# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.61492508649826*${_u_distance} variable latticeconst_converted equal 3.61492508649826*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61492508649826 Lattice spacing in x,y,z = 3.61493 3.61493 3.61493 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.1493 36.1493 36.1493) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000486135 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47238.6964763732 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47238.6964763732/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47238.6964763732/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47238.6964763732/(1*1*${_u_distance}) variable V0_metal equal 47238.6964763732/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47238.6964763732*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47238.6964763732 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14030.017 -14030.017 -14160.873 -14160.873 253.15 253.15 47238.696 47238.696 2958.761 2958.761 1000 -13889.199 -13889.199 -14022.625 -14022.625 258.12127 258.12127 47725.956 47725.956 2721.9752 2721.9752 Loop time of 24.5278 on 1 procs for 1000 steps with 4000 atoms Performance: 3.523 ns/day, 6.813 hours/ns, 40.770 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.014 | 24.014 | 24.014 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13268 | 0.13268 | 0.13268 | 0.0 | 0.54 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33979 | 0.33979 | 0.33979 | 0.0 | 1.39 Other | | 0.04131 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13889.199 -13889.199 -14022.625 -14022.625 258.12127 258.12127 47725.956 47725.956 2721.9752 2721.9752 2000 -13900.416 -13900.416 -14029.014 -14029.014 248.78083 248.78083 47775.604 47775.604 387.20714 387.20714 Loop time of 26.8347 on 1 procs for 1000 steps with 4000 atoms Performance: 3.220 ns/day, 7.454 hours/ns, 37.265 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.229 | 26.229 | 26.229 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15354 | 0.15354 | 0.15354 | 0.0 | 0.57 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.41076 | 0.41076 | 0.41076 | 0.0 | 1.53 Other | | 0.04148 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585390 ave 585390 max 585390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585390 Ave neighs/atom = 146.347 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13900.416 -13900.416 -14029.014 -14029.014 248.78083 248.78083 47775.604 47775.604 387.20714 387.20714 3000 -13893.721 -13893.721 -14021.705 -14021.705 247.59384 247.59384 47767.782 47767.782 1426.74 1426.74 Loop time of 26.6864 on 1 procs for 1000 steps with 4000 atoms Performance: 3.238 ns/day, 7.413 hours/ns, 37.472 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.869 | 25.869 | 25.869 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17383 | 0.17383 | 0.17383 | 0.0 | 0.65 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.54156 | 0.54156 | 0.54156 | 0.0 | 2.03 Other | | 0.1016 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584256 ave 584256 max 584256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584256 Ave neighs/atom = 146.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13893.721 -13893.721 -14021.705 -14021.705 247.59384 247.59384 47767.782 47767.782 1426.74 1426.74 4000 -13900.3 -13900.3 -14028.748 -14028.748 248.49157 248.49157 47771.026 47771.026 600.82496 600.82496 Loop time of 26.4828 on 1 procs for 1000 steps with 4000 atoms Performance: 3.262 ns/day, 7.356 hours/ns, 37.760 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.026 | 26.026 | 26.026 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11366 | 0.11366 | 0.11366 | 0.0 | 0.43 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.32178 | 0.32178 | 0.32178 | 0.0 | 1.22 Other | | 0.02138 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585522 ave 585522 max 585522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585522 Ave neighs/atom = 146.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13900.3 -13900.3 -14028.748 -14028.748 248.49157 248.49157 47771.026 47771.026 600.82496 600.82496 5000 -13893.909 -13893.909 -14024.48 -14024.48 252.59815 252.59815 47784.517 47784.517 714.29102 714.29102 Loop time of 27.2305 on 1 procs for 1000 steps with 4000 atoms Performance: 3.173 ns/day, 7.564 hours/ns, 36.723 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.548 | 26.548 | 26.548 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09595 | 0.09595 | 0.09595 | 0.0 | 0.35 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.43772 | 0.43772 | 0.43772 | 0.0 | 1.61 Other | | 0.1487 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583812 ave 583812 max 583812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583812 Ave neighs/atom = 145.953 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.880783436029, Press = -436.872611455694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13893.909 -13893.909 -14024.48 -14024.48 252.59815 252.59815 47784.517 47784.517 714.29102 714.29102 6000 -13898.712 -13898.712 -14030.072 -14030.072 254.12511 254.12511 47768.164 47768.164 608.15589 608.15589 Loop time of 24.7149 on 1 procs for 1000 steps with 4000 atoms Performance: 3.496 ns/day, 6.865 hours/ns, 40.461 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.215 | 24.215 | 24.215 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093084 | 0.093084 | 0.093084 | 0.0 | 0.38 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.36558 | 0.36558 | 0.36558 | 0.0 | 1.48 Other | | 0.04136 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584514 ave 584514 max 584514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584514 Ave neighs/atom = 146.129 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.010788000876, Press = -40.2869853890115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13898.712 -13898.712 -14030.072 -14030.072 254.12511 254.12511 47768.164 47768.164 608.15589 608.15589 7000 -13895.759 -13895.759 -14028.281 -14028.281 256.37189 256.37189 47755.275 47755.275 1263.6482 1263.6482 Loop time of 27.9675 on 1 procs for 1000 steps with 4000 atoms Performance: 3.089 ns/day, 7.769 hours/ns, 35.756 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.405 | 27.405 | 27.405 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074914 | 0.074914 | 0.074914 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40556 | 0.40556 | 0.40556 | 0.0 | 1.45 Other | | 0.08162 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584238 ave 584238 max 584238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584238 Ave neighs/atom = 146.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.359120714798, Press = -29.7390791794279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13895.759 -13895.759 -14028.281 -14028.281 256.37189 256.37189 47755.275 47755.275 1263.6482 1263.6482 8000 -13896.713 -13896.713 -14029.443 -14029.443 256.77416 256.77416 47745.133 47745.133 1418.61 1418.61 Loop time of 26.2768 on 1 procs for 1000 steps with 4000 atoms Performance: 3.288 ns/day, 7.299 hours/ns, 38.056 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.895 | 25.895 | 25.895 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073652 | 0.073652 | 0.073652 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28656 | 0.28656 | 0.28656 | 0.0 | 1.09 Other | | 0.02138 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584064 ave 584064 max 584064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584064 Ave neighs/atom = 146.016 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.975654777012, Press = -19.3857375414512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13896.713 -13896.713 -14029.443 -14029.443 256.77416 256.77416 47745.133 47745.133 1418.61 1418.61 9000 -13899.002 -13899.002 -14028.061 -14028.061 249.67236 249.67236 47776.813 47776.813 529.87631 529.87631 Loop time of 26.0895 on 1 procs for 1000 steps with 4000 atoms Performance: 3.312 ns/day, 7.247 hours/ns, 38.330 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.556 | 25.556 | 25.556 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13474 | 0.13474 | 0.13474 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33716 | 0.33716 | 0.33716 | 0.0 | 1.29 Other | | 0.06148 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584462 ave 584462 max 584462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584462 Ave neighs/atom = 146.115 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.731292704149, Press = -16.7180191476348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13899.002 -13899.002 -14028.061 -14028.061 249.67236 249.67236 47776.813 47776.813 529.87631 529.87631 10000 -13896.148 -13896.148 -14029.022 -14029.022 257.05366 257.05366 47780.165 47780.165 384.07086 384.07086 Loop time of 24.3426 on 1 procs for 1000 steps with 4000 atoms Performance: 3.549 ns/day, 6.762 hours/ns, 41.080 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.893 | 23.893 | 23.893 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053092 | 0.053092 | 0.053092 | 0.0 | 0.22 Output | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.00 Modify | 0.33497 | 0.33497 | 0.33497 | 0.0 | 1.38 Other | | 0.06111 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584086 ave 584086 max 584086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584086 Ave neighs/atom = 146.022 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.518789375959, Press = -11.9827050360224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13896.148 -13896.148 -14029.022 -14029.022 257.05366 257.05366 47780.165 47780.165 384.07086 384.07086 11000 -13900.501 -13900.501 -14030.035 -14030.035 250.59272 250.59272 47774.947 47774.947 403.19186 403.19186 Loop time of 23.298 on 1 procs for 1000 steps with 4000 atoms Performance: 3.708 ns/day, 6.472 hours/ns, 42.922 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.897 | 22.897 | 22.897 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093338 | 0.093338 | 0.093338 | 0.0 | 0.40 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.28629 | 0.28629 | 0.28629 | 0.0 | 1.23 Other | | 0.02115 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583728 ave 583728 max 583728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583728 Ave neighs/atom = 145.932 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.485861563323, Press = -4.9901788431636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13900.501 -13900.501 -14030.035 -14030.035 250.59272 250.59272 47774.947 47774.947 403.19186 403.19186 12000 -13896.157 -13896.157 -14027.571 -14027.571 254.23012 254.23012 47799.542 47799.542 -57.52681 -57.52681 Loop time of 23.4674 on 1 procs for 1000 steps with 4000 atoms Performance: 3.682 ns/day, 6.519 hours/ns, 42.612 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.996 | 22.996 | 22.996 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15411 | 0.15411 | 0.15411 | 0.0 | 0.66 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29614 | 0.29614 | 0.29614 | 0.0 | 1.26 Other | | 0.02157 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583424 ave 583424 max 583424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583424 Ave neighs/atom = 145.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.607150369969, Press = -4.9706800893242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13896.157 -13896.157 -14027.571 -14027.571 254.23012 254.23012 47799.542 47799.542 -57.52681 -57.52681 13000 -13902.226 -13902.226 -14029.718 -14029.718 246.64156 246.64156 47786.741 47786.741 -23.886531 -23.886531 Loop time of 23.6777 on 1 procs for 1000 steps with 4000 atoms Performance: 3.649 ns/day, 6.577 hours/ns, 42.234 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.277 | 23.277 | 23.277 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11361 | 0.11361 | 0.11361 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26574 | 0.26574 | 0.26574 | 0.0 | 1.12 Other | | 0.02138 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583526 ave 583526 max 583526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583526 Ave neighs/atom = 145.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.593472056778, Press = -2.45013071644232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13902.226 -13902.226 -14029.718 -14029.718 246.64156 246.64156 47786.741 47786.741 -23.886531 -23.886531 14000 -13895.692 -13895.692 -14026.78 -14026.78 253.59971 253.59971 47807.916 47807.916 -223.81992 -223.81992 Loop time of 23.4801 on 1 procs for 1000 steps with 4000 atoms Performance: 3.680 ns/day, 6.522 hours/ns, 42.589 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.948 | 22.948 | 22.948 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073784 | 0.073784 | 0.073784 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39637 | 0.39637 | 0.39637 | 0.0 | 1.69 Other | | 0.06172 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583916 ave 583916 max 583916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583916 Ave neighs/atom = 145.979 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.57650698793, Press = -0.908631606237849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13895.692 -13895.692 -14026.78 -14026.78 253.59971 253.59971 47807.916 47807.916 -223.81992 -223.81992 15000 -13895.99 -13895.99 -14025.322 -14025.322 250.2013 250.2013 47792.129 47792.129 365.40874 365.40874 Loop time of 23.4601 on 1 procs for 1000 steps with 4000 atoms Performance: 3.683 ns/day, 6.517 hours/ns, 42.626 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.889 | 22.889 | 22.889 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15404 | 0.15404 | 0.15404 | 0.0 | 0.66 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39542 | 0.39542 | 0.39542 | 0.0 | 1.69 Other | | 0.02153 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584184 ave 584184 max 584184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584184 Ave neighs/atom = 146.046 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.487908036259, Press = -1.11465526323666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13895.99 -13895.99 -14025.322 -14025.322 250.2013 250.2013 47792.129 47792.129 365.40874 365.40874 16000 -13896.697 -13896.697 -14028.904 -14028.904 255.76333 255.76333 47777.582 47777.582 462.95313 462.95313 Loop time of 22.7126 on 1 procs for 1000 steps with 4000 atoms Performance: 3.804 ns/day, 6.309 hours/ns, 44.028 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.27 | 22.27 | 22.27 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073685 | 0.073685 | 0.073685 | 0.0 | 0.32 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34756 | 0.34756 | 0.34756 | 0.0 | 1.53 Other | | 0.02158 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584354 ave 584354 max 584354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584354 Ave neighs/atom = 146.089 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.590815829929, Press = 0.500614966878779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13896.697 -13896.697 -14028.904 -14028.904 255.76333 255.76333 47777.582 47777.582 462.95313 462.95313 17000 -13897.447 -13897.447 -14027.661 -14027.661 251.90826 251.90826 47756.911 47756.911 1190.4992 1190.4992 Loop time of 22.2373 on 1 procs for 1000 steps with 4000 atoms Performance: 3.885 ns/day, 6.177 hours/ns, 44.969 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.781 | 21.781 | 21.781 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10789 | 0.10789 | 0.10789 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32699 | 0.32699 | 0.32699 | 0.0 | 1.47 Other | | 0.0214 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584526 ave 584526 max 584526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584526 Ave neighs/atom = 146.131 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.673357670017, Press = 1.18383013641376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13897.447 -13897.447 -14027.661 -14027.661 251.90826 251.90826 47756.911 47756.911 1190.4992 1190.4992 18000 -13897.351 -13897.351 -14028.356 -14028.356 253.43863 253.43863 47768.176 47768.176 752.72274 752.72274 Loop time of 25.373 on 1 procs for 1000 steps with 4000 atoms Performance: 3.405 ns/day, 7.048 hours/ns, 39.412 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.71 | 24.71 | 24.71 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1335 | 0.1335 | 0.1335 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48842 | 0.48842 | 0.48842 | 0.0 | 1.92 Other | | 0.04131 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584798 ave 584798 max 584798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584798 Ave neighs/atom = 146.2 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.665710306185, Press = 0.50635419775333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13897.351 -13897.351 -14028.356 -14028.356 253.43863 253.43863 47768.176 47768.176 752.72274 752.72274 19000 -13898.017 -13898.017 -14027.208 -14027.208 249.92939 249.92939 47782.086 47782.086 439.20893 439.20893 Loop time of 26.6299 on 1 procs for 1000 steps with 4000 atoms Performance: 3.244 ns/day, 7.397 hours/ns, 37.552 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.956 | 25.956 | 25.956 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21396 | 0.21396 | 0.21396 | 0.0 | 0.80 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40889 | 0.40889 | 0.40889 | 0.0 | 1.54 Other | | 0.0514 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584882 ave 584882 max 584882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584882 Ave neighs/atom = 146.22 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.617015091444, Press = -0.14767889092223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13898.017 -13898.017 -14027.208 -14027.208 249.92939 249.92939 47782.086 47782.086 439.20893 439.20893 20000 -13895.952 -13895.952 -14030.035 -14030.035 259.39237 259.39237 47809.804 47809.804 -571.21215 -571.21215 Loop time of 25.5377 on 1 procs for 1000 steps with 4000 atoms Performance: 3.383 ns/day, 7.094 hours/ns, 39.158 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.004 | 25.004 | 25.004 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18333 | 0.18333 | 0.18333 | 0.0 | 0.72 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26904 | 0.26904 | 0.26904 | 0.0 | 1.05 Other | | 0.08163 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584558 ave 584558 max 584558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584558 Ave neighs/atom = 146.139 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.631444305861, Press = -1.33657982858347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13895.952 -13895.952 -14030.035 -14030.035 259.39237 259.39237 47809.804 47809.804 -571.21215 -571.21215 21000 -13897.299 -13897.299 -14028.388 -14028.388 253.59904 253.59904 47799.017 47799.017 -131.74309 -131.74309 Loop time of 25.5172 on 1 procs for 1000 steps with 4000 atoms Performance: 3.386 ns/day, 7.088 hours/ns, 39.189 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.024 | 25.024 | 25.024 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14361 | 0.14361 | 0.14361 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32769 | 0.32769 | 0.32769 | 0.0 | 1.28 Other | | 0.02136 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583398 ave 583398 max 583398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583398 Ave neighs/atom = 145.85 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.696637154264, Press = -1.24032597886689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13897.299 -13897.299 -14028.388 -14028.388 253.59904 253.59904 47799.017 47799.017 -131.74309 -131.74309 22000 -13895.799 -13895.799 -14028.543 -14028.543 256.80292 256.80292 47816.689 47816.689 -622.2354 -622.2354 Loop time of 26.2624 on 1 procs for 1000 steps with 4000 atoms Performance: 3.290 ns/day, 7.295 hours/ns, 38.077 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.759 | 25.759 | 25.759 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11343 | 0.11343 | 0.11343 | 0.0 | 0.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3688 | 0.3688 | 0.3688 | 0.0 | 1.40 Other | | 0.02154 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583738 ave 583738 max 583738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583738 Ave neighs/atom = 145.935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.707824279343, Press = -1.11416355415287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13895.799 -13895.799 -14028.543 -14028.543 256.80292 256.80292 47816.689 47816.689 -622.2354 -622.2354 23000 -13898.224 -13898.224 -14027.324 -14027.324 249.75123 249.75123 47824.597 47824.597 -782.54152 -782.54152 Loop time of 24.3934 on 1 procs for 1000 steps with 4000 atoms Performance: 3.542 ns/day, 6.776 hours/ns, 40.995 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.951 | 23.951 | 23.951 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1331 | 0.1331 | 0.1331 | 0.0 | 0.55 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.24763 | 0.24763 | 0.24763 | 0.0 | 1.02 Other | | 0.06153 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583444 ave 583444 max 583444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583444 Ave neighs/atom = 145.861 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.725869017603, Press = -0.551153943439773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13898.224 -13898.224 -14027.324 -14027.324 249.75123 249.75123 47824.597 47824.597 -782.54152 -782.54152 24000 -13897.548 -13897.548 -14027.574 -14027.574 251.54581 251.54581 47831.686 47831.686 -1067.2406 -1067.2406 Loop time of 24.9882 on 1 procs for 1000 steps with 4000 atoms Performance: 3.458 ns/day, 6.941 hours/ns, 40.019 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.473 | 24.473 | 24.473 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13343 | 0.13343 | 0.13343 | 0.0 | 0.53 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36061 | 0.36061 | 0.36061 | 0.0 | 1.44 Other | | 0.02158 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582884 ave 582884 max 582884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582884 Ave neighs/atom = 145.721 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.77323899968, Press = -0.839892841471343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13897.548 -13897.548 -14027.574 -14027.574 251.54581 251.54581 47831.686 47831.686 -1067.2406 -1067.2406 25000 -13893.374 -13893.374 -14026.228 -14026.228 257.01555 257.01555 47846.954 47846.954 -1281.9877 -1281.9877 Loop time of 27.5982 on 1 procs for 1000 steps with 4000 atoms Performance: 3.131 ns/day, 7.666 hours/ns, 36.234 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.049 | 27.049 | 27.049 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13287 | 0.13287 | 0.13287 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37475 | 0.37475 | 0.37475 | 0.0 | 1.36 Other | | 0.04134 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583548 ave 583548 max 583548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583548 Ave neighs/atom = 145.887 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.872847613389, Press = -1.67596596306918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13893.374 -13893.374 -14026.228 -14026.228 257.01555 257.01555 47846.954 47846.954 -1281.9877 -1281.9877 26000 -13896.317 -13896.317 -14028.448 -14028.448 255.61668 255.61668 47837.614 47837.614 -1246.4936 -1246.4936 Loop time of 29.8333 on 1 procs for 1000 steps with 4000 atoms Performance: 2.896 ns/day, 8.287 hours/ns, 33.520 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.25 | 29.25 | 29.25 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19322 | 0.19322 | 0.19322 | 0.0 | 0.65 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36894 | 0.36894 | 0.36894 | 0.0 | 1.24 Other | | 0.02155 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582772 ave 582772 max 582772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582772 Ave neighs/atom = 145.693 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.913404027072, Press = -2.02390513994879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13896.317 -13896.317 -14028.448 -14028.448 255.61668 255.61668 47837.614 47837.614 -1246.4936 -1246.4936 27000 -13902.761 -13902.761 -14028.825 -14028.825 243.87864 243.87864 47843.624 47843.624 -1615.7271 -1615.7271 Loop time of 30.3085 on 1 procs for 1000 steps with 4000 atoms Performance: 2.851 ns/day, 8.419 hours/ns, 32.994 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.678 | 29.678 | 29.678 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093362 | 0.093362 | 0.093362 | 0.0 | 0.31 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.47577 | 0.47577 | 0.47577 | 0.0 | 1.57 Other | | 0.06159 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582750 ave 582750 max 582750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582750 Ave neighs/atom = 145.688 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.8882380322, Press = -1.49488139589963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13902.761 -13902.761 -14028.825 -14028.825 243.87864 243.87864 47843.624 47843.624 -1615.7271 -1615.7271 28000 -13897.736 -13897.736 -14027.188 -14027.188 250.43443 250.43443 47857.694 47857.694 -1755.9853 -1755.9853 Loop time of 28.5676 on 1 procs for 1000 steps with 4000 atoms Performance: 3.024 ns/day, 7.935 hours/ns, 35.005 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.931 | 27.931 | 27.931 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093279 | 0.093279 | 0.093279 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.52144 | 0.52144 | 0.52144 | 0.0 | 1.83 Other | | 0.02162 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582858 ave 582858 max 582858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582858 Ave neighs/atom = 145.714 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.887312182135, Press = -1.2422706451788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13897.736 -13897.736 -14027.188 -14027.188 250.43443 250.43443 47857.694 47857.694 -1755.9853 -1755.9853 29000 -13901.241 -13901.241 -14029.855 -14029.855 248.81189 248.81189 47840.037 47840.037 -1529.4005 -1529.4005 Loop time of 29.7418 on 1 procs for 1000 steps with 4000 atoms Performance: 2.905 ns/day, 8.262 hours/ns, 33.623 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.199 | 29.199 | 29.199 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15338 | 0.15338 | 0.15338 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3681 | 0.3681 | 0.3681 | 0.0 | 1.24 Other | | 0.02137 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583018 ave 583018 max 583018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583018 Ave neighs/atom = 145.755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.885121829483, Press = -1.57158331742792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13901.241 -13901.241 -14029.855 -14029.855 248.81189 248.81189 47840.037 47840.037 -1529.4005 -1529.4005 30000 -13896.202 -13896.202 -14028.625 -14028.625 256.18118 256.18118 47850.63 47850.63 -1663.7787 -1663.7787 Loop time of 28.0429 on 1 procs for 1000 steps with 4000 atoms Performance: 3.081 ns/day, 7.790 hours/ns, 35.660 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.48 | 27.48 | 27.48 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072993 | 0.072993 | 0.072993 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4486 | 0.4486 | 0.4486 | 0.0 | 1.60 Other | | 0.04135 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582526 ave 582526 max 582526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582526 Ave neighs/atom = 145.631 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.851707400155, Press = -0.716274561551555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13896.202 -13896.202 -14028.625 -14028.625 256.18118 256.18118 47850.63 47850.63 -1663.7787 -1663.7787 31000 -13902.431 -13902.431 -14029.578 -14029.578 245.97457 245.97457 47810.5 47810.5 -692.18294 -692.18294 Loop time of 26.5383 on 1 procs for 1000 steps with 4000 atoms Performance: 3.256 ns/day, 7.372 hours/ns, 37.681 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.076 | 26.076 | 26.076 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17342 | 0.17342 | 0.17342 | 0.0 | 0.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24752 | 0.24752 | 0.24752 | 0.0 | 0.93 Other | | 0.04122 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582650 ave 582650 max 582650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582650 Ave neighs/atom = 145.662 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.819932996144, Press = -1.23864557846727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13902.431 -13902.431 -14029.578 -14029.578 245.97457 245.97457 47810.5 47810.5 -692.18294 -692.18294 32000 -13894.174 -13894.174 -14024.894 -14024.894 252.88795 252.88795 47822.005 47822.005 -477.47942 -477.47942 Loop time of 28.593 on 1 procs for 1000 steps with 4000 atoms Performance: 3.022 ns/day, 7.942 hours/ns, 34.974 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.129 | 28.129 | 28.129 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093427 | 0.093427 | 0.093427 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30902 | 0.30902 | 0.30902 | 0.0 | 1.08 Other | | 0.06149 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583488 ave 583488 max 583488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583488 Ave neighs/atom = 145.872 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.808224178912, Press = -0.862987069591286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13894.174 -13894.174 -14024.894 -14024.894 252.88795 252.88795 47822.005 47822.005 -477.47942 -477.47942 33000 -13897.809 -13897.809 -14026.942 -14026.942 249.81682 249.81682 47819.55 47819.55 -600.53107 -600.53107 Loop time of 28.1484 on 1 procs for 1000 steps with 4000 atoms Performance: 3.069 ns/day, 7.819 hours/ns, 35.526 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.504 | 27.504 | 27.504 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13318 | 0.13318 | 0.13318 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48954 | 0.48954 | 0.48954 | 0.0 | 1.74 Other | | 0.02143 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584262 ave 584262 max 584262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584262 Ave neighs/atom = 146.065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.87103048765, Press = -0.0962202405521833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13897.809 -13897.809 -14026.942 -14026.942 249.81682 249.81682 47819.55 47819.55 -600.53107 -600.53107 34000 -13894.619 -13894.619 -14026.954 -14026.954 256.01106 256.01106 47824.627 47824.627 -720.06889 -720.06889 Loop time of 27.7505 on 1 procs for 1000 steps with 4000 atoms Performance: 3.113 ns/day, 7.708 hours/ns, 36.035 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.201 | 27.201 | 27.201 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092813 | 0.092813 | 0.092813 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41508 | 0.41508 | 0.41508 | 0.0 | 1.50 Other | | 0.04139 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583810 ave 583810 max 583810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583810 Ave neighs/atom = 145.952 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.902798475036, Press = 0.0534346750265568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13894.619 -13894.619 -14026.954 -14026.954 256.01106 256.01106 47824.627 47824.627 -720.06889 -720.06889 35000 -13899.845 -13899.845 -14028.635 -14028.635 249.15321 249.15321 47804.496 47804.496 -361.10866 -361.10866 Loop time of 27.0779 on 1 procs for 1000 steps with 4000 atoms Performance: 3.191 ns/day, 7.522 hours/ns, 36.931 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.515 | 26.515 | 26.515 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11345 | 0.11345 | 0.11345 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42837 | 0.42837 | 0.42837 | 0.0 | 1.58 Other | | 0.02142 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583286 ave 583286 max 583286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583286 Ave neighs/atom = 145.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.855794139184, Press = 0.504340944761524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13899.845 -13899.845 -14028.635 -14028.635 249.15321 249.15321 47804.496 47804.496 -361.10866 -361.10866 36000 -13897.016 -13897.016 -14027.701 -14027.701 252.81995 252.81995 47807.562 47807.562 -319.43372 -319.43372 Loop time of 26.0048 on 1 procs for 1000 steps with 4000 atoms Performance: 3.322 ns/day, 7.224 hours/ns, 38.454 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.312 | 25.312 | 25.312 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2127 | 0.2127 | 0.2127 | 0.0 | 0.82 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41887 | 0.41887 | 0.41887 | 0.0 | 1.61 Other | | 0.06153 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583546 ave 583546 max 583546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583546 Ave neighs/atom = 145.887 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.847312705216, Press = 0.948867143444984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13897.016 -13897.016 -14027.701 -14027.701 252.81995 252.81995 47807.562 47807.562 -319.43372 -319.43372 37000 -13894.672 -13894.672 -14028.233 -14028.233 258.38393 258.38393 47811.62 47811.62 -439.93755 -439.93755 Loop time of 24.4593 on 1 procs for 1000 steps with 4000 atoms Performance: 3.532 ns/day, 6.794 hours/ns, 40.884 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.937 | 23.937 | 23.937 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13309 | 0.13309 | 0.13309 | 0.0 | 0.54 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36811 | 0.36811 | 0.36811 | 0.0 | 1.50 Other | | 0.02138 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583626 ave 583626 max 583626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583626 Ave neighs/atom = 145.906 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.858871667147, Press = 0.0847052508182713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13894.672 -13894.672 -14028.233 -14028.233 258.38393 258.38393 47811.62 47811.62 -439.93755 -439.93755 38000 -13897.635 -13897.635 -14026.576 -14026.576 249.44507 249.44507 47794.968 47794.968 109.34968 109.34968 Loop time of 23.7278 on 1 procs for 1000 steps with 4000 atoms Performance: 3.641 ns/day, 6.591 hours/ns, 42.145 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.385 | 23.385 | 23.385 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053377 | 0.053377 | 0.053377 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26784 | 0.26784 | 0.26784 | 0.0 | 1.13 Other | | 0.02161 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583860 ave 583860 max 583860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583860 Ave neighs/atom = 145.965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.879528518838, Press = -0.233553303934883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13897.635 -13897.635 -14026.576 -14026.576 249.44507 249.44507 47794.968 47794.968 109.34968 109.34968 39000 -13898.797 -13898.797 -14029.036 -14029.036 251.95593 251.95593 47789.037 47789.037 121.61869 121.61869 Loop time of 23.9457 on 1 procs for 1000 steps with 4000 atoms Performance: 3.608 ns/day, 6.652 hours/ns, 41.761 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.443 | 23.443 | 23.443 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072991 | 0.072991 | 0.072991 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40812 | 0.40812 | 0.40812 | 0.0 | 1.70 Other | | 0.02125 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584176 ave 584176 max 584176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584176 Ave neighs/atom = 146.044 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.938976295172, Press = -0.20486686296912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13898.797 -13898.797 -14029.036 -14029.036 251.95593 251.95593 47789.037 47789.037 121.61869 121.61869 40000 -13895.297 -13895.297 -14026.388 -14026.388 253.6052 253.6052 47803.574 47803.574 -74.788858 -74.788858 Loop time of 23.4443 on 1 procs for 1000 steps with 4000 atoms Performance: 3.685 ns/day, 6.512 hours/ns, 42.654 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.01 | 23.01 | 23.01 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16559 | 0.16559 | 0.16559 | 0.0 | 0.71 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24756 | 0.24756 | 0.24756 | 0.0 | 1.06 Other | | 0.02118 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583420 ave 583420 max 583420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583420 Ave neighs/atom = 145.855 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.943866794169, Press = -0.359875655469853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13895.297 -13895.297 -14026.388 -14026.388 253.6052 253.6052 47803.574 47803.574 -74.788858 -74.788858 41000 -13897.243 -13897.243 -14027.286 -14027.286 251.57843 251.57843 47807.858 47807.858 -277.15693 -277.15693 Loop time of 25.5452 on 1 procs for 1000 steps with 4000 atoms Performance: 3.382 ns/day, 7.096 hours/ns, 39.146 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.088 | 25.088 | 25.088 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086998 | 0.086998 | 0.086998 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34936 | 0.34936 | 0.34936 | 0.0 | 1.37 Other | | 0.02117 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584050 ave 584050 max 584050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584050 Ave neighs/atom = 146.012 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.945896235036, Press = 0.189472912295199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13897.243 -13897.243 -14027.286 -14027.286 251.57843 251.57843 47807.858 47807.858 -277.15693 -277.15693 42000 -13898.795 -13898.795 -14027.767 -14027.767 249.50513 249.50513 47809.167 47809.167 -410.20158 -410.20158 Loop time of 24.808 on 1 procs for 1000 steps with 4000 atoms Performance: 3.483 ns/day, 6.891 hours/ns, 40.310 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.137 | 24.137 | 24.137 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20127 | 0.20127 | 0.20127 | 0.0 | 0.81 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42806 | 0.42806 | 0.42806 | 0.0 | 1.73 Other | | 0.04149 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583792 ave 583792 max 583792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583792 Ave neighs/atom = 145.948 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.959387708166, Press = -0.254362212825535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13898.795 -13898.795 -14027.767 -14027.767 249.50513 249.50513 47809.167 47809.167 -410.20158 -410.20158 43000 -13896.615 -13896.615 -14028.316 -14028.316 254.78405 254.78405 47809.835 47809.835 -442.50058 -442.50058 Loop time of 25.218 on 1 procs for 1000 steps with 4000 atoms Performance: 3.426 ns/day, 7.005 hours/ns, 39.654 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.594 | 24.594 | 24.594 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13359 | 0.13359 | 0.13359 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44849 | 0.44849 | 0.44849 | 0.0 | 1.78 Other | | 0.04141 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583208 ave 583208 max 583208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583208 Ave neighs/atom = 145.802 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.947744500171, Press = 0.0820670784103833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13896.615 -13896.615 -14028.316 -14028.316 254.78405 254.78405 47809.835 47809.835 -442.50058 -442.50058 44000 -13896.421 -13896.421 -14026.562 -14026.562 251.76712 251.76712 47812.022 47812.022 -296.9302 -296.9302 Loop time of 24.5497 on 1 procs for 1000 steps with 4000 atoms Performance: 3.519 ns/day, 6.819 hours/ns, 40.734 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.927 | 23.927 | 23.927 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17304 | 0.17304 | 0.17304 | 0.0 | 0.70 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.40787 | 0.40787 | 0.40787 | 0.0 | 1.66 Other | | 0.04139 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584146 ave 584146 max 584146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584146 Ave neighs/atom = 146.036 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.966480078628, Press = 0.433312508432222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13896.421 -13896.421 -14026.562 -14026.562 251.76712 251.76712 47812.022 47812.022 -296.9302 -296.9302 45000 -13899.89 -13899.89 -14031.14 -14031.14 253.9127 253.9127 47803.704 47803.704 -530.00344 -530.00344 Loop time of 22.719 on 1 procs for 1000 steps with 4000 atoms Performance: 3.803 ns/day, 6.311 hours/ns, 44.016 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.186 | 22.186 | 22.186 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15347 | 0.15347 | 0.15347 | 0.0 | 0.68 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33802 | 0.33802 | 0.33802 | 0.0 | 1.49 Other | | 0.04122 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583838 ave 583838 max 583838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583838 Ave neighs/atom = 145.959 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.939542227222, Press = 0.126643565705712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13899.89 -13899.89 -14031.14 -14031.14 253.9127 253.9127 47803.704 47803.704 -530.00344 -530.00344 46000 -13897.551 -13897.551 -14028.218 -14028.218 252.78251 252.78251 47795.08 47795.08 -11.161698 -11.161698 Loop time of 19.4811 on 1 procs for 1000 steps with 4000 atoms Performance: 4.435 ns/day, 5.411 hours/ns, 51.332 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.156 | 19.156 | 19.156 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073463 | 0.073463 | 0.073463 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22993 | 0.22993 | 0.22993 | 0.0 | 1.18 Other | | 0.02157 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583362 ave 583362 max 583362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583362 Ave neighs/atom = 145.84 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.919413740508, Press = 0.102695404502049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13897.551 -13897.551 -14028.218 -14028.218 252.78251 252.78251 47795.08 47795.08 -11.161698 -11.161698 47000 -13896.295 -13896.295 -14026.698 -14026.698 252.27501 252.27501 47789.284 47789.284 296.21788 296.21788 Loop time of 20.1484 on 1 procs for 1000 steps with 4000 atoms Performance: 4.288 ns/day, 5.597 hours/ns, 49.632 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.784 | 19.784 | 19.784 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072833 | 0.072833 | 0.072833 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27004 | 0.27004 | 0.27004 | 0.0 | 1.34 Other | | 0.02142 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583544 ave 583544 max 583544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583544 Ave neighs/atom = 145.886 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.934046527977, Press = -0.112791208970275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13896.295 -13896.295 -14026.698 -14026.698 252.27501 252.27501 47789.284 47789.284 296.21788 296.21788 48000 -13897.372 -13897.372 -14026.566 -14026.566 249.93424 249.93424 47793.245 47793.245 186.31182 186.31182 Loop time of 22.1904 on 1 procs for 1000 steps with 4000 atoms Performance: 3.894 ns/day, 6.164 hours/ns, 45.065 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.678 | 21.678 | 21.678 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11326 | 0.11326 | 0.11326 | 0.0 | 0.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37803 | 0.37803 | 0.37803 | 0.0 | 1.70 Other | | 0.02121 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584014 ave 584014 max 584014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584014 Ave neighs/atom = 146.004 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.938488391736, Press = -0.0299355099392982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13897.372 -13897.372 -14026.566 -14026.566 249.93424 249.93424 47793.245 47793.245 186.31182 186.31182 49000 -13896.799 -13896.799 -14025.796 -14025.796 249.55178 249.55178 47771.378 47771.378 886.09345 886.09345 Loop time of 22.0815 on 1 procs for 1000 steps with 4000 atoms Performance: 3.913 ns/day, 6.134 hours/ns, 45.287 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.552 | 21.552 | 21.552 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11822 | 0.11822 | 0.11822 | 0.0 | 0.54 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.39017 | 0.39017 | 0.39017 | 0.0 | 1.77 Other | | 0.02138 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584064 ave 584064 max 584064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584064 Ave neighs/atom = 146.016 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 47796.4232303178 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0