# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.5721513450145785*${_u_distance} variable latticeconst_converted equal 5.5721513450145785*1 lattice fcc ${latticeconst_converted} lattice fcc 5.57215134501458 Lattice spacing in x,y,z = 5.57215 5.57215 5.57215 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (55.7215 55.7215 55.7215) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000350952 secs variable mass_converted equal 40.078*${_u_mass} variable mass_converted equal 40.078*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ca__MO_562200212426_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ca mass 1 ${mass_converted} mass 1 40.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 173009.006140434 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 173009.006140434/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 173009.006140434/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 173009.006140434/(1*1*${_u_distance}) variable V0_metal equal 173009.006140434/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 173009.006140434*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 173009.006140434 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16.0067 ghost atom cutoff = 16.0067 binsize = 8.00335, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 16.0067 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.433 | 9.433 | 9.433 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7177.2824 -7177.2824 -7328.815 -7328.815 293.15 293.15 173009.01 173009.01 935.52314 935.52314 1000 -7010.9779 -7010.9779 -7164.7123 -7164.7123 297.40968 297.40968 176903.09 176903.09 -296.30978 -296.30978 Loop time of 73.7733 on 1 procs for 1000 steps with 4000 atoms Performance: 1.171 ns/day, 20.493 hours/ns, 13.555 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.763 | 72.763 | 72.763 | 0.0 | 98.63 Neigh | 0.54355 | 0.54355 | 0.54355 | 0.0 | 0.74 Comm | 0.10958 | 0.10958 | 0.10958 | 0.0 | 0.15 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.25545 | 0.25545 | 0.25545 | 0.0 | 0.35 Other | | 0.1018 | | | 0.14 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: 1.51533e+06 ave 1.51533e+06 max 1.51533e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1515330 Ave neighs/atom = 378.832 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7010.9779 -7010.9779 -7164.7123 -7164.7123 297.40968 297.40968 176903.09 176903.09 -296.30978 -296.30978 2000 -7030.6251 -7030.6251 -7175.8221 -7175.8221 280.89339 280.89339 176242.48 176242.48 67.27647 67.27647 Loop time of 70.6577 on 1 procs for 1000 steps with 4000 atoms Performance: 1.223 ns/day, 19.627 hours/ns, 14.153 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.47 | 69.47 | 69.47 | 0.0 | 98.32 Neigh | 0.62874 | 0.62874 | 0.62874 | 0.0 | 0.89 Comm | 0.14879 | 0.14879 | 0.14879 | 0.0 | 0.21 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.38842 | 0.38842 | 0.38842 | 0.0 | 0.55 Other | | 0.02155 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51858e+06 ave 1.51858e+06 max 1.51858e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518576 Ave neighs/atom = 379.644 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7030.6251 -7030.6251 -7175.8221 -7175.8221 280.89339 280.89339 176242.48 176242.48 67.27647 67.27647 3000 -7012.9935 -7012.9935 -7168.1971 -7168.1971 300.25185 300.25185 176505.43 176505.43 22.664728 22.664728 Loop time of 67.2357 on 1 procs for 1000 steps with 4000 atoms Performance: 1.285 ns/day, 18.677 hours/ns, 14.873 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.278 | 66.278 | 66.278 | 0.0 | 98.58 Neigh | 0.53241 | 0.53241 | 0.53241 | 0.0 | 0.79 Comm | 0.088694 | 0.088694 | 0.088694 | 0.0 | 0.13 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.31469 | 0.31469 | 0.31469 | 0.0 | 0.47 Other | | 0.02148 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51635e+06 ave 1.51635e+06 max 1.51635e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1516350 Ave neighs/atom = 379.087 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7012.9935 -7012.9935 -7168.1971 -7168.1971 300.25185 300.25185 176505.43 176505.43 22.664728 22.664728 4000 -7024.8105 -7024.8105 -7175.9014 -7175.9014 292.29568 292.29568 176387.89 176387.89 -30.183044 -30.183044 Loop time of 70.8268 on 1 procs for 1000 steps with 4000 atoms Performance: 1.220 ns/day, 19.674 hours/ns, 14.119 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.914 | 69.914 | 69.914 | 0.0 | 98.71 Neigh | 0.49757 | 0.49757 | 0.49757 | 0.0 | 0.70 Comm | 0.1181 | 0.1181 | 0.1181 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27475 | 0.27475 | 0.27475 | 0.0 | 0.39 Other | | 0.02273 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51777e+06 ave 1.51777e+06 max 1.51777e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517774 Ave neighs/atom = 379.443 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7024.8105 -7024.8105 -7175.9014 -7175.9014 292.29568 292.29568 176387.89 176387.89 -30.183044 -30.183044 5000 -7020.9614 -7020.9614 -7168.5058 -7168.5058 285.43462 285.43462 176388.81 176388.81 63.44708 63.44708 Loop time of 67.7367 on 1 procs for 1000 steps with 4000 atoms Performance: 1.276 ns/day, 18.816 hours/ns, 14.763 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.758 | 66.758 | 66.758 | 0.0 | 98.55 Neigh | 0.52364 | 0.52364 | 0.52364 | 0.0 | 0.77 Comm | 0.12796 | 0.12796 | 0.12796 | 0.0 | 0.19 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.2757 | 0.2757 | 0.2757 | 0.0 | 0.41 Other | | 0.05153 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5173e+06 ave 1.5173e+06 max 1.5173e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517302 Ave neighs/atom = 379.325 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 296.04113921184, Press = 1.30897403075725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7020.9614 -7020.9614 -7168.5058 -7168.5058 285.43462 285.43462 176388.81 176388.81 63.44708 63.44708 6000 -7019.2854 -7019.2854 -7174.035 -7174.035 299.37356 299.37356 176451.57 176451.57 -34.88727 -34.88727 Loop time of 76.4511 on 1 procs for 1000 steps with 4000 atoms Performance: 1.130 ns/day, 21.236 hours/ns, 13.080 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.043 | 75.043 | 75.043 | 0.0 | 98.16 Neigh | 0.65559 | 0.65559 | 0.65559 | 0.0 | 0.86 Comm | 0.2689 | 0.2689 | 0.2689 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42153 | 0.42153 | 0.42153 | 0.0 | 0.55 Other | | 0.06234 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51721e+06 ave 1.51721e+06 max 1.51721e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517210 Ave neighs/atom = 379.303 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.784242299182, Press = -3.96496893817917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7019.2854 -7019.2854 -7174.035 -7174.035 299.37356 299.37356 176451.57 176451.57 -34.88727 -34.88727 7000 -7020.5684 -7020.5684 -7171.9826 -7171.9826 292.9211 292.9211 176538.37 176538.37 -97.623509 -97.623509 Loop time of 76.6104 on 1 procs for 1000 steps with 4000 atoms Performance: 1.128 ns/day, 21.281 hours/ns, 13.053 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.351 | 75.351 | 75.351 | 0.0 | 98.36 Neigh | 0.57846 | 0.57846 | 0.57846 | 0.0 | 0.76 Comm | 0.20943 | 0.20943 | 0.20943 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4004 | 0.4004 | 0.4004 | 0.0 | 0.52 Other | | 0.07136 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51697e+06 ave 1.51697e+06 max 1.51697e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1516966 Ave neighs/atom = 379.241 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.144926379032, Press = 1.81058685634968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7020.5684 -7020.5684 -7171.9826 -7171.9826 292.9211 292.9211 176538.37 176538.37 -97.623509 -97.623509 8000 -7011.0282 -7011.0282 -7167.6756 -7167.6756 303.04507 303.04507 176204.27 176204.27 309.39466 309.39466 Loop time of 84.9903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.017 ns/day, 23.608 hours/ns, 11.766 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.481 | 83.481 | 83.481 | 0.0 | 98.22 Neigh | 0.70488 | 0.70488 | 0.70488 | 0.0 | 0.83 Comm | 0.18954 | 0.18954 | 0.18954 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.57274 | 0.57274 | 0.57274 | 0.0 | 0.67 Other | | 0.04167 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51798e+06 ave 1.51798e+06 max 1.51798e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517978 Ave neighs/atom = 379.495 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.811661437191, Press = -0.0824695498256107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7011.0282 -7011.0282 -7167.6756 -7167.6756 303.04507 303.04507 176204.27 176204.27 309.39466 309.39466 9000 -7018.5009 -7018.5009 -7172.1632 -7172.1632 297.27029 297.27029 176769.52 176769.52 -293.18148 -293.18148 Loop time of 85.3908 on 1 procs for 1000 steps with 4000 atoms Performance: 1.012 ns/day, 23.720 hours/ns, 11.711 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.038 | 84.038 | 84.038 | 0.0 | 98.42 Neigh | 0.76003 | 0.76003 | 0.76003 | 0.0 | 0.89 Comm | 0.12907 | 0.12907 | 0.12907 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36183 | 0.36183 | 0.36183 | 0.0 | 0.42 Other | | 0.1017 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51509e+06 ave 1.51509e+06 max 1.51509e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1515088 Ave neighs/atom = 378.772 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.140089039137, Press = -4.00545415027058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7018.5009 -7018.5009 -7172.1632 -7172.1632 297.27029 297.27029 176769.52 176769.52 -293.18148 -293.18148 10000 -7022.2062 -7022.2062 -7173.5437 -7173.5437 292.77259 292.77259 176380.61 176380.61 19.444736 19.444736 Loop time of 81.9355 on 1 procs for 1000 steps with 4000 atoms Performance: 1.054 ns/day, 22.760 hours/ns, 12.205 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.763 | 80.763 | 80.763 | 0.0 | 98.57 Neigh | 0.59857 | 0.59857 | 0.59857 | 0.0 | 0.73 Comm | 0.20943 | 0.20943 | 0.20943 | 0.0 | 0.26 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.32304 | 0.32304 | 0.32304 | 0.0 | 0.39 Other | | 0.04157 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51856e+06 ave 1.51856e+06 max 1.51856e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518560 Ave neighs/atom = 379.64 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.849424194098, Press = 2.81475076227434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7022.2062 -7022.2062 -7173.5437 -7173.5437 292.77259 292.77259 176380.61 176380.61 19.444736 19.444736 11000 -7018.0809 -7018.0809 -7171.9405 -7171.9405 297.65195 297.65195 176332.11 176332.11 99.452168 99.452168 Loop time of 83.4959 on 1 procs for 1000 steps with 4000 atoms Performance: 1.035 ns/day, 23.193 hours/ns, 11.977 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.261 | 82.261 | 82.261 | 0.0 | 98.52 Neigh | 0.62231 | 0.62231 | 0.62231 | 0.0 | 0.75 Comm | 0.14906 | 0.14906 | 0.14906 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37177 | 0.37177 | 0.37177 | 0.0 | 0.45 Other | | 0.09169 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51773e+06 ave 1.51773e+06 max 1.51773e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517734 Ave neighs/atom = 379.433 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.094159755009, Press = -0.919797709214881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7018.0809 -7018.0809 -7171.9405 -7171.9405 297.65195 297.65195 176332.11 176332.11 99.452168 99.452168 12000 -7017.7337 -7017.7337 -7169.0775 -7169.0775 292.78491 292.78491 176631.03 176631.03 -136.74565 -136.74565 Loop time of 78.8144 on 1 procs for 1000 steps with 4000 atoms Performance: 1.096 ns/day, 21.893 hours/ns, 12.688 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.621 | 77.621 | 77.621 | 0.0 | 98.49 Neigh | 0.55829 | 0.55829 | 0.55829 | 0.0 | 0.71 Comm | 0.1891 | 0.1891 | 0.1891 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.40434 | 0.40434 | 0.40434 | 0.0 | 0.51 Other | | 0.04185 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51715e+06 ave 1.51715e+06 max 1.51715e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517146 Ave neighs/atom = 379.286 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.889181213328, Press = -0.112695652864349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7017.7337 -7017.7337 -7169.0775 -7169.0775 292.78491 292.78491 176631.03 176631.03 -136.74565 -136.74565 13000 -7022.2495 -7022.2495 -7173.2695 -7173.2695 292.15851 292.15851 176333.01 176333.01 73.199118 73.199118 Loop time of 72.8418 on 1 procs for 1000 steps with 4000 atoms Performance: 1.186 ns/day, 20.234 hours/ns, 13.728 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.606 | 71.606 | 71.606 | 0.0 | 98.30 Neigh | 0.57345 | 0.57345 | 0.57345 | 0.0 | 0.79 Comm | 0.15934 | 0.15934 | 0.15934 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.46135 | 0.46135 | 0.46135 | 0.0 | 0.63 Other | | 0.04185 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51772e+06 ave 1.51772e+06 max 1.51772e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517720 Ave neighs/atom = 379.43 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.893802777963, Press = 0.407688534541652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7022.2495 -7022.2495 -7173.2695 -7173.2695 292.15851 292.15851 176333.01 176333.01 73.199118 73.199118 14000 -7022.9498 -7022.9498 -7174.3869 -7174.3869 292.96527 292.96527 176334.08 176334.08 45.310654 45.310654 Loop time of 64.9974 on 1 procs for 1000 steps with 4000 atoms Performance: 1.329 ns/day, 18.055 hours/ns, 15.385 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.878 | 63.878 | 63.878 | 0.0 | 98.28 Neigh | 0.52561 | 0.52561 | 0.52561 | 0.0 | 0.81 Comm | 0.18461 | 0.18461 | 0.18461 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.387 | 0.387 | 0.387 | 0.0 | 0.60 Other | | 0.02168 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51683e+06 ave 1.51683e+06 max 1.51683e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1516832 Ave neighs/atom = 379.208 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.815826820245, Press = -1.11034484165335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7022.9498 -7022.9498 -7174.3869 -7174.3869 292.96527 292.96527 176334.08 176334.08 45.310654 45.310654 15000 -7019.0051 -7019.0051 -7168.1292 -7168.1292 288.49063 288.49063 176723.35 176723.35 -220.93927 -220.93927 Loop time of 65.4515 on 1 procs for 1000 steps with 4000 atoms Performance: 1.320 ns/day, 18.181 hours/ns, 15.278 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.415 | 64.415 | 64.415 | 0.0 | 98.42 Neigh | 0.5445 | 0.5445 | 0.5445 | 0.0 | 0.83 Comm | 0.16899 | 0.16899 | 0.16899 | 0.0 | 0.26 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.30177 | 0.30177 | 0.30177 | 0.0 | 0.46 Other | | 0.02151 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51722e+06 ave 1.51722e+06 max 1.51722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517220 Ave neighs/atom = 379.305 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.682611015977, Press = 0.661926963012615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7019.0051 -7019.0051 -7168.1292 -7168.1292 288.49063 288.49063 176723.35 176723.35 -220.93927 -220.93927 16000 -7023.2709 -7023.2709 -7174.2325 -7174.2325 292.04547 292.04547 176053.01 176053.01 307.95416 307.95416 Loop time of 57.2631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.509 ns/day, 15.906 hours/ns, 17.463 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.414 | 56.414 | 56.414 | 0.0 | 98.52 Neigh | 0.45635 | 0.45635 | 0.45635 | 0.0 | 0.80 Comm | 0.10935 | 0.10935 | 0.10935 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26117 | 0.26117 | 0.26117 | 0.0 | 0.46 Other | | 0.02182 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51691e+06 ave 1.51691e+06 max 1.51691e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1516912 Ave neighs/atom = 379.228 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.689621428514, Press = 0.277076323382543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7023.2709 -7023.2709 -7174.2325 -7174.2325 292.04547 292.04547 176053.01 176053.01 307.95416 307.95416 17000 -7018.4634 -7018.4634 -7172.5156 -7172.5156 298.0243 298.0243 176648.95 176648.95 -184.17695 -184.17695 Loop time of 59.5219 on 1 procs for 1000 steps with 4000 atoms Performance: 1.452 ns/day, 16.534 hours/ns, 16.801 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.531 | 58.531 | 58.531 | 0.0 | 98.34 Neigh | 0.48724 | 0.48724 | 0.48724 | 0.0 | 0.82 Comm | 0.16938 | 0.16938 | 0.16938 | 0.0 | 0.28 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.29269 | 0.29269 | 0.29269 | 0.0 | 0.49 Other | | 0.04158 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51601e+06 ave 1.51601e+06 max 1.51601e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1516010 Ave neighs/atom = 379.002 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.718911167623, Press = -0.871308092884695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7018.4634 -7018.4634 -7172.5156 -7172.5156 298.0243 298.0243 176648.95 176648.95 -184.17695 -184.17695 18000 -7024.9242 -7024.9242 -7175.1679 -7175.1679 290.65653 290.65653 176345.63 176345.63 19.205478 19.205478 Loop time of 70.6895 on 1 procs for 1000 steps with 4000 atoms Performance: 1.222 ns/day, 19.636 hours/ns, 14.146 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.518 | 69.518 | 69.518 | 0.0 | 98.34 Neigh | 0.4837 | 0.4837 | 0.4837 | 0.0 | 0.68 Comm | 0.17019 | 0.17019 | 0.17019 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4557 | 0.4557 | 0.4557 | 0.0 | 0.64 Other | | 0.06199 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5182e+06 ave 1.5182e+06 max 1.5182e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518196 Ave neighs/atom = 379.549 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.757626417037, Press = 0.317045445906105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7024.9242 -7024.9242 -7175.1679 -7175.1679 290.65653 290.65653 176345.63 176345.63 19.205478 19.205478 19000 -7021.8166 -7021.8166 -7173.0396 -7173.0396 292.55111 292.55111 176350.78 176350.78 49.194936 49.194936 Loop time of 71.8966 on 1 procs for 1000 steps with 4000 atoms Performance: 1.202 ns/day, 19.971 hours/ns, 13.909 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.788 | 70.788 | 70.788 | 0.0 | 98.46 Neigh | 0.63495 | 0.63495 | 0.63495 | 0.0 | 0.88 Comm | 0.14928 | 0.14928 | 0.14928 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28259 | 0.28259 | 0.28259 | 0.0 | 0.39 Other | | 0.04158 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51797e+06 ave 1.51797e+06 max 1.51797e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517974 Ave neighs/atom = 379.493 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.681043245632, Press = -0.178333341791803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7021.8166 -7021.8166 -7173.0396 -7173.0396 292.55111 292.55111 176350.78 176350.78 49.194936 49.194936 20000 -7019.1168 -7019.1168 -7173.6682 -7173.6682 298.99022 298.99022 176522.58 176522.58 -97.133322 -97.133322 Loop time of 67.6196 on 1 procs for 1000 steps with 4000 atoms Performance: 1.278 ns/day, 18.783 hours/ns, 14.789 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.483 | 66.483 | 66.483 | 0.0 | 98.32 Neigh | 0.59158 | 0.59158 | 0.59158 | 0.0 | 0.87 Comm | 0.19195 | 0.19195 | 0.19195 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27146 | 0.27146 | 0.27146 | 0.0 | 0.40 Other | | 0.08169 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51729e+06 ave 1.51729e+06 max 1.51729e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517292 Ave neighs/atom = 379.323 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.662961985449, Press = -0.125497030602884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7019.1168 -7019.1168 -7173.6682 -7173.6682 298.99022 298.99022 176522.58 176522.58 -97.133322 -97.133322 21000 -7017.3726 -7017.3726 -7169.8829 -7169.8829 295.04151 295.04151 176264.01 176264.01 177.91427 177.91427 Loop time of 75.1769 on 1 procs for 1000 steps with 4000 atoms Performance: 1.149 ns/day, 20.882 hours/ns, 13.302 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.931 | 73.931 | 73.931 | 0.0 | 98.34 Neigh | 0.60838 | 0.60838 | 0.60838 | 0.0 | 0.81 Comm | 0.18191 | 0.18191 | 0.18191 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4033 | 0.4033 | 0.4033 | 0.0 | 0.54 Other | | 0.05179 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51903e+06 ave 1.51903e+06 max 1.51903e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519032 Ave neighs/atom = 379.758 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.553299926173, Press = 0.198781809604332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7017.3726 -7017.3726 -7169.8829 -7169.8829 295.04151 295.04151 176264.01 176264.01 177.91427 177.91427 22000 -7020.0539 -7020.0539 -7171.7534 -7171.7534 293.47298 293.47298 176584.55 176584.55 -137.69997 -137.69997 Loop time of 73.2937 on 1 procs for 1000 steps with 4000 atoms Performance: 1.179 ns/day, 20.359 hours/ns, 13.644 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.171 | 72.171 | 72.171 | 0.0 | 98.47 Neigh | 0.58801 | 0.58801 | 0.58801 | 0.0 | 0.80 Comm | 0.15147 | 0.15147 | 0.15147 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36106 | 0.36106 | 0.36106 | 0.0 | 0.49 Other | | 0.02206 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5165e+06 ave 1.5165e+06 max 1.5165e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1516504 Ave neighs/atom = 379.126 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.569980190983, Press = -0.866415531281895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7020.0539 -7020.0539 -7171.7534 -7171.7534 293.47298 293.47298 176584.55 176584.55 -137.69997 -137.69997 23000 -7022.3836 -7022.3836 -7174.4103 -7174.4103 294.10606 294.10606 176525.51 176525.51 -124.5567 -124.5567 Loop time of 67.4957 on 1 procs for 1000 steps with 4000 atoms Performance: 1.280 ns/day, 18.749 hours/ns, 14.816 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.49 | 66.49 | 66.49 | 0.0 | 98.51 Neigh | 0.56104 | 0.56104 | 0.56104 | 0.0 | 0.83 Comm | 0.14027 | 0.14027 | 0.14027 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28229 | 0.28229 | 0.28229 | 0.0 | 0.42 Other | | 0.02186 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51963e+06 ave 1.51963e+06 max 1.51963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519634 Ave neighs/atom = 379.909 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.568397676115, Press = 0.570752594762647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7022.3836 -7022.3836 -7174.4103 -7174.4103 294.10606 294.10606 176525.51 176525.51 -124.5567 -124.5567 24000 -7021.1258 -7021.1258 -7173.4793 -7173.4793 294.73811 294.73811 176163.12 176163.12 219.23201 219.23201 Loop time of 61.5687 on 1 procs for 1000 steps with 4000 atoms Performance: 1.403 ns/day, 17.102 hours/ns, 16.242 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.534 | 60.534 | 60.534 | 0.0 | 98.32 Neigh | 0.5305 | 0.5305 | 0.5305 | 0.0 | 0.86 Comm | 0.1099 | 0.1099 | 0.1099 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3523 | 0.3523 | 0.3523 | 0.0 | 0.57 Other | | 0.0419 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51813e+06 ave 1.51813e+06 max 1.51813e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518128 Ave neighs/atom = 379.532 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.588697638581, Press = -0.337267351097244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7021.1258 -7021.1258 -7173.4793 -7173.4793 294.73811 294.73811 176163.12 176163.12 219.23201 219.23201 25000 -7020.2193 -7020.2193 -7170.6192 -7170.6192 290.95877 290.95877 176588.25 176588.25 -139.29549 -139.29549 Loop time of 54.3186 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.089 hours/ns, 18.410 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.616 | 53.616 | 53.616 | 0.0 | 98.71 Neigh | 0.32838 | 0.32838 | 0.32838 | 0.0 | 0.60 Comm | 0.089954 | 0.089954 | 0.089954 | 0.0 | 0.17 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.26192 | 0.26192 | 0.26192 | 0.0 | 0.48 Other | | 0.022 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51808e+06 ave 1.51808e+06 max 1.51808e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518080 Ave neighs/atom = 379.52 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.631460879096, Press = -0.138512272790618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7020.2193 -7020.2193 -7170.6192 -7170.6192 290.95877 290.95877 176588.25 176588.25 -139.29549 -139.29549 26000 -7025.3818 -7025.3818 -7172.8403 -7172.8403 285.26854 285.26854 176232.08 176232.08 134.00051 134.00051 Loop time of 53.3141 on 1 procs for 1000 steps with 4000 atoms Performance: 1.621 ns/day, 14.809 hours/ns, 18.757 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.343 | 52.343 | 52.343 | 0.0 | 98.18 Neigh | 0.42378 | 0.42378 | 0.42378 | 0.0 | 0.79 Comm | 0.19027 | 0.19027 | 0.19027 | 0.0 | 0.36 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33455 | 0.33455 | 0.33455 | 0.0 | 0.63 Other | | 0.02206 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51822e+06 ave 1.51822e+06 max 1.51822e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518216 Ave neighs/atom = 379.554 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.547406548031, Press = 0.114909521472968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7025.3818 -7025.3818 -7172.8403 -7172.8403 285.26854 285.26854 176232.08 176232.08 134.00051 134.00051 27000 -7016.4733 -7016.4733 -7170.2617 -7170.2617 297.51408 297.51408 176509.78 176509.78 -34.359958 -34.359958 Loop time of 49.0858 on 1 procs for 1000 steps with 4000 atoms Performance: 1.760 ns/day, 13.635 hours/ns, 20.372 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.345 | 48.345 | 48.345 | 0.0 | 98.49 Neigh | 0.4077 | 0.4077 | 0.4077 | 0.0 | 0.83 Comm | 0.069706 | 0.069706 | 0.069706 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22158 | 0.22158 | 0.22158 | 0.0 | 0.45 Other | | 0.04194 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51712e+06 ave 1.51712e+06 max 1.51712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517116 Ave neighs/atom = 379.279 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.560024452062, Press = -0.690071259791751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7016.4733 -7016.4733 -7170.2617 -7170.2617 297.51408 297.51408 176509.78 176509.78 -34.359958 -34.359958 28000 -7019.6031 -7019.6031 -7169.0696 -7169.0696 289.15312 289.15312 176679.25 176679.25 -189.59776 -189.59776 Loop time of 42.1836 on 1 procs for 1000 steps with 4000 atoms Performance: 2.048 ns/day, 11.718 hours/ns, 23.706 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.527 | 41.527 | 41.527 | 0.0 | 98.44 Neigh | 0.30033 | 0.30033 | 0.30033 | 0.0 | 0.71 Comm | 0.089492 | 0.089492 | 0.089492 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22459 | 0.22459 | 0.22459 | 0.0 | 0.53 Other | | 0.04181 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51801e+06 ave 1.51801e+06 max 1.51801e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518014 Ave neighs/atom = 379.503 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.499927924567, Press = 0.58202021584528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7019.6031 -7019.6031 -7169.0696 -7169.0696 289.15312 289.15312 176679.25 176679.25 -189.59776 -189.59776 29000 -7021.7465 -7021.7465 -7173.7761 -7173.7761 294.11151 294.11151 176044.4 176044.4 321.75387 321.75387 Loop time of 41.9709 on 1 procs for 1000 steps with 4000 atoms Performance: 2.059 ns/day, 11.659 hours/ns, 23.826 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.401 | 41.401 | 41.401 | 0.0 | 98.64 Neigh | 0.27488 | 0.27488 | 0.27488 | 0.0 | 0.65 Comm | 0.090499 | 0.090499 | 0.090499 | 0.0 | 0.22 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.16283 | 0.16283 | 0.16283 | 0.0 | 0.39 Other | | 0.04201 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51857e+06 ave 1.51857e+06 max 1.51857e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518574 Ave neighs/atom = 379.644 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.472764714351, Press = -0.238310442168982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7021.7465 -7021.7465 -7173.7761 -7173.7761 294.11151 294.11151 176044.4 176044.4 321.75387 321.75387 30000 -7012.561 -7012.561 -7168.3836 -7168.3836 301.4494 301.4494 176708.85 176708.85 -170.54153 -170.54153 Loop time of 53.7194 on 1 procs for 1000 steps with 4000 atoms Performance: 1.608 ns/day, 14.922 hours/ns, 18.615 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.954 | 52.954 | 52.954 | 0.0 | 98.57 Neigh | 0.36735 | 0.36735 | 0.36735 | 0.0 | 0.68 Comm | 0.12249 | 0.12249 | 0.12249 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25388 | 0.25388 | 0.25388 | 0.0 | 0.47 Other | | 0.02191 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51771e+06 ave 1.51771e+06 max 1.51771e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517706 Ave neighs/atom = 379.426 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.548731246035, Press = -0.17733859058822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7012.561 -7012.561 -7168.3836 -7168.3836 301.4494 301.4494 176708.85 176708.85 -170.54153 -170.54153 31000 -7023.2129 -7023.2129 -7174.4077 -7174.4077 292.49662 292.49662 176366.37 176366.37 20.009686 20.009686 Loop time of 73.4506 on 1 procs for 1000 steps with 4000 atoms Performance: 1.176 ns/day, 20.403 hours/ns, 13.615 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.44 | 72.44 | 72.44 | 0.0 | 98.62 Neigh | 0.53312 | 0.53312 | 0.53312 | 0.0 | 0.73 Comm | 0.15216 | 0.15216 | 0.15216 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30356 | 0.30356 | 0.30356 | 0.0 | 0.41 Other | | 0.02196 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51765e+06 ave 1.51765e+06 max 1.51765e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517654 Ave neighs/atom = 379.413 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.546535208561, Press = 0.1318439597779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7023.2129 -7023.2129 -7174.4077 -7174.4077 292.49662 292.49662 176366.37 176366.37 20.009686 20.009686 32000 -7023.2155 -7023.2155 -7173.3124 -7173.3124 290.37259 290.37259 176326.28 176326.28 66.032208 66.032208 Loop time of 77.4334 on 1 procs for 1000 steps with 4000 atoms Performance: 1.116 ns/day, 21.509 hours/ns, 12.914 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.159 | 76.159 | 76.159 | 0.0 | 98.35 Neigh | 0.63271 | 0.63271 | 0.63271 | 0.0 | 0.82 Comm | 0.21448 | 0.21448 | 0.21448 | 0.0 | 0.28 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.38516 | 0.38516 | 0.38516 | 0.0 | 0.50 Other | | 0.04245 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51794e+06 ave 1.51794e+06 max 1.51794e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517944 Ave neighs/atom = 379.486 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.543769598629, Press = -0.24132123689453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7023.2155 -7023.2155 -7173.3124 -7173.3124 290.37259 290.37259 176326.28 176326.28 66.032208 66.032208 33000 -7020.4919 -7020.4919 -7172.6963 -7172.6963 294.44977 294.44977 176601.34 176601.34 -161.71085 -161.71085 Loop time of 72.9712 on 1 procs for 1000 steps with 4000 atoms Performance: 1.184 ns/day, 20.270 hours/ns, 13.704 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.952 | 71.952 | 71.952 | 0.0 | 98.60 Neigh | 0.48838 | 0.48838 | 0.48838 | 0.0 | 0.67 Comm | 0.15217 | 0.15217 | 0.15217 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35639 | 0.35639 | 0.35639 | 0.0 | 0.49 Other | | 0.02249 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51677e+06 ave 1.51677e+06 max 1.51677e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1516770 Ave neighs/atom = 379.192 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.505575191922, Press = 0.000558538082382593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7020.4919 -7020.4919 -7172.6963 -7172.6963 294.44977 294.44977 176601.34 176601.34 -161.71085 -161.71085 34000 -7021.192 -7021.192 -7175.696 -7175.696 298.89843 298.89843 176212.04 176212.04 161.21482 161.21482 Loop time of 68.0929 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.915 hours/ns, 14.686 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.061 | 67.061 | 67.061 | 0.0 | 98.48 Neigh | 0.54233 | 0.54233 | 0.54233 | 0.0 | 0.80 Comm | 0.1313 | 0.1313 | 0.1313 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3163 | 0.3163 | 0.3163 | 0.0 | 0.46 Other | | 0.04232 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51847e+06 ave 1.51847e+06 max 1.51847e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518474 Ave neighs/atom = 379.618 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.490425465804, Press = 0.0511127123782428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7021.192 -7021.192 -7175.696 -7175.696 298.89843 298.89843 176212.04 176212.04 161.21482 161.21482 35000 -7020.5623 -7020.5623 -7171.215 -7171.215 291.44791 291.44791 176619.16 176619.16 -164.83583 -164.83583 Loop time of 66.3168 on 1 procs for 1000 steps with 4000 atoms Performance: 1.303 ns/day, 18.421 hours/ns, 15.079 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.225 | 65.225 | 65.225 | 0.0 | 98.35 Neigh | 0.53173 | 0.53173 | 0.53173 | 0.0 | 0.80 Comm | 0.17104 | 0.17104 | 0.17104 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34659 | 0.34659 | 0.34659 | 0.0 | 0.52 Other | | 0.04224 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5161e+06 ave 1.5161e+06 max 1.5161e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1516098 Ave neighs/atom = 379.024 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.519263731099, Press = -0.517925464613201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7020.5623 -7020.5623 -7171.215 -7171.215 291.44791 291.44791 176619.16 176619.16 -164.83583 -164.83583 36000 -7020.9876 -7020.9876 -7171.0617 -7171.0617 290.32845 290.32845 176524.23 176524.23 -79.252424 -79.252424 Loop time of 65.7211 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.256 hours/ns, 15.216 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.818 | 64.818 | 64.818 | 0.0 | 98.63 Neigh | 0.49506 | 0.49506 | 0.49506 | 0.0 | 0.75 Comm | 0.099451 | 0.099451 | 0.099451 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24614 | 0.24614 | 0.24614 | 0.0 | 0.37 Other | | 0.06249 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51922e+06 ave 1.51922e+06 max 1.51922e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519218 Ave neighs/atom = 379.805 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.529284456604, Press = 0.349578621948645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7020.9876 -7020.9876 -7171.0617 -7171.0617 290.32845 290.32845 176524.23 176524.23 -79.252424 -79.252424 37000 -7018.1775 -7018.1775 -7173.572 -7173.572 300.62114 300.62114 176234.04 176234.04 173.42518 173.42518 Loop time of 74.1765 on 1 procs for 1000 steps with 4000 atoms Performance: 1.165 ns/day, 20.605 hours/ns, 13.481 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.102 | 73.102 | 73.102 | 0.0 | 98.55 Neigh | 0.4926 | 0.4926 | 0.4926 | 0.0 | 0.66 Comm | 0.17132 | 0.17132 | 0.17132 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36826 | 0.36826 | 0.36826 | 0.0 | 0.50 Other | | 0.04253 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51789e+06 ave 1.51789e+06 max 1.51789e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517888 Ave neighs/atom = 379.472 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.482550080327, Press = -0.155107795567235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7018.1775 -7018.1775 -7173.572 -7173.572 300.62114 300.62114 176234.04 176234.04 173.42518 173.42518 38000 -7022.8439 -7022.8439 -7172.1885 -7172.1885 288.91711 288.91711 176674.23 176674.23 -242.99193 -242.99193 Loop time of 73.1327 on 1 procs for 1000 steps with 4000 atoms Performance: 1.181 ns/day, 20.315 hours/ns, 13.674 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.88 | 71.88 | 71.88 | 0.0 | 98.29 Neigh | 0.57415 | 0.57415 | 0.57415 | 0.0 | 0.79 Comm | 0.15776 | 0.15776 | 0.15776 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47854 | 0.47854 | 0.47854 | 0.0 | 0.65 Other | | 0.04239 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51804e+06 ave 1.51804e+06 max 1.51804e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518038 Ave neighs/atom = 379.51 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.476421184692, Press = -0.236516066906615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7022.8439 -7022.8439 -7172.1885 -7172.1885 288.91711 288.91711 176674.23 176674.23 -242.99193 -242.99193 39000 -7017.3994 -7017.3994 -7169.9913 -7169.9913 295.19937 295.19937 176347.42 176347.42 111.94461 111.94461 Loop time of 76.0988 on 1 procs for 1000 steps with 4000 atoms Performance: 1.135 ns/day, 21.139 hours/ns, 13.141 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.963 | 74.963 | 74.963 | 0.0 | 98.51 Neigh | 0.55455 | 0.55455 | 0.55455 | 0.0 | 0.73 Comm | 0.19084 | 0.19084 | 0.19084 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34838 | 0.34838 | 0.34838 | 0.0 | 0.46 Other | | 0.0423 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51801e+06 ave 1.51801e+06 max 1.51801e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518010 Ave neighs/atom = 379.502 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.476953427056, Press = 0.246413200087227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7017.3994 -7017.3994 -7169.9913 -7169.9913 295.19937 295.19937 176347.42 176347.42 111.94461 111.94461 40000 -7021.0997 -7021.0997 -7172.8682 -7172.8682 293.6064 293.6064 176369.83 176369.83 33.673743 33.673743 Loop time of 83.6996 on 1 procs for 1000 steps with 4000 atoms Performance: 1.032 ns/day, 23.250 hours/ns, 11.947 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.367 | 82.367 | 82.367 | 0.0 | 98.41 Neigh | 0.67532 | 0.67532 | 0.67532 | 0.0 | 0.81 Comm | 0.15055 | 0.15055 | 0.15055 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37438 | 0.37438 | 0.37438 | 0.0 | 0.45 Other | | 0.1324 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51629e+06 ave 1.51629e+06 max 1.51629e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1516286 Ave neighs/atom = 379.072 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.512556569256, Press = -0.372211739097817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7021.0997 -7021.0997 -7172.8682 -7172.8682 293.6064 293.6064 176369.83 176369.83 33.673743 33.673743 41000 -7019.3663 -7019.3663 -7171.4706 -7171.4706 294.256 294.256 177033.76 177033.76 -531.27258 -531.27258 Loop time of 80.7154 on 1 procs for 1000 steps with 4000 atoms Performance: 1.070 ns/day, 22.421 hours/ns, 12.389 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.363 | 79.363 | 79.363 | 0.0 | 98.32 Neigh | 0.67163 | 0.67163 | 0.67163 | 0.0 | 0.83 Comm | 0.11034 | 0.11034 | 0.11034 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44777 | 0.44777 | 0.44777 | 0.0 | 0.55 Other | | 0.1223 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51733e+06 ave 1.51733e+06 max 1.51733e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517332 Ave neighs/atom = 379.333 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.51442391017, Press = 0.361045956493716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7019.3663 -7019.3663 -7171.4706 -7171.4706 294.256 294.256 177033.76 177033.76 -531.27258 -531.27258 42000 -7023.7883 -7023.7883 -7173.1407 -7173.1407 288.93234 288.93234 176060.33 176060.33 304.07916 304.07916 Loop time of 78.7839 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.884 hours/ns, 12.693 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.692 | 77.692 | 77.692 | 0.0 | 98.61 Neigh | 0.57064 | 0.57064 | 0.57064 | 0.0 | 0.72 Comm | 0.11048 | 0.11048 | 0.11048 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37517 | 0.37517 | 0.37517 | 0.0 | 0.48 Other | | 0.03585 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5162e+06 ave 1.5162e+06 max 1.5162e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1516202 Ave neighs/atom = 379.05 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.479076721786, Press = 0.00412169878281517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7023.7883 -7023.7883 -7173.1407 -7173.1407 288.93234 288.93234 176060.33 176060.33 304.07916 304.07916 43000 -7024.8095 -7024.8095 -7175.546 -7175.546 291.60997 291.60997 176499.87 176499.87 -119.16461 -119.16461 Loop time of 72.293 on 1 procs for 1000 steps with 4000 atoms Performance: 1.195 ns/day, 20.081 hours/ns, 13.833 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.078 | 71.078 | 71.078 | 0.0 | 98.32 Neigh | 0.56366 | 0.56366 | 0.56366 | 0.0 | 0.78 Comm | 0.16057 | 0.16057 | 0.16057 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42814 | 0.42814 | 0.42814 | 0.0 | 0.59 Other | | 0.06246 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51656e+06 ave 1.51656e+06 max 1.51656e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1516564 Ave neighs/atom = 379.141 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.42009610717, Press = -0.168682225908721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7024.8095 -7024.8095 -7175.546 -7175.546 291.60997 291.60997 176499.87 176499.87 -119.16461 -119.16461 44000 -7022.1281 -7022.1281 -7174.2588 -7174.2588 294.30719 294.30719 176444.64 176444.64 -51.218374 -51.218374 Loop time of 70.9918 on 1 procs for 1000 steps with 4000 atoms Performance: 1.217 ns/day, 19.720 hours/ns, 14.086 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.892 | 69.892 | 69.892 | 0.0 | 98.45 Neigh | 0.52046 | 0.52046 | 0.52046 | 0.0 | 0.73 Comm | 0.16975 | 0.16975 | 0.16975 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38738 | 0.38738 | 0.38738 | 0.0 | 0.55 Other | | 0.02238 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51729e+06 ave 1.51729e+06 max 1.51729e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517286 Ave neighs/atom = 379.322 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.413622809021, Press = 0.175642465051611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7022.1281 -7022.1281 -7174.2588 -7174.2588 294.30719 294.30719 176444.64 176444.64 -51.218374 -51.218374 45000 -7012.483 -7012.483 -7166.9867 -7166.9867 298.89796 298.89796 176278.44 176278.44 226.4381 226.4381 Loop time of 69.5962 on 1 procs for 1000 steps with 4000 atoms Performance: 1.241 ns/day, 19.332 hours/ns, 14.369 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.496 | 68.496 | 68.496 | 0.0 | 98.42 Neigh | 0.53845 | 0.53845 | 0.53845 | 0.0 | 0.77 Comm | 0.21085 | 0.21085 | 0.21085 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30863 | 0.30863 | 0.30863 | 0.0 | 0.44 Other | | 0.04222 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51604e+06 ave 1.51604e+06 max 1.51604e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1516044 Ave neighs/atom = 379.011 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.404407673458, Press = -0.20063192438767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7012.483 -7012.483 -7166.9867 -7166.9867 298.89796 298.89796 176278.44 176278.44 226.4381 226.4381 46000 -7019.2081 -7019.2081 -7168.8562 -7168.8562 289.5044 289.5044 176992.74 176992.74 -473.62002 -473.62002 Loop time of 68.891 on 1 procs for 1000 steps with 4000 atoms Performance: 1.254 ns/day, 19.136 hours/ns, 14.516 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.833 | 67.833 | 67.833 | 0.0 | 98.46 Neigh | 0.58809 | 0.58809 | 0.58809 | 0.0 | 0.85 Comm | 0.13045 | 0.13045 | 0.13045 | 0.0 | 0.19 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.31745 | 0.31745 | 0.31745 | 0.0 | 0.46 Other | | 0.02235 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51555e+06 ave 1.51555e+06 max 1.51555e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1515552 Ave neighs/atom = 378.888 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.464952975593, Press = -0.0795330037230028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7019.2081 -7019.2081 -7168.8562 -7168.8562 289.5044 289.5044 176992.74 176992.74 -473.62002 -473.62002 47000 -7022.1527 -7022.1527 -7172.8142 -7172.8142 291.46488 291.46488 176168.07 176168.07 219.83541 219.83541 Loop time of 66.13 on 1 procs for 1000 steps with 4000 atoms Performance: 1.307 ns/day, 18.369 hours/ns, 15.122 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.067 | 65.067 | 65.067 | 0.0 | 98.39 Neigh | 0.52486 | 0.52486 | 0.52486 | 0.0 | 0.79 Comm | 0.12996 | 0.12996 | 0.12996 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36646 | 0.36646 | 0.36646 | 0.0 | 0.55 Other | | 0.04213 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51754e+06 ave 1.51754e+06 max 1.51754e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517536 Ave neighs/atom = 379.384 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.477164710461, Press = 0.217354421068996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7022.1527 -7022.1527 -7172.8142 -7172.8142 291.46488 291.46488 176168.07 176168.07 219.83541 219.83541 48000 -7020.5893 -7020.5893 -7170.9842 -7170.9842 290.94898 290.94898 176460.83 176460.83 -22.604489 -22.604489 Loop time of 73.1846 on 1 procs for 1000 steps with 4000 atoms Performance: 1.181 ns/day, 20.329 hours/ns, 13.664 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.941 | 71.941 | 71.941 | 0.0 | 98.30 Neigh | 0.53238 | 0.53238 | 0.53238 | 0.0 | 0.73 Comm | 0.16083 | 0.16083 | 0.16083 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44781 | 0.44781 | 0.44781 | 0.0 | 0.61 Other | | 0.1023 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51663e+06 ave 1.51663e+06 max 1.51663e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1516626 Ave neighs/atom = 379.156 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.48462522869, Press = -0.146202162683988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7020.5893 -7020.5893 -7170.9842 -7170.9842 290.94898 290.94898 176460.83 176460.83 -22.604489 -22.604489 49000 -7018.2248 -7018.2248 -7171.9233 -7171.9233 297.34 297.34 176609.66 176609.66 -149.43527 -149.43527 Loop time of 73.3397 on 1 procs for 1000 steps with 4000 atoms Performance: 1.178 ns/day, 20.372 hours/ns, 13.635 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.191 | 72.191 | 72.191 | 0.0 | 98.43 Neigh | 0.50954 | 0.50954 | 0.50954 | 0.0 | 0.69 Comm | 0.23037 | 0.23037 | 0.23037 | 0.0 | 0.31 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.32639 | 0.32639 | 0.32639 | 0.0 | 0.45 Other | | 0.08221 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51792e+06 ave 1.51792e+06 max 1.51792e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517924 Ave neighs/atom = 379.481 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.449882305177, Press = 0.0516355207719642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7018.2248 -7018.2248 -7171.9233 -7171.9233 297.34 297.34 176609.66 176609.66 -149.43527 -149.43527 50000 -7019.9625 -7019.9625 -7170.8391 -7170.8391 291.88095 291.88095 176228.9 176228.9 199.93646 199.93646 Loop time of 72.4334 on 1 procs for 1000 steps with 4000 atoms Performance: 1.193 ns/day, 20.120 hours/ns, 13.806 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.214 | 71.214 | 71.214 | 0.0 | 98.32 Neigh | 0.59076 | 0.59076 | 0.59076 | 0.0 | 0.82 Comm | 0.15058 | 0.15058 | 0.15058 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38701 | 0.38701 | 0.38701 | 0.0 | 0.53 Other | | 0.09124 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51884e+06 ave 1.51884e+06 max 1.51884e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518838 Ave neighs/atom = 379.709 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.44825346761, Press = 0.110029190650326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7019.9625 -7019.9625 -7170.8391 -7170.8391 291.88095 291.88095 176228.9 176228.9 199.93646 199.93646 51000 -7023.6282 -7023.6282 -7173.1732 -7173.1732 289.30501 289.30501 176596.86 176596.86 -185.86375 -185.86375 Loop time of 65.5732 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.215 hours/ns, 15.250 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.57 | 64.57 | 64.57 | 0.0 | 98.47 Neigh | 0.41235 | 0.41235 | 0.41235 | 0.0 | 0.63 Comm | 0.16008 | 0.16008 | 0.16008 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36779 | 0.36779 | 0.36779 | 0.0 | 0.56 Other | | 0.06244 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51649e+06 ave 1.51649e+06 max 1.51649e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1516486 Ave neighs/atom = 379.122 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.406847226522, Press = -0.57124848914063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7023.6282 -7023.6282 -7173.1732 -7173.1732 289.30501 289.30501 176596.86 176596.86 -185.86375 -185.86375 52000 -7020.2695 -7020.2695 -7173.1458 -7173.1458 295.74966 295.74966 176635.49 176635.49 -201.70299 -201.70299 Loop time of 67.7567 on 1 procs for 1000 steps with 4000 atoms Performance: 1.275 ns/day, 18.821 hours/ns, 14.759 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.612 | 66.612 | 66.612 | 0.0 | 98.31 Neigh | 0.56589 | 0.56589 | 0.56589 | 0.0 | 0.84 Comm | 0.15046 | 0.15046 | 0.15046 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38584 | 0.38584 | 0.38584 | 0.0 | 0.57 Other | | 0.04218 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519958 Ave neighs/atom = 379.99 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.394478249288, Press = 0.37141546594753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7020.2695 -7020.2695 -7173.1458 -7173.1458 295.74966 295.74966 176635.49 176635.49 -201.70299 -201.70299 53000 -7019.6842 -7019.6842 -7169.3768 -7169.3768 289.59053 289.59053 176113.15 176113.15 316.82021 316.82021 Loop time of 55.2897 on 1 procs for 1000 steps with 4000 atoms Performance: 1.563 ns/day, 15.358 hours/ns, 18.087 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.271 | 54.271 | 54.271 | 0.0 | 98.16 Neigh | 0.46595 | 0.46595 | 0.46595 | 0.0 | 0.84 Comm | 0.11115 | 0.11115 | 0.11115 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3991 | 0.3991 | 0.3991 | 0.0 | 0.72 Other | | 0.04236 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5189e+06 ave 1.5189e+06 max 1.5189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518896 Ave neighs/atom = 379.724 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.381498368298, Press = -0.0410077002288851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7019.6842 -7019.6842 -7169.3768 -7169.3768 289.59053 289.59053 176113.15 176113.15 316.82021 316.82021 54000 -7024.6628 -7024.6628 -7173.2405 -7173.2405 287.43364 287.43364 176572.84 176572.84 -165.82051 -165.82051 Loop time of 57.1722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.511 ns/day, 15.881 hours/ns, 17.491 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.319 | 56.319 | 56.319 | 0.0 | 98.51 Neigh | 0.43354 | 0.43354 | 0.43354 | 0.0 | 0.76 Comm | 0.1304 | 0.1304 | 0.1304 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22652 | 0.22652 | 0.22652 | 0.0 | 0.40 Other | | 0.06219 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51702e+06 ave 1.51702e+06 max 1.51702e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517018 Ave neighs/atom = 379.255 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.366794125604, Press = -0.0908775493990109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7024.6628 -7024.6628 -7173.2405 -7173.2405 287.43364 287.43364 176572.84 176572.84 -165.82051 -165.82051 55000 -7019.3441 -7019.3441 -7172.2462 -7172.2462 295.79947 295.79947 176391.04 176391.04 45.983597 45.983597 Loop time of 54.5806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.161 hours/ns, 18.322 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.692 | 53.692 | 53.692 | 0.0 | 98.37 Neigh | 0.47008 | 0.47008 | 0.47008 | 0.0 | 0.86 Comm | 0.13081 | 0.13081 | 0.13081 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22574 | 0.22574 | 0.22574 | 0.0 | 0.41 Other | | 0.06237 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51785e+06 ave 1.51785e+06 max 1.51785e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517848 Ave neighs/atom = 379.462 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.385513602121, Press = 0.127460980562363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7019.3441 -7019.3441 -7172.2462 -7172.2462 295.79947 295.79947 176391.04 176391.04 45.983597 45.983597 56000 -7019.4218 -7019.4218 -7170.0699 -7170.0699 291.43894 291.43894 176364.3 176364.3 89.458391 89.458391 Loop time of 56.4246 on 1 procs for 1000 steps with 4000 atoms Performance: 1.531 ns/day, 15.674 hours/ns, 17.723 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.633 | 55.633 | 55.633 | 0.0 | 98.60 Neigh | 0.39449 | 0.39449 | 0.39449 | 0.0 | 0.70 Comm | 0.10968 | 0.10968 | 0.10968 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22509 | 0.22509 | 0.22509 | 0.0 | 0.40 Other | | 0.06245 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51683e+06 ave 1.51683e+06 max 1.51683e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1516832 Ave neighs/atom = 379.208 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.397691494662, Press = -0.0706908052647104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7019.4218 -7019.4218 -7170.0699 -7170.0699 291.43894 291.43894 176364.3 176364.3 89.458391 89.458391 57000 -7023.5117 -7023.5117 -7173.2981 -7173.2981 289.77177 289.77177 176718.32 176718.32 -284.90271 -284.90271 Loop time of 56.4981 on 1 procs for 1000 steps with 4000 atoms Performance: 1.529 ns/day, 15.694 hours/ns, 17.700 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.644 | 55.644 | 55.644 | 0.0 | 98.49 Neigh | 0.46695 | 0.46695 | 0.46695 | 0.0 | 0.83 Comm | 0.089833 | 0.089833 | 0.089833 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25525 | 0.25525 | 0.25525 | 0.0 | 0.45 Other | | 0.04217 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51739e+06 ave 1.51739e+06 max 1.51739e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517388 Ave neighs/atom = 379.347 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.408791230716, Press = 0.0168642215687304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7023.5117 -7023.5117 -7173.2981 -7173.2981 289.77177 289.77177 176718.32 176718.32 -284.90271 -284.90271 58000 -7023.0917 -7023.0917 -7173.9315 -7173.9315 291.80977 291.80977 176030.72 176030.72 330.83789 330.83789 Loop time of 47.2436 on 1 procs for 1000 steps with 4000 atoms Performance: 1.829 ns/day, 13.123 hours/ns, 21.167 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.383 | 46.383 | 46.383 | 0.0 | 98.18 Neigh | 0.42165 | 0.42165 | 0.42165 | 0.0 | 0.89 Comm | 0.13039 | 0.13039 | 0.13039 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26625 | 0.26625 | 0.26625 | 0.0 | 0.56 Other | | 0.04199 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51677e+06 ave 1.51677e+06 max 1.51677e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1516770 Ave neighs/atom = 379.192 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.41081212111, Press = 0.289429393909005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7023.0917 -7023.0917 -7173.9315 -7173.9315 291.80977 291.80977 176030.72 176030.72 330.83789 330.83789 59000 -7018.1992 -7018.1992 -7172.6662 -7172.6662 298.82697 298.82697 176422.66 176422.66 10.599561 10.599561 Loop time of 43.3777 on 1 procs for 1000 steps with 4000 atoms Performance: 1.992 ns/day, 12.049 hours/ns, 23.053 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.79 | 42.79 | 42.79 | 0.0 | 98.64 Neigh | 0.30046 | 0.30046 | 0.30046 | 0.0 | 0.69 Comm | 0.090185 | 0.090185 | 0.090185 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.17541 | 0.17541 | 0.17541 | 0.0 | 0.40 Other | | 0.02209 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51712e+06 ave 1.51712e+06 max 1.51712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517120 Ave neighs/atom = 379.28 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.437002712392, Press = -0.273322851135801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7018.1992 -7018.1992 -7172.6662 -7172.6662 298.82697 298.82697 176422.66 176422.66 10.599561 10.599561 60000 -7018.3006 -7018.3006 -7171.0071 -7171.0071 295.42113 295.42113 176619.35 176619.35 -146.02174 -146.02174 Loop time of 39.4315 on 1 procs for 1000 steps with 4000 atoms Performance: 2.191 ns/day, 10.953 hours/ns, 25.360 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.89 | 38.89 | 38.89 | 0.0 | 98.63 Neigh | 0.25717 | 0.25717 | 0.25717 | 0.0 | 0.65 Comm | 0.089501 | 0.089501 | 0.089501 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17313 | 0.17313 | 0.17313 | 0.0 | 0.44 Other | | 0.02177 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51861e+06 ave 1.51861e+06 max 1.51861e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518614 Ave neighs/atom = 379.654 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.410313082324, Press = 0.151650039410314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7018.3006 -7018.3006 -7171.0071 -7171.0071 295.42113 295.42113 176619.35 176619.35 -146.02174 -146.02174 61000 -7023.3076 -7023.3076 -7171.3769 -7171.3769 286.45016 286.45016 176177.73 176177.73 219.03166 219.03166 Loop time of 37.315 on 1 procs for 1000 steps with 4000 atoms Performance: 2.315 ns/day, 10.365 hours/ns, 26.799 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.801 | 36.801 | 36.801 | 0.0 | 98.62 Neigh | 0.21754 | 0.21754 | 0.21754 | 0.0 | 0.58 Comm | 0.070867 | 0.070867 | 0.070867 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18406 | 0.18406 | 0.18406 | 0.0 | 0.49 Other | | 0.04193 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51827e+06 ave 1.51827e+06 max 1.51827e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518270 Ave neighs/atom = 379.567 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.402767530381, Press = 0.0129654146516773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7023.3076 -7023.3076 -7171.3769 -7171.3769 286.45016 286.45016 176177.73 176177.73 219.03166 219.03166 62000 -7018.8079 -7018.8079 -7172.1202 -7172.1202 296.59307 296.59307 176664.22 176664.22 -202.77188 -202.77188 Loop time of 35.1894 on 1 procs for 1000 steps with 4000 atoms Performance: 2.455 ns/day, 9.775 hours/ns, 28.418 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.646 | 34.646 | 34.646 | 0.0 | 98.45 Neigh | 0.28784 | 0.28784 | 0.28784 | 0.0 | 0.82 Comm | 0.069082 | 0.069082 | 0.069082 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16512 | 0.16512 | 0.16512 | 0.0 | 0.47 Other | | 0.02168 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51768e+06 ave 1.51768e+06 max 1.51768e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517684 Ave neighs/atom = 379.421 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.410679317878, Press = -0.0468523653433257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7018.8079 -7018.8079 -7172.1202 -7172.1202 296.59307 296.59307 176664.22 176664.22 -202.77188 -202.77188 63000 -7023.5654 -7023.5654 -7174.6956 -7174.6956 292.37171 292.37171 176247.91 176247.91 124.90601 124.90601 Loop time of 33.0599 on 1 procs for 1000 steps with 4000 atoms Performance: 2.613 ns/day, 9.183 hours/ns, 30.248 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.565 | 32.565 | 32.565 | 0.0 | 98.50 Neigh | 0.23868 | 0.23868 | 0.23868 | 0.0 | 0.72 Comm | 0.071696 | 0.071696 | 0.071696 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16256 | 0.16256 | 0.16256 | 0.0 | 0.49 Other | | 0.02191 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51793e+06 ave 1.51793e+06 max 1.51793e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517934 Ave neighs/atom = 379.483 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.410375796381, Press = 0.193240770042761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7023.5654 -7023.5654 -7174.6956 -7174.6956 292.37171 292.37171 176247.91 176247.91 124.90601 124.90601 64000 -7017.5721 -7017.5721 -7169.5978 -7169.5978 294.10407 294.10407 176334.84 176334.84 120.17904 120.17904 Loop time of 32.8193 on 1 procs for 1000 steps with 4000 atoms Performance: 2.633 ns/day, 9.116 hours/ns, 30.470 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.31 | 32.31 | 32.31 | 0.0 | 98.45 Neigh | 0.25537 | 0.25537 | 0.25537 | 0.0 | 0.78 Comm | 0.069339 | 0.069339 | 0.069339 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16276 | 0.16276 | 0.16276 | 0.0 | 0.50 Other | | 0.02168 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51812e+06 ave 1.51812e+06 max 1.51812e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518118 Ave neighs/atom = 379.529 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.389338583267, Press = -0.27183372615692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7017.5721 -7017.5721 -7169.5978 -7169.5978 294.10407 294.10407 176334.84 176334.84 120.17904 120.17904 65000 -7022.5389 -7022.5389 -7170.8759 -7170.8759 286.96801 286.96801 176734.65 176734.65 -274.99618 -274.99618 Loop time of 49.711 on 1 procs for 1000 steps with 4000 atoms Performance: 1.738 ns/day, 13.809 hours/ns, 20.116 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.904 | 48.904 | 48.904 | 0.0 | 98.38 Neigh | 0.39084 | 0.39084 | 0.39084 | 0.0 | 0.79 Comm | 0.10992 | 0.10992 | 0.10992 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28464 | 0.28464 | 0.28464 | 0.0 | 0.57 Other | | 0.02193 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51688e+06 ave 1.51688e+06 max 1.51688e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1516876 Ave neighs/atom = 379.219 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.399957817863, Press = 0.117581369247246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7022.5389 -7022.5389 -7170.8759 -7170.8759 286.96801 286.96801 176734.65 176734.65 -274.99618 -274.99618 66000 -7021.331 -7021.331 -7174.3231 -7174.3231 295.97356 295.97356 176273.98 176273.98 111.84627 111.84627 Loop time of 61.8739 on 1 procs for 1000 steps with 4000 atoms Performance: 1.396 ns/day, 17.187 hours/ns, 16.162 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.057 | 61.057 | 61.057 | 0.0 | 98.68 Neigh | 0.41979 | 0.41979 | 0.41979 | 0.0 | 0.68 Comm | 0.1096 | 0.1096 | 0.1096 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20551 | 0.20551 | 0.20551 | 0.0 | 0.33 Other | | 0.08229 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51769e+06 ave 1.51769e+06 max 1.51769e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517686 Ave neighs/atom = 379.421 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.419919364749, Press = 0.0902263997808313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7021.331 -7021.331 -7174.3231 -7174.3231 295.97356 295.97356 176273.98 176273.98 111.84627 111.84627 67000 -7026.808 -7026.808 -7175.7 -7175.7 288.04176 288.04176 176280.9 176280.9 66.679096 66.679096 Loop time of 59.4479 on 1 procs for 1000 steps with 4000 atoms Performance: 1.453 ns/day, 16.513 hours/ns, 16.821 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.659 | 58.659 | 58.659 | 0.0 | 98.67 Neigh | 0.43263 | 0.43263 | 0.43263 | 0.0 | 0.73 Comm | 0.10639 | 0.10639 | 0.10639 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18503 | 0.18503 | 0.18503 | 0.0 | 0.31 Other | | 0.06468 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51689e+06 ave 1.51689e+06 max 1.51689e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1516894 Ave neighs/atom = 379.224 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.412730673169, Press = -0.0262478213193627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7026.808 -7026.808 -7175.7 -7175.7 288.04176 288.04176 176280.9 176280.9 66.679096 66.679096 68000 -7021.3284 -7021.3284 -7173.3712 -7173.3712 294.13711 294.13711 176534.95 176534.95 -119.52554 -119.52554 Loop time of 53.7753 on 1 procs for 1000 steps with 4000 atoms Performance: 1.607 ns/day, 14.938 hours/ns, 18.596 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.988 | 52.988 | 52.988 | 0.0 | 98.54 Neigh | 0.41286 | 0.41286 | 0.41286 | 0.0 | 0.77 Comm | 0.088658 | 0.088658 | 0.088658 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24395 | 0.24395 | 0.24395 | 0.0 | 0.45 Other | | 0.04202 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51764e+06 ave 1.51764e+06 max 1.51764e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517642 Ave neighs/atom = 379.411 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.402628914823, Press = 0.0368248596782048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7021.3284 -7021.3284 -7173.3712 -7173.3712 294.13711 294.13711 176534.95 176534.95 -119.52554 -119.52554 69000 -7020.2238 -7020.2238 -7170.3373 -7170.3373 290.40491 290.40491 176112.11 176112.11 296.47597 296.47597 Loop time of 55.8729 on 1 procs for 1000 steps with 4000 atoms Performance: 1.546 ns/day, 15.520 hours/ns, 17.898 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.06 | 55.06 | 55.06 | 0.0 | 98.54 Neigh | 0.42596 | 0.42596 | 0.42596 | 0.0 | 0.76 Comm | 0.1099 | 0.1099 | 0.1099 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24495 | 0.24495 | 0.24495 | 0.0 | 0.44 Other | | 0.03247 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51854e+06 ave 1.51854e+06 max 1.51854e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518540 Ave neighs/atom = 379.635 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.387094037685, Press = 0.081232321214506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7020.2238 -7020.2238 -7170.3373 -7170.3373 290.40491 290.40491 176112.11 176112.11 296.47597 296.47597 70000 -7021.577 -7021.577 -7173.0265 -7173.0265 292.9893 292.9893 176575.6 176575.6 -152.25475 -152.25475 Loop time of 57.6163 on 1 procs for 1000 steps with 4000 atoms Performance: 1.500 ns/day, 16.005 hours/ns, 17.356 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.651 | 56.651 | 56.651 | 0.0 | 98.32 Neigh | 0.45154 | 0.45154 | 0.45154 | 0.0 | 0.78 Comm | 0.19002 | 0.19002 | 0.19002 | 0.0 | 0.33 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.28224 | 0.28224 | 0.28224 | 0.0 | 0.49 Other | | 0.04196 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51568e+06 ave 1.51568e+06 max 1.51568e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1515680 Ave neighs/atom = 378.92 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.39505198011, Press = -0.216121861992799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7021.577 -7021.577 -7173.0265 -7173.0265 292.9893 292.9893 176575.6 176575.6 -152.25475 -152.25475 71000 -7016.6837 -7016.6837 -7167.1896 -7167.1896 291.16392 291.16392 176637.16 176637.16 -125.57747 -125.57747 Loop time of 51.7678 on 1 procs for 1000 steps with 4000 atoms Performance: 1.669 ns/day, 14.380 hours/ns, 19.317 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.915 | 50.915 | 50.915 | 0.0 | 98.35 Neigh | 0.48254 | 0.48254 | 0.48254 | 0.0 | 0.93 Comm | 0.090367 | 0.090367 | 0.090367 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25792 | 0.25792 | 0.25792 | 0.0 | 0.50 Other | | 0.02216 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51684e+06 ave 1.51684e+06 max 1.51684e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1516842 Ave neighs/atom = 379.211 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.396727477431, Press = 0.183958855486637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7016.6837 -7016.6837 -7167.1896 -7167.1896 291.16392 291.16392 176637.16 176637.16 -125.57747 -125.57747 72000 -7019.5468 -7019.5468 -7172.8179 -7172.8179 296.51326 296.51326 176239 176239 171.9279 171.9279 Loop time of 48.7874 on 1 procs for 1000 steps with 4000 atoms Performance: 1.771 ns/day, 13.552 hours/ns, 20.497 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.957 | 47.957 | 47.957 | 0.0 | 98.30 Neigh | 0.4052 | 0.4052 | 0.4052 | 0.0 | 0.83 Comm | 0.11996 | 0.11996 | 0.11996 | 0.0 | 0.25 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.28348 | 0.28348 | 0.28348 | 0.0 | 0.58 Other | | 0.02161 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51799e+06 ave 1.51799e+06 max 1.51799e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517994 Ave neighs/atom = 379.498 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.379290925537, Press = -0.0461268575002533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -7019.5468 -7019.5468 -7172.8179 -7172.8179 296.51326 296.51326 176239 176239 171.9279 171.9279 73000 -7021.9123 -7021.9123 -7169.6743 -7169.6743 285.85561 285.85561 176524.06 176524.06 -72.167628 -72.167628 Loop time of 49.5246 on 1 procs for 1000 steps with 4000 atoms Performance: 1.745 ns/day, 13.757 hours/ns, 20.192 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.728 | 48.728 | 48.728 | 0.0 | 98.39 Neigh | 0.39843 | 0.39843 | 0.39843 | 0.0 | 0.80 Comm | 0.13208 | 0.13208 | 0.13208 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20424 | 0.20424 | 0.20424 | 0.0 | 0.41 Other | | 0.06197 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51696e+06 ave 1.51696e+06 max 1.51696e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1516962 Ave neighs/atom = 379.24 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.374765640205, Press = -0.00334414301480708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -7021.9123 -7021.9123 -7169.6743 -7169.6743 285.85561 285.85561 176524.06 176524.06 -72.167628 -72.167628 74000 -7025.2705 -7025.2705 -7175.0188 -7175.0188 289.69821 289.69821 176366.32 176366.32 -1.6097134 -1.6097134 Loop time of 49.076 on 1 procs for 1000 steps with 4000 atoms Performance: 1.761 ns/day, 13.632 hours/ns, 20.377 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.278 | 48.278 | 48.278 | 0.0 | 98.37 Neigh | 0.36245 | 0.36245 | 0.36245 | 0.0 | 0.74 Comm | 0.10953 | 0.10953 | 0.10953 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3045 | 0.3045 | 0.3045 | 0.0 | 0.62 Other | | 0.02189 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51792e+06 ave 1.51792e+06 max 1.51792e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517916 Ave neighs/atom = 379.479 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.364218506397, Press = 0.0357187657162661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -7025.2705 -7025.2705 -7175.0188 -7175.0188 289.69821 289.69821 176366.32 176366.32 -1.6097134 -1.6097134 75000 -7019.5911 -7019.5911 -7169.9389 -7169.9389 290.85805 290.85805 176382.43 176382.43 65.746198 65.746198 Loop time of 40.1649 on 1 procs for 1000 steps with 4000 atoms Performance: 2.151 ns/day, 11.157 hours/ns, 24.897 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.565 | 39.565 | 39.565 | 0.0 | 98.51 Neigh | 0.24447 | 0.24447 | 0.24447 | 0.0 | 0.61 Comm | 0.15033 | 0.15033 | 0.15033 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18347 | 0.18347 | 0.18347 | 0.0 | 0.46 Other | | 0.02203 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51765e+06 ave 1.51765e+06 max 1.51765e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1517650 Ave neighs/atom = 379.413 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 176428.107180019 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0