# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.56571938097477*${_u_distance} variable latticeconst_converted equal 3.56571938097477*1 lattice diamond ${latticeconst_converted} lattice diamond 3.56571938097477 Lattice spacing in x,y,z = 3.5657194 3.5657194 3.5657194 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.657194 35.657194 35.657194) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_003 pair_coeff * * C #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 45335.8209841381 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45335.8209841381/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45335.8209841381/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45335.8209841381/(1*1*${_u_distance}) variable V0_metal equal 45335.8209841381/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45335.8209841381*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45335.8209841381 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58661.777 -58661.777 -58985.559 -58985.559 313.15 313.15 45335.821 45335.821 7628.2358 7628.2358 1000 -58307.533 -58307.533 -58637.961 -58637.961 319.57799 319.57799 45607.292 45607.292 -2309.9073 -2309.9073 Loop time of 57.487 on 1 procs for 1000 steps with 8000 atoms Performance: 1.503 ns/day, 15.969 hours/ns, 17.395 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.064 | 57.064 | 57.064 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058182 | 0.058182 | 0.058182 | 0.0 | 0.10 Output | 5.58e-05 | 5.58e-05 | 5.58e-05 | 0.0 | 0.00 Modify | 0.3334 | 0.3334 | 0.3334 | 0.0 | 0.58 Other | | 0.03171 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784000.0 ave 784000 max 784000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784000 Ave neighs/atom = 98.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58307.533 -58307.533 -58637.961 -58637.961 319.57799 319.57799 45607.292 45607.292 -2309.9073 -2309.9073 2000 -58340.801 -58340.801 -58649.7 -58649.7 298.75578 298.75578 45572.43 45572.43 -101.2055 -101.2055 Loop time of 64.4519 on 1 procs for 1000 steps with 8000 atoms Performance: 1.341 ns/day, 17.903 hours/ns, 15.515 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.008 | 64.008 | 64.008 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05869 | 0.05869 | 0.05869 | 0.0 | 0.09 Output | 5.29e-05 | 5.29e-05 | 5.29e-05 | 0.0 | 0.00 Modify | 0.35225 | 0.35225 | 0.35225 | 0.0 | 0.55 Other | | 0.03305 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733042.0 ave 733042 max 733042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733042 Ave neighs/atom = 91.630250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58340.801 -58340.801 -58649.7 -58649.7 298.75578 298.75578 45572.43 45572.43 -101.2055 -101.2055 3000 -58327.088 -58327.088 -58662.03 -58662.03 323.94345 323.94345 45562.003 45562.003 1081.6411 1081.6411 Loop time of 63.2697 on 1 procs for 1000 steps with 8000 atoms Performance: 1.366 ns/day, 17.575 hours/ns, 15.805 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.756 | 62.756 | 62.756 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05831 | 0.05831 | 0.05831 | 0.0 | 0.09 Output | 5.37e-05 | 5.37e-05 | 5.37e-05 | 0.0 | 0.00 Modify | 0.42277 | 0.42277 | 0.42277 | 0.0 | 0.67 Other | | 0.03283 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734204.0 ave 734204 max 734204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734204 Ave neighs/atom = 91.775500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58327.088 -58327.088 -58662.03 -58662.03 323.94345 323.94345 45562.003 45562.003 1081.6411 1081.6411 4000 -58329.881 -58329.881 -58649.161 -58649.161 308.79503 308.79503 45589.026 45589.026 -1356.4379 -1356.4379 Loop time of 61.3727 on 1 procs for 1000 steps with 8000 atoms Performance: 1.408 ns/day, 17.048 hours/ns, 16.294 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.894 | 60.894 | 60.894 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058614 | 0.058614 | 0.058614 | 0.0 | 0.10 Output | 5.29e-05 | 5.29e-05 | 5.29e-05 | 0.0 | 0.00 Modify | 0.36708 | 0.36708 | 0.36708 | 0.0 | 0.60 Other | | 0.0527 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734492.0 ave 734492 max 734492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734492 Ave neighs/atom = 91.811500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58329.881 -58329.881 -58649.161 -58649.161 308.79503 308.79503 45589.026 45589.026 -1356.4379 -1356.4379 5000 -58335.036 -58335.036 -58653.392 -58653.392 307.90282 307.90282 45556.732 45556.732 1277.5984 1277.5984 Loop time of 65.4738 on 1 procs for 1000 steps with 8000 atoms Performance: 1.320 ns/day, 18.187 hours/ns, 15.273 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.941 | 64.941 | 64.941 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058724 | 0.058724 | 0.058724 | 0.0 | 0.09 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.42117 | 0.42117 | 0.42117 | 0.0 | 0.64 Other | | 0.05264 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733280.0 ave 733280 max 733280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733280 Ave neighs/atom = 91.660000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.309479740049, Press = 695.475548702826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58335.036 -58335.036 -58653.392 -58653.392 307.90282 307.90282 45556.732 45556.732 1277.5984 1277.5984 6000 -58324.983 -58324.983 -58661.581 -58661.581 325.5456 325.5456 45557.886 45557.886 1559.9027 1559.9027 Loop time of 62.4416 on 1 procs for 1000 steps with 8000 atoms Performance: 1.384 ns/day, 17.345 hours/ns, 16.015 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.967 | 61.967 | 61.967 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057953 | 0.057953 | 0.057953 | 0.0 | 0.09 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.36476 | 0.36476 | 0.36476 | 0.0 | 0.58 Other | | 0.05235 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734886.0 ave 734886 max 734886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734886 Ave neighs/atom = 91.860750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.747531777271, Press = -84.736972835834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58324.983 -58324.983 -58661.581 -58661.581 325.5456 325.5456 45557.886 45557.886 1559.9027 1559.9027 7000 -58336.619 -58336.619 -58652.215 -58652.215 305.23296 305.23296 45606.188 45606.188 -3360.3193 -3360.3193 Loop time of 60.3832 on 1 procs for 1000 steps with 8000 atoms Performance: 1.431 ns/day, 16.773 hours/ns, 16.561 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.901 | 59.901 | 59.901 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058956 | 0.058956 | 0.058956 | 0.0 | 0.10 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.37007 | 0.37007 | 0.37007 | 0.0 | 0.61 Other | | 0.05298 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734768.0 ave 734768 max 734768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734768 Ave neighs/atom = 91.846000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.955940315375, Press = 17.9784783777095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58336.619 -58336.619 -58652.215 -58652.215 305.23296 305.23296 45606.188 45606.188 -3360.3193 -3360.3193 8000 -58326.482 -58326.482 -58647.981 -58647.981 310.94261 310.94261 45558.002 45558.002 1462.2518 1462.2518 Loop time of 56.2256 on 1 procs for 1000 steps with 8000 atoms Performance: 1.537 ns/day, 15.618 hours/ns, 17.785 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.788 | 55.788 | 55.788 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05849 | 0.05849 | 0.05849 | 0.0 | 0.10 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.32634 | 0.32634 | 0.32634 | 0.0 | 0.58 Other | | 0.05258 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732816.0 ave 732816 max 732816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732816 Ave neighs/atom = 91.602000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.085720824966, Press = 9.81722714546366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58326.482 -58326.482 -58647.981 -58647.981 310.94261 310.94261 45558.002 45558.002 1462.2518 1462.2518 9000 -58332.633 -58332.633 -58653.446 -58653.446 310.27882 310.27882 45578.872 45578.872 -610.02779 -610.02779 Loop time of 52.3257 on 1 procs for 1000 steps with 8000 atoms Performance: 1.651 ns/day, 14.535 hours/ns, 19.111 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.928 | 51.928 | 51.928 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057803 | 0.057803 | 0.057803 | 0.0 | 0.11 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.30711 | 0.30711 | 0.30711 | 0.0 | 0.59 Other | | 0.03262 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734918.0 ave 734918 max 734918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734918 Ave neighs/atom = 91.864750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.008416175771, Press = -4.63937290739766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58332.633 -58332.633 -58653.446 -58653.446 310.27882 310.27882 45578.872 45578.872 -610.02779 -610.02779 10000 -58333.928 -58333.928 -58658.319 -58658.319 313.739 313.739 45580.973 45580.973 -1133.7576 -1133.7576 Loop time of 51.1199 on 1 procs for 1000 steps with 8000 atoms Performance: 1.690 ns/day, 14.200 hours/ns, 19.562 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.726 | 50.726 | 50.726 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057274 | 0.057274 | 0.057274 | 0.0 | 0.11 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.30339 | 0.30339 | 0.30339 | 0.0 | 0.59 Other | | 0.03278 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734194.0 ave 734194 max 734194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734194 Ave neighs/atom = 91.774250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.116226600596, Press = 9.12632633833367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58333.928 -58333.928 -58658.319 -58658.319 313.739 313.739 45580.973 45580.973 -1133.7576 -1133.7576 11000 -58326.667 -58326.667 -58647.579 -58647.579 310.37386 310.37386 45540.846 45540.846 3325.9308 3325.9308 Loop time of 51.5772 on 1 procs for 1000 steps with 8000 atoms Performance: 1.675 ns/day, 14.327 hours/ns, 19.388 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.182 | 51.182 | 51.182 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057816 | 0.057816 | 0.057816 | 0.0 | 0.11 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.30533 | 0.30533 | 0.30533 | 0.0 | 0.59 Other | | 0.03238 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733874.0 ave 733874 max 733874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733874 Ave neighs/atom = 91.734250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.979604017488, Press = -0.475236701660024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58326.667 -58326.667 -58647.579 -58647.579 310.37386 310.37386 45540.846 45540.846 3325.9308 3325.9308 12000 -58336.535 -58336.535 -58659.903 -58659.903 312.74953 312.74953 45611.018 45611.018 -3723.993 -3723.993 Loop time of 48.6229 on 1 procs for 1000 steps with 8000 atoms Performance: 1.777 ns/day, 13.506 hours/ns, 20.566 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.237 | 48.237 | 48.237 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056918 | 0.056918 | 0.056918 | 0.0 | 0.12 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.29788 | 0.29788 | 0.29788 | 0.0 | 0.61 Other | | 0.0314 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735392.0 ave 735392 max 735392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735392 Ave neighs/atom = 91.924000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.96384790976, Press = -7.97999300570523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58336.535 -58336.535 -58659.903 -58659.903 312.74953 312.74953 45611.018 45611.018 -3723.993 -3723.993 13000 -58329.032 -58329.032 -58651.908 -58651.908 312.27426 312.27426 45570.158 45570.158 379.95552 379.95552 Loop time of 44.6494 on 1 procs for 1000 steps with 8000 atoms Performance: 1.935 ns/day, 12.403 hours/ns, 22.397 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.278 | 44.278 | 44.278 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05417 | 0.05417 | 0.05417 | 0.0 | 0.12 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.28741 | 0.28741 | 0.28741 | 0.0 | 0.64 Other | | 0.03001 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732796.0 ave 732796 max 732796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732796 Ave neighs/atom = 91.599500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.851489303189, Press = 9.59112859159356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58329.032 -58329.032 -58651.908 -58651.908 312.27426 312.27426 45570.158 45570.158 379.95552 379.95552 14000 -58339.053 -58339.053 -58653.132 -58653.132 303.76585 303.76585 45564.872 45564.872 719.02262 719.02262 Loop time of 45.0868 on 1 procs for 1000 steps with 8000 atoms Performance: 1.916 ns/day, 12.524 hours/ns, 22.179 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.713 | 44.713 | 44.713 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054724 | 0.054724 | 0.054724 | 0.0 | 0.12 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.28849 | 0.28849 | 0.28849 | 0.0 | 0.64 Other | | 0.03014 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734226.0 ave 734226 max 734226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734226 Ave neighs/atom = 91.778250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.810478705811, Press = -1.11953076189156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58339.053 -58339.053 -58653.132 -58653.132 303.76585 303.76585 45564.872 45564.872 719.02262 719.02262 15000 -58329.313 -58329.313 -58656.608 -58656.608 316.54746 316.54746 45585.776 45585.776 -1139.4323 -1139.4323 Loop time of 43.7473 on 1 procs for 1000 steps with 8000 atoms Performance: 1.975 ns/day, 12.152 hours/ns, 22.859 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.381 | 43.381 | 43.381 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052933 | 0.052933 | 0.052933 | 0.0 | 0.12 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.28333 | 0.28333 | 0.28333 | 0.0 | 0.65 Other | | 0.02948 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734354.0 ave 734354 max 734354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734354 Ave neighs/atom = 91.794250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.748564120814, Press = 1.73809615456396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58329.313 -58329.313 -58656.608 -58656.608 316.54746 316.54746 45585.776 45585.776 -1139.4323 -1139.4323 16000 -58334.039 -58334.039 -58660.026 -58660.026 315.28227 315.28227 45553.922 45553.922 1594.2146 1594.2146 Loop time of 43.8756 on 1 procs for 1000 steps with 8000 atoms Performance: 1.969 ns/day, 12.188 hours/ns, 22.792 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.509 | 43.509 | 43.509 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053203 | 0.053203 | 0.053203 | 0.0 | 0.12 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.28401 | 0.28401 | 0.28401 | 0.0 | 0.65 Other | | 0.02958 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733694.0 ave 733694 max 733694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733694 Ave neighs/atom = 91.711750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.798777507481, Press = 3.36346891868351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58334.039 -58334.039 -58660.026 -58660.026 315.28227 315.28227 45553.922 45553.922 1594.2146 1594.2146 17000 -58328.637 -58328.637 -58654.787 -58654.787 315.44022 315.44022 45584.535 45584.535 -986.42451 -986.42451 Loop time of 44.7004 on 1 procs for 1000 steps with 8000 atoms Performance: 1.933 ns/day, 12.417 hours/ns, 22.371 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.331 | 44.331 | 44.331 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053323 | 0.053323 | 0.053323 | 0.0 | 0.12 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.28598 | 0.28598 | 0.28598 | 0.0 | 0.64 Other | | 0.02971 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735004.0 ave 735004 max 735004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735004 Ave neighs/atom = 91.875500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.94142555695, Press = -6.96083673488209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58328.637 -58328.637 -58654.787 -58654.787 315.44022 315.44022 45584.535 45584.535 -986.42451 -986.42451 18000 -58332.188 -58332.188 -58656.447 -58656.447 313.611 313.611 45596.071 45596.071 -2148.5158 -2148.5158 Loop time of 42.7534 on 1 procs for 1000 steps with 8000 atoms Performance: 2.021 ns/day, 11.876 hours/ns, 23.390 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.391 | 42.391 | 42.391 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052461 | 0.052461 | 0.052461 | 0.0 | 0.12 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.28084 | 0.28084 | 0.28084 | 0.0 | 0.66 Other | | 0.02915 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733714.0 ave 733714 max 733714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733714 Ave neighs/atom = 91.714250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.940972646979, Press = 6.67977721235022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58332.188 -58332.188 -58656.447 -58656.447 313.611 313.611 45596.071 45596.071 -2148.5158 -2148.5158 19000 -58326.849 -58326.849 -58655.297 -58655.297 317.66244 317.66244 45547.522 45547.522 2640.5562 2640.5562 Loop time of 42.5001 on 1 procs for 1000 steps with 8000 atoms Performance: 2.033 ns/day, 11.806 hours/ns, 23.529 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.14 | 42.14 | 42.14 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051964 | 0.051964 | 0.051964 | 0.0 | 0.12 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.27901 | 0.27901 | 0.27901 | 0.0 | 0.66 Other | | 0.02889 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733500.0 ave 733500 max 733500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733500 Ave neighs/atom = 91.687500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.936474445105, Press = 0.702835383021162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58326.849 -58326.849 -58655.297 -58655.297 317.66244 317.66244 45547.522 45547.522 2640.5562 2640.5562 20000 -58334.93 -58334.93 -58656.35 -58656.35 310.86488 310.86488 45579.085 45579.085 -663.39657 -663.39657 Loop time of 41.7008 on 1 procs for 1000 steps with 8000 atoms Performance: 2.072 ns/day, 11.584 hours/ns, 23.980 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.344 | 41.344 | 41.344 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051418 | 0.051418 | 0.051418 | 0.0 | 0.12 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.27676 | 0.27676 | 0.27676 | 0.0 | 0.66 Other | | 0.02853 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735176.0 ave 735176 max 735176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735176 Ave neighs/atom = 91.897000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.874378382674, Press = -0.514594889911271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58334.93 -58334.93 -58656.35 -58656.35 310.86488 310.86488 45579.085 45579.085 -663.39657 -663.39657 21000 -58329.39 -58329.39 -58654.824 -58654.824 314.74813 314.74813 45573.553 45573.553 104.15605 104.15605 Loop time of 41.4534 on 1 procs for 1000 steps with 8000 atoms Performance: 2.084 ns/day, 11.515 hours/ns, 24.123 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.094 | 41.094 | 41.094 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052108 | 0.052108 | 0.052108 | 0.0 | 0.13 Output | 5.06e-05 | 5.06e-05 | 5.06e-05 | 0.0 | 0.00 Modify | 0.27647 | 0.27647 | 0.27647 | 0.0 | 0.67 Other | | 0.03053 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734054.0 ave 734054 max 734054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734054 Ave neighs/atom = 91.756750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.837117522716, Press = 1.90742248662753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58329.39 -58329.39 -58654.824 -58654.824 314.74813 314.74813 45573.553 45573.553 104.15605 104.15605 22000 -58341.393 -58341.393 -58662.498 -58662.498 310.56077 310.56077 45560.413 45560.413 830.93388 830.93388 Loop time of 42.949 on 1 procs for 1000 steps with 8000 atoms Performance: 2.012 ns/day, 11.930 hours/ns, 23.283 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.587 | 42.587 | 42.587 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052233 | 0.052233 | 0.052233 | 0.0 | 0.12 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.2803 | 0.2803 | 0.2803 | 0.0 | 0.65 Other | | 0.02894 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734316.0 ave 734316 max 734316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734316 Ave neighs/atom = 91.789500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.776011435483, Press = 0.00111786819455276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58341.393 -58341.393 -58662.498 -58662.498 310.56077 310.56077 45560.413 45560.413 830.93388 830.93388 23000 -58331.174 -58331.174 -58653.601 -58653.601 311.8396 311.8396 45592.438 45592.438 -1583.9995 -1583.9995 Loop time of 39.7985 on 1 procs for 1000 steps with 8000 atoms Performance: 2.171 ns/day, 11.055 hours/ns, 25.127 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.448 | 39.448 | 39.448 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050313 | 0.050313 | 0.050313 | 0.0 | 0.13 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.27225 | 0.27225 | 0.27225 | 0.0 | 0.68 Other | | 0.02785 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734384.0 ave 734384 max 734384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734384 Ave neighs/atom = 91.798000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.765994261942, Press = -0.38487875916839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58331.174 -58331.174 -58653.601 -58653.601 311.8396 311.8396 45592.438 45592.438 -1583.9995 -1583.9995 24000 -58330.728 -58330.728 -58653.777 -58653.777 312.44082 312.44082 45560.945 45560.945 1302.105 1302.105 Loop time of 39.7854 on 1 procs for 1000 steps with 8000 atoms Performance: 2.172 ns/day, 11.052 hours/ns, 25.135 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.436 | 39.436 | 39.436 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050379 | 0.050379 | 0.050379 | 0.0 | 0.13 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.27167 | 0.27167 | 0.27167 | 0.0 | 0.68 Other | | 0.02782 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733422.0 ave 733422 max 733422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733422 Ave neighs/atom = 91.677750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.74334877248, Press = 3.91048963058458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58330.728 -58330.728 -58653.777 -58653.777 312.44082 312.44082 45560.945 45560.945 1302.105 1302.105 25000 -58331.144 -58331.144 -58654.203 -58654.203 312.45081 312.45081 45560.385 45560.385 1409.6959 1409.6959 Loop time of 39.938 on 1 procs for 1000 steps with 8000 atoms Performance: 2.163 ns/day, 11.094 hours/ns, 25.039 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.589 | 39.589 | 39.589 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049829 | 0.049829 | 0.049829 | 0.0 | 0.12 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.27147 | 0.27147 | 0.27147 | 0.0 | 0.68 Other | | 0.0278 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734612.0 ave 734612 max 734612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734612 Ave neighs/atom = 91.826500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.795935243052, Press = -3.01385743584091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58331.144 -58331.144 -58654.203 -58654.203 312.45081 312.45081 45560.385 45560.385 1409.6959 1409.6959 26000 -58324.71 -58324.71 -58651.619 -58651.619 316.17487 316.17487 45610.47 45610.47 -3355.2068 -3355.2068 Loop time of 39.2234 on 1 procs for 1000 steps with 8000 atoms Performance: 2.203 ns/day, 10.895 hours/ns, 25.495 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.876 | 38.876 | 38.876 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049624 | 0.049624 | 0.049624 | 0.0 | 0.13 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.26996 | 0.26996 | 0.26996 | 0.0 | 0.69 Other | | 0.02741 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734624.0 ave 734624 max 734624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734624 Ave neighs/atom = 91.828000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.851932454776, Press = 1.64441491645115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58324.71 -58324.71 -58651.619 -58651.619 316.17487 316.17487 45610.47 45610.47 -3355.2068 -3355.2068 27000 -58334.243 -58334.243 -58658.858 -58658.858 313.95586 313.95586 45551.683 45551.683 2044.204 2044.204 Loop time of 38.7751 on 1 procs for 1000 steps with 8000 atoms Performance: 2.228 ns/day, 10.771 hours/ns, 25.790 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.429 | 38.429 | 38.429 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049469 | 0.049469 | 0.049469 | 0.0 | 0.13 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.26892 | 0.26892 | 0.26892 | 0.0 | 0.69 Other | | 0.02736 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732768.0 ave 732768 max 732768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732768 Ave neighs/atom = 91.596000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.916494550623, Press = 1.5763716213055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58334.243 -58334.243 -58658.858 -58658.858 313.95586 313.95586 45551.683 45551.683 2044.204 2044.204 28000 -58333.611 -58333.611 -58652.053 -58652.053 307.98554 307.98554 45572.736 45572.736 -32.691742 -32.691742 Loop time of 40.2391 on 1 procs for 1000 steps with 8000 atoms Performance: 2.147 ns/day, 11.178 hours/ns, 24.851 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.888 | 39.888 | 39.888 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04994 | 0.04994 | 0.04994 | 0.0 | 0.12 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.27233 | 0.27233 | 0.27233 | 0.0 | 0.68 Other | | 0.02925 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735016.0 ave 735016 max 735016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735016 Ave neighs/atom = 91.877000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.952558076997, Press = -0.577691793307331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58333.611 -58333.611 -58652.053 -58652.053 307.98554 307.98554 45572.736 45572.736 -32.691742 -32.691742 29000 -58328.894 -58328.894 -58652.578 -58652.578 313.05555 313.05555 45579.41 45579.41 -613.78415 -613.78415 Loop time of 40.4991 on 1 procs for 1000 steps with 8000 atoms Performance: 2.133 ns/day, 11.250 hours/ns, 24.692 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.148 | 40.148 | 40.148 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050428 | 0.050428 | 0.050428 | 0.0 | 0.12 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.27263 | 0.27263 | 0.27263 | 0.0 | 0.67 Other | | 0.02795 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734258.0 ave 734258 max 734258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734258 Ave neighs/atom = 91.782250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.911160948463, Press = 0.656695363185398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58328.894 -58328.894 -58652.578 -58652.578 313.05555 313.05555 45579.41 45579.41 -613.78415 -613.78415 30000 -58338.975 -58338.975 -58658.521 -58658.521 309.0525 309.0525 45558.98 45558.98 1127.3211 1127.3211 Loop time of 42.1052 on 1 procs for 1000 steps with 8000 atoms Performance: 2.052 ns/day, 11.696 hours/ns, 23.750 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.747 | 41.747 | 41.747 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051128 | 0.051128 | 0.051128 | 0.0 | 0.12 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.27857 | 0.27857 | 0.27857 | 0.0 | 0.66 Other | | 0.02875 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734054.0 ave 734054 max 734054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734054 Ave neighs/atom = 91.756750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.870864557282, Press = 0.647976600151058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58338.975 -58338.975 -58658.521 -58658.521 309.0525 309.0525 45558.98 45558.98 1127.3211 1127.3211 31000 -58332.828 -58332.828 -58655.473 -58655.473 312.04994 312.04994 45585.633 45585.633 -1337.0915 -1337.0915 Loop time of 40.6854 on 1 procs for 1000 steps with 8000 atoms Performance: 2.124 ns/day, 11.302 hours/ns, 24.579 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.332 | 40.332 | 40.332 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050705 | 0.050705 | 0.050705 | 0.0 | 0.12 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.27486 | 0.27486 | 0.27486 | 0.0 | 0.68 Other | | 0.02818 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734792.0 ave 734792 max 734792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734792 Ave neighs/atom = 91.849000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.861904702858, Press = -1.26467709909773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58332.828 -58332.828 -58655.473 -58655.473 312.04994 312.04994 45585.633 45585.633 -1337.0915 -1337.0915 32000 -58326.882 -58326.882 -58654.857 -58654.857 317.20513 317.20513 45575.895 45575.895 -234.85317 -234.85317 Loop time of 40.9674 on 1 procs for 1000 steps with 8000 atoms Performance: 2.109 ns/day, 11.380 hours/ns, 24.410 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.614 | 40.614 | 40.614 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050475 | 0.050475 | 0.050475 | 0.0 | 0.12 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.27495 | 0.27495 | 0.27495 | 0.0 | 0.67 Other | | 0.02821 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733880.0 ave 733880 max 733880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733880 Ave neighs/atom = 91.735000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.884679159971, Press = 2.7527860457752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58326.882 -58326.882 -58654.857 -58654.857 317.20513 317.20513 45575.895 45575.895 -234.85317 -234.85317 33000 -58329.529 -58329.529 -58651.247 -58651.247 311.15322 311.15322 45548.723 45548.723 2512.5074 2512.5074 Loop time of 41.204 on 1 procs for 1000 steps with 8000 atoms Performance: 2.097 ns/day, 11.446 hours/ns, 24.270 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.847 | 40.847 | 40.847 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050916 | 0.050916 | 0.050916 | 0.0 | 0.12 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.27676 | 0.27676 | 0.27676 | 0.0 | 0.67 Other | | 0.02936 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733948.0 ave 733948 max 733948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733948 Ave neighs/atom = 91.743500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.917539605238, Press = -1.29613392456718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58329.529 -58329.529 -58651.247 -58651.247 311.15322 311.15322 45548.723 45548.723 2512.5074 2512.5074 34000 -58332.953 -58332.953 -58653.391 -58653.391 309.91561 309.91561 45605.124 45605.124 -3192.5077 -3192.5077 Loop time of 41.5646 on 1 procs for 1000 steps with 8000 atoms Performance: 2.079 ns/day, 11.546 hours/ns, 24.059 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.208 | 41.208 | 41.208 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051068 | 0.051068 | 0.051068 | 0.0 | 0.12 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.2774 | 0.2774 | 0.2774 | 0.0 | 0.67 Other | | 0.02845 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735298.0 ave 735298 max 735298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735298 Ave neighs/atom = 91.912250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.978069005055, Press = -0.527744153633344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58332.953 -58332.953 -58653.391 -58653.391 309.91561 309.91561 45605.124 45605.124 -3192.5077 -3192.5077 35000 -58328.3 -58328.3 -58655.208 -58655.208 316.17332 316.17332 45560.652 45560.652 1280.0289 1280.0289 Loop time of 39.6247 on 1 procs for 1000 steps with 8000 atoms Performance: 2.180 ns/day, 11.007 hours/ns, 25.237 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.275 | 39.275 | 39.275 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05003 | 0.05003 | 0.05003 | 0.0 | 0.13 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.27153 | 0.27153 | 0.27153 | 0.0 | 0.69 Other | | 0.02765 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732720.0 ave 732720 max 732720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732720 Ave neighs/atom = 91.590000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.997591397298, Press = 1.8662943486118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58328.3 -58328.3 -58655.208 -58655.208 316.17332 316.17332 45560.652 45560.652 1280.0289 1280.0289 36000 -58330.721 -58330.721 -58655.765 -58655.765 314.37079 314.37079 45569.518 45569.518 402.99085 402.99085 Loop time of 40.9695 on 1 procs for 1000 steps with 8000 atoms Performance: 2.109 ns/day, 11.380 hours/ns, 24.408 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.616 | 40.616 | 40.616 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050742 | 0.050742 | 0.050742 | 0.0 | 0.12 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.27497 | 0.27497 | 0.27497 | 0.0 | 0.67 Other | | 0.02812 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734686.0 ave 734686 max 734686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734686 Ave neighs/atom = 91.835750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.963065897264, Press = -0.90045736611179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58330.721 -58330.721 -58655.765 -58655.765 314.37079 314.37079 45569.518 45569.518 402.99085 402.99085 37000 -58340.435 -58340.435 -58657.557 -58657.557 306.70802 306.70802 45579.507 45579.507 -846.3022 -846.3022 Loop time of 40.6966 on 1 procs for 1000 steps with 8000 atoms Performance: 2.123 ns/day, 11.305 hours/ns, 24.572 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.343 | 40.343 | 40.343 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050688 | 0.050688 | 0.050688 | 0.0 | 0.12 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.27471 | 0.27471 | 0.27471 | 0.0 | 0.68 Other | | 0.02821 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734322.0 ave 734322 max 734322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734322 Ave neighs/atom = 91.790250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.949441373578, Press = 0.521688030581513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58340.435 -58340.435 -58657.557 -58657.557 306.70802 306.70802 45579.507 45579.507 -846.3022 -846.3022 38000 -58325.703 -58325.703 -58648.758 -58648.758 312.4467 312.4467 45565.908 45565.908 842.45347 842.45347 Loop time of 38.08 on 1 procs for 1000 steps with 8000 atoms Performance: 2.269 ns/day, 10.578 hours/ns, 26.260 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.74 | 37.74 | 37.74 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048176 | 0.048176 | 0.048176 | 0.0 | 0.13 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.26528 | 0.26528 | 0.26528 | 0.0 | 0.70 Other | | 0.02675 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733850.0 ave 733850 max 733850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733850 Ave neighs/atom = 91.731250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.921065890171, Press = 0.264793607187423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58325.703 -58325.703 -58648.758 -58648.758 312.4467 312.4467 45565.908 45565.908 842.45347 842.45347 39000 -58329.043 -58329.043 -58654.671 -58654.671 314.9359 314.9359 45582.899 45582.899 -990.7526 -990.7526 Loop time of 37.2925 on 1 procs for 1000 steps with 8000 atoms Performance: 2.317 ns/day, 10.359 hours/ns, 26.815 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.956 | 36.956 | 36.956 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047369 | 0.047369 | 0.047369 | 0.0 | 0.13 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.26253 | 0.26253 | 0.26253 | 0.0 | 0.70 Other | | 0.02626 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734636.0 ave 734636 max 734636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734636 Ave neighs/atom = 91.829500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.938105248192, Press = -1.34269449038622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58329.043 -58329.043 -58654.671 -58654.671 314.9359 314.9359 45582.899 45582.899 -990.7526 -990.7526 40000 -58333.392 -58333.392 -58655.873 -58655.873 311.89256 311.89256 45588.614 45588.614 -1523.4633 -1523.4633 Loop time of 39.0691 on 1 procs for 1000 steps with 8000 atoms Performance: 2.211 ns/day, 10.853 hours/ns, 25.596 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.725 | 38.725 | 38.725 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048846 | 0.048846 | 0.048846 | 0.0 | 0.13 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.26828 | 0.26828 | 0.26828 | 0.0 | 0.69 Other | | 0.02705 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733832.0 ave 733832 max 733832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733832 Ave neighs/atom = 91.729000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.982861818918, Press = 2.56898724992708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58333.392 -58333.392 -58655.873 -58655.873 311.89256 311.89256 45588.614 45588.614 -1523.4633 -1523.4633 41000 -58331.625 -58331.625 -58656.882 -58656.882 314.57627 314.57627 45537.838 45537.838 3442.8278 3442.8278 Loop time of 39.7186 on 1 procs for 1000 steps with 8000 atoms Performance: 2.175 ns/day, 11.033 hours/ns, 25.177 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.372 | 39.372 | 39.372 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049015 | 0.049015 | 0.049015 | 0.0 | 0.12 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.27059 | 0.27059 | 0.27059 | 0.0 | 0.68 Other | | 0.02735 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733674.0 ave 733674 max 733674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733674 Ave neighs/atom = 91.709250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.01155727038, Press = -0.482429012432663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58331.625 -58331.625 -58656.882 -58656.882 314.57627 314.57627 45537.838 45537.838 3442.8278 3442.8278 42000 -58336.703 -58336.703 -58656.712 -58656.712 309.50036 309.50036 45592.355 45592.355 -2097.8903 -2097.8903 Loop time of 38.0411 on 1 procs for 1000 steps with 8000 atoms Performance: 2.271 ns/day, 10.567 hours/ns, 26.287 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.701 | 37.701 | 37.701 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04802 | 0.04802 | 0.04802 | 0.0 | 0.13 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.26531 | 0.26531 | 0.26531 | 0.0 | 0.70 Other | | 0.02667 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735528.0 ave 735528 max 735528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735528 Ave neighs/atom = 91.941000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.016472233743, Press = -0.641498303528565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58336.703 -58336.703 -58656.712 -58656.712 309.50036 309.50036 45592.355 45592.355 -2097.8903 -2097.8903 43000 -58328.261 -58328.261 -58652.899 -58652.899 313.97764 313.97764 45573.151 45573.151 246.17155 246.17155 Loop time of 38.5614 on 1 procs for 1000 steps with 8000 atoms Performance: 2.241 ns/day, 10.712 hours/ns, 25.933 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.218 | 38.218 | 38.218 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048509 | 0.048509 | 0.048509 | 0.0 | 0.13 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.26766 | 0.26766 | 0.26766 | 0.0 | 0.69 Other | | 0.02696 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733402.0 ave 733402 max 733402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733402 Ave neighs/atom = 91.675250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.989629756159, Press = 0.905627811760946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58328.261 -58328.261 -58652.899 -58652.899 313.97764 313.97764 45573.151 45573.151 246.17155 246.17155 44000 -58341.579 -58341.579 -58661.383 -58661.383 309.30257 309.30257 45563.934 45563.934 675.57931 675.57931 Loop time of 38.5978 on 1 procs for 1000 steps with 8000 atoms Performance: 2.238 ns/day, 10.722 hours/ns, 25.908 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.255 | 38.255 | 38.255 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048378 | 0.048378 | 0.048378 | 0.0 | 0.13 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.26743 | 0.26743 | 0.26743 | 0.0 | 0.69 Other | | 0.02697 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734242.0 ave 734242 max 734242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734242 Ave neighs/atom = 91.780250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 45573.2479058283 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0