0.0 | 0.44 Other | | 0.06285 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33208e+06 ave 1.33208e+06 max 1.33208e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332084 Ave neighs/atom = 333.021 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.46590885669, Press = 2.08415901695416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17200.656 -17200.656 -17370.926 -17370.926 329.39989 329.39989 43974.472 43974.472 -1884.9923 -1884.9923 72000 -17201.562 -17201.562 -17373.7 -17373.7 333.01418 333.01418 43910.345 43910.345 382.95354 382.95354 Loop time of 75.7185 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.033 hours/ns, 13.207 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.104 | 75.104 | 75.104 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13757 | 0.13757 | 0.13757 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43374 | 0.43374 | 0.43374 | 0.0 | 0.57 Other | | 0.04282 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32786e+06 ave 1.32786e+06 max 1.32786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327856 Ave neighs/atom = 331.964 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.458798560439, Press = 0.100123380105457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17201.562 -17201.562 -17373.7 -17373.7 333.01418 333.01418 43910.345 43910.345 382.95354 382.95354 73000 -17200.625 -17200.625 -17374.122 -17374.122 335.6421 335.6421 43913.478 43913.478 370.57688 370.57688 Loop time of 77.8551 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.626 hours/ns, 12.844 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.293 | 77.293 | 77.293 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14704 | 0.14704 | 0.14704 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3922 | 0.3922 | 0.3922 | 0.0 | 0.50 Other | | 0.02243 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33099e+06 ave 1.33099e+06 max 1.33099e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330994 Ave neighs/atom = 332.748 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.444537256132, Press = 1.63940099103743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17200.625 -17200.625 -17374.122 -17374.122 335.6421 335.6421 43913.478 43913.478 370.57688 370.57688 74000 -17197.165 -17197.165 -17370.891 -17370.891 336.08394 336.08394 43948.003 43948.003 -693.57312 -693.57312 Loop time of 76.6892 on 1 procs for 1000 steps with 4000 atoms Performance: 1.127 ns/day, 21.303 hours/ns, 13.040 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.948 | 75.948 | 75.948 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17983 | 0.17983 | 0.17983 | 0.0 | 0.23 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.47883 | 0.47883 | 0.47883 | 0.0 | 0.62 Other | | 0.08297 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33054e+06 ave 1.33054e+06 max 1.33054e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330542 Ave neighs/atom = 332.635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.444298114392, Press = 0.908903320855671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17197.165 -17197.165 -17370.891 -17370.891 336.08394 336.08394 43948.003 43948.003 -693.57312 -693.57312 75000 -17197.478 -17197.478 -17371.882 -17371.882 337.39739 337.39739 43908.328 43908.328 684.51254 684.51254 Loop time of 77.154 on 1 procs for 1000 steps with 4000 atoms Performance: 1.120 ns/day, 21.432 hours/ns, 12.961 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.6 | 76.6 | 76.6 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18798 | 0.18798 | 0.18798 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32304 | 0.32304 | 0.32304 | 0.0 | 0.42 Other | | 0.04288 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32983e+06 ave 1.32983e+06 max 1.32983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329826 Ave neighs/atom = 332.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.447264971562, Press = 1.16691789125491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17197.478 -17197.478 -17371.882 -17371.882 337.39739 337.39739 43908.328 43908.328 684.51254 684.51254 76000 -17198.868 -17198.868 -17370.876 -17370.876 332.76188 332.76188 43971.499 43971.499 -1619.3856 -1619.3856 Loop time of 77.2622 on 1 procs for 1000 steps with 4000 atoms Performance: 1.118 ns/day, 21.462 hours/ns, 12.943 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.67 | 76.67 | 76.67 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16762 | 0.16762 | 0.16762 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36177 | 0.36177 | 0.36177 | 0.0 | 0.47 Other | | 0.06291 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33101e+06 ave 1.33101e+06 max 1.33101e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331014 Ave neighs/atom = 332.753 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.440193212462, Press = 0.889141570528331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17198.868 -17198.868 -17370.876 -17370.876 332.76188 332.76188 43971.499 43971.499 -1619.3856 -1619.3856 77000 -17194.523 -17194.523 -17368.727 -17368.727 337.0083 337.0083 43863.475 43863.475 2526.5536 2526.5536 Loop time of 76.6415 on 1 procs for 1000 steps with 4000 atoms Performance: 1.127 ns/day, 21.289 hours/ns, 13.048 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.953 | 75.953 | 75.953 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18784 | 0.18784 | 0.18784 | 0.0 | 0.25 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.46206 | 0.46206 | 0.46206 | 0.0 | 0.60 Other | | 0.03824 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32851e+06 ave 1.32851e+06 max 1.32851e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328506 Ave neighs/atom = 332.127 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.444572782314, Press = 0.867037672279892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17194.523 -17194.523 -17368.727 -17368.727 337.0083 337.0083 43863.475 43863.475 2526.5536 2526.5536 78000 -17195.29 -17195.29 -17368.734 -17368.734 335.53881 335.53881 43975.24 43975.24 -1645.7922 -1645.7922 Loop time of 76.9588 on 1 procs for 1000 steps with 4000 atoms Performance: 1.123 ns/day, 21.377 hours/ns, 12.994 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.385 | 76.385 | 76.385 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.168 | 0.168 | 0.168 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30248 | 0.30248 | 0.30248 | 0.0 | 0.39 Other | | 0.103 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33355e+06 ave 1.33355e+06 max 1.33355e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1333548 Ave neighs/atom = 333.387 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.435765892587, Press = 1.47456167953263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17195.29 -17195.29 -17368.734 -17368.734 335.53881 335.53881 43975.24 43975.24 -1645.7922 -1645.7922 79000 -17202.115 -17202.115 -17370.902 -17370.902 326.53018 326.53018 43879.812 43879.812 1629.9772 1629.9772 Loop time of 77.4839 on 1 procs for 1000 steps with 4000 atoms Performance: 1.115 ns/day, 21.523 hours/ns, 12.906 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.794 | 76.794 | 76.794 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14743 | 0.14743 | 0.14743 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.4797 | 0.4797 | 0.4797 | 0.0 | 0.62 Other | | 0.06269 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32784e+06 ave 1.32784e+06 max 1.32784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327842 Ave neighs/atom = 331.961 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.419913402357, Press = 0.62537053202424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17202.115 -17202.115 -17370.902 -17370.902 326.53018 326.53018 43879.812 43879.812 1629.9772 1629.9772 80000 -17194.833 -17194.833 -17368.466 -17368.466 335.90396 335.90396 43954.288 43954.288 -873.04321 -873.04321 Loop time of 76.8424 on 1 procs for 1000 steps with 4000 atoms Performance: 1.124 ns/day, 21.345 hours/ns, 13.014 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.172 | 76.172 | 76.172 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20809 | 0.20809 | 0.20809 | 0.0 | 0.27 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.41958 | 0.41958 | 0.41958 | 0.0 | 0.55 Other | | 0.04271 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33261e+06 ave 1.33261e+06 max 1.33261e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332610 Ave neighs/atom = 333.152 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.40743207357, Press = 1.38036199521134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17194.833 -17194.833 -17368.466 -17368.466 335.90396 335.90396 43954.288 43954.288 -873.04321 -873.04321 81000 -17205.753 -17205.753 -17375.154 -17375.154 327.71884 327.71884 43907.992 43907.992 341.60325 341.60325 Loop time of 75.1395 on 1 procs for 1000 steps with 4000 atoms Performance: 1.150 ns/day, 20.872 hours/ns, 13.309 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.488 | 74.488 | 74.488 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16769 | 0.16769 | 0.16769 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40106 | 0.40106 | 0.40106 | 0.0 | 0.53 Other | | 0.08305 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32983e+06 ave 1.32983e+06 max 1.32983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329826 Ave neighs/atom = 332.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.388954634776, Press = 0.727807582111191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17205.753 -17205.753 -17375.154 -17375.154 327.71884 327.71884 43907.992 43907.992 341.60325 341.60325 82000 -17195.413 -17195.413 -17369.313 -17369.313 336.42098 336.42098 43927.534 43927.534 13.890548 13.890548 Loop time of 75.4346 on 1 procs for 1000 steps with 4000 atoms Performance: 1.145 ns/day, 20.954 hours/ns, 13.257 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.853 | 74.853 | 74.853 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18731 | 0.18731 | 0.18731 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35168 | 0.35168 | 0.35168 | 0.0 | 0.47 Other | | 0.04255 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33083e+06 ave 1.33083e+06 max 1.33083e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330832 Ave neighs/atom = 332.708 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.371774077001, Press = 1.05925638678363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17195.413 -17195.413 -17369.313 -17369.313 336.42098 336.42098 43927.534 43927.534 13.890548 13.890548 83000 -17199.817 -17199.817 -17367.62 -17367.62 324.62731 324.62731 43932.035 43932.035 -73.943766 -73.943766 Loop time of 77.8442 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.623 hours/ns, 12.846 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.144 | 77.144 | 77.144 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2078 | 0.2078 | 0.2078 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4497 | 0.4497 | 0.4497 | 0.0 | 0.58 Other | | 0.04284 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33003e+06 ave 1.33003e+06 max 1.33003e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330034 Ave neighs/atom = 332.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.356298851654, Press = 1.06963181550876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17199.817 -17199.817 -17367.62 -17367.62 324.62731 324.62731 43932.035 43932.035 -73.943766 -73.943766 84000 -17202.586 -17202.586 -17371.796 -17371.796 327.34822 327.34822 43943.62 43943.62 -826.33227 -826.33227 Loop time of 77.0509 on 1 procs for 1000 steps with 4000 atoms Performance: 1.121 ns/day, 21.403 hours/ns, 12.978 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.447 | 76.447 | 76.447 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26963 | 0.26963 | 0.26963 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31123 | 0.31123 | 0.31123 | 0.0 | 0.40 Other | | 0.02248 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33059e+06 ave 1.33059e+06 max 1.33059e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330588 Ave neighs/atom = 332.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.351973779481, Press = 0.744999802788154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17202.586 -17202.586 -17371.796 -17371.796 327.34822 327.34822 43943.62 43943.62 -826.33227 -826.33227 85000 -17203.511 -17203.511 -17373.784 -17373.784 329.40479 329.40479 43879.545 43879.545 1562.2918 1562.2918 Loop time of 77.2417 on 1 procs for 1000 steps with 4000 atoms Performance: 1.119 ns/day, 21.456 hours/ns, 12.946 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.749 | 76.749 | 76.749 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10828 | 0.10828 | 0.10828 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36197 | 0.36197 | 0.36197 | 0.0 | 0.47 Other | | 0.0228 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32992e+06 ave 1.32992e+06 max 1.32992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329918 Ave neighs/atom = 332.479 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.339066013209, Press = 0.835344424156623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17203.511 -17203.511 -17373.784 -17373.784 329.40479 329.40479 43879.545 43879.545 1562.2918 1562.2918 86000 -17197.132 -17197.132 -17370.72 -17370.72 335.81799 335.81799 43963.363 43963.363 -1277.5128 -1277.5128 Loop time of 86.5085 on 1 procs for 1000 steps with 4000 atoms Performance: 0.999 ns/day, 24.030 hours/ns, 11.560 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86 | 86 | 86 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09507 | 0.09507 | 0.09507 | 0.0 | 0.11 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.37098 | 0.37098 | 0.37098 | 0.0 | 0.43 Other | | 0.04246 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33151e+06 ave 1.33151e+06 max 1.33151e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331506 Ave neighs/atom = 332.877 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.306669239486, Press = 1.16921601553358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17197.132 -17197.132 -17370.72 -17370.72 335.81799 335.81799 43963.363 43963.363 -1277.5128 -1277.5128 87000 -17194.088 -17194.088 -17366.798 -17366.798 334.12036 334.12036 43903.727 43903.727 1268.5199 1268.5199 Loop time of 86.4608 on 1 procs for 1000 steps with 4000 atoms Performance: 0.999 ns/day, 24.017 hours/ns, 11.566 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.844 | 85.844 | 85.844 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18744 | 0.18744 | 0.18744 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38657 | 0.38657 | 0.38657 | 0.0 | 0.45 Other | | 0.04234 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32896e+06 ave 1.32896e+06 max 1.32896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328964 Ave neighs/atom = 332.241 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.303560113182, Press = 0.228320707038316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17194.088 -17194.088 -17366.798 -17366.798 334.12036 334.12036 43903.727 43903.727 1268.5199 1268.5199 88000 -17198.94 -17198.94 -17370.943 -17370.943 332.75252 332.75252 43941.129 43941.129 -460.11807 -460.11807 Loop time of 85.8815 on 1 procs for 1000 steps with 4000 atoms Performance: 1.006 ns/day, 23.856 hours/ns, 11.644 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.935 | 84.935 | 84.935 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23687 | 0.23687 | 0.23687 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.66709 | 0.66709 | 0.66709 | 0.0 | 0.78 Other | | 0.04244 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33263e+06 ave 1.33263e+06 max 1.33263e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332634 Ave neighs/atom = 333.159 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.337085193526, Press = 1.65887460343275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17198.94 -17198.94 -17370.943 -17370.943 332.75252 332.75252 43941.129 43941.129 -460.11807 -460.11807 89000 -17198.63 -17198.63 -17368.027 -17368.027 327.71014 327.71014 43941.864 43941.864 -516.56483 -516.56483 Loop time of 84.0654 on 1 procs for 1000 steps with 4000 atoms Performance: 1.028 ns/day, 23.351 hours/ns, 11.896 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.295 | 83.295 | 83.295 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16717 | 0.16717 | 0.16717 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.54079 | 0.54079 | 0.54079 | 0.0 | 0.64 Other | | 0.06242 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32971e+06 ave 1.32971e+06 max 1.32971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329708 Ave neighs/atom = 332.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 43925.258217114 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0