# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.3057999908924103*${_u_distance} variable latticeconst_converted equal 3.3057999908924103*1 lattice bcc ${latticeconst_converted} lattice bcc 3.30579999089241 Lattice spacing in x,y,z = 3.3058 3.3058 3.3058 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.058 33.058 33.058) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000326872 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style kim EAM_MagneticCubic_DerletNguyenDudarev_2007_Ta__MO_261274272789_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ta mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36126.8189325202 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36126.8189325202/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36126.8189325202/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36126.8189325202/(1*1*${_u_distance}) variable V0_metal equal 36126.8189325202/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36126.8189325202*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36126.8189325202 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4586 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16129.421 -16129.421 -16200 -16200 273.15 273.15 36126.819 36126.819 2086.6846 2086.6846 1000 -16065.518 -16065.518 -16131.866 -16131.866 256.77367 256.77367 36119.621 36119.621 2538.6968 2538.6968 Loop time of 5.33979 on 1 procs for 1000 steps with 2000 atoms Performance: 16.180 ns/day, 1.483 hours/ns, 187.273 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1008 | 5.1008 | 5.1008 | 0.0 | 95.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038342 | 0.038342 | 0.038342 | 0.0 | 0.72 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17077 | 0.17077 | 0.17077 | 0.0 | 3.20 Other | | 0.0298 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16065.518 -16065.518 -16131.866 -16131.866 256.77367 256.77367 36119.621 36119.621 2538.6968 2538.6968 2000 -16062.31 -16062.31 -16133.947 -16133.947 277.24336 277.24336 36163.214 36163.214 187.7006 187.7006 Loop time of 6.77249 on 1 procs for 1000 steps with 2000 atoms Performance: 12.757 ns/day, 1.881 hours/ns, 147.656 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.391 | 6.391 | 6.391 | 0.0 | 94.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058537 | 0.058537 | 0.058537 | 0.0 | 0.86 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29286 | 0.29286 | 0.29286 | 0.0 | 4.32 Other | | 0.03003 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116172 ave 116172 max 116172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116172 Ave neighs/atom = 58.086 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16062.31 -16062.31 -16133.947 -16133.947 277.24336 277.24336 36163.214 36163.214 187.7006 187.7006 3000 -16064.843 -16064.843 -16135.102 -16135.102 271.90859 271.90859 36176.53 36176.53 -1029.7573 -1029.7573 Loop time of 6.13947 on 1 procs for 1000 steps with 2000 atoms Performance: 14.073 ns/day, 1.705 hours/ns, 162.880 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9105 | 5.9105 | 5.9105 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03814 | 0.03814 | 0.03814 | 0.0 | 0.62 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.18098 | 0.18098 | 0.18098 | 0.0 | 2.95 Other | | 0.009773 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116146 ave 116146 max 116146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116146 Ave neighs/atom = 58.073 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16064.843 -16064.843 -16135.102 -16135.102 271.90859 271.90859 36176.53 36176.53 -1029.7573 -1029.7573 4000 -16061.824 -16061.824 -16131.222 -16131.222 268.5749 268.5749 36154.077 36154.077 100.77102 100.77102 Loop time of 6.41427 on 1 procs for 1000 steps with 2000 atoms Performance: 13.470 ns/day, 1.782 hours/ns, 155.902 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1939 | 6.1939 | 6.1939 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058403 | 0.058403 | 0.058403 | 0.0 | 0.91 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15207 | 0.15207 | 0.15207 | 0.0 | 2.37 Other | | 0.009884 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116164 ave 116164 max 116164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116164 Ave neighs/atom = 58.082 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16061.824 -16061.824 -16131.222 -16131.222 268.5749 268.5749 36154.077 36154.077 100.77102 100.77102 5000 -16064.64 -16064.64 -16135.458 -16135.458 274.07097 274.07097 36176.578 36176.578 -733.25958 -733.25958 Loop time of 5.92575 on 1 procs for 1000 steps with 2000 atoms Performance: 14.580 ns/day, 1.646 hours/ns, 168.755 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7364 | 5.7364 | 5.7364 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038178 | 0.038178 | 0.038178 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12142 | 0.12142 | 0.12142 | 0.0 | 2.05 Other | | 0.02974 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116186 ave 116186 max 116186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116186 Ave neighs/atom = 58.093 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 268.031478041725, Press = 96.348666019759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16064.64 -16064.64 -16135.458 -16135.458 274.07097 274.07097 36176.578 36176.578 -733.25958 -733.25958 6000 -16060.22 -16060.22 -16133.024 -16133.024 281.75978 281.75978 36159.582 36159.582 142.5028 142.5028 Loop time of 6.13329 on 1 procs for 1000 steps with 2000 atoms Performance: 14.087 ns/day, 1.704 hours/ns, 163.045 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9192 | 5.9192 | 5.9192 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038467 | 0.038467 | 0.038467 | 0.0 | 0.63 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16569 | 0.16569 | 0.16569 | 0.0 | 2.70 Other | | 0.009877 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116130 ave 116130 max 116130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116130 Ave neighs/atom = 58.065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 275.237311068097, Press = -17.8642750083368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16060.22 -16060.22 -16133.024 -16133.024 281.75978 281.75978 36159.582 36159.582 142.5028 142.5028 7000 -16061.699 -16061.699 -16132.55 -16132.55 274.20217 274.20217 36134.679 36134.679 1998.8995 1998.8995 Loop time of 5.99494 on 1 procs for 1000 steps with 2000 atoms Performance: 14.412 ns/day, 1.665 hours/ns, 166.807 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7606 | 5.7606 | 5.7606 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03851 | 0.03851 | 0.03851 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16574 | 0.16574 | 0.16574 | 0.0 | 2.76 Other | | 0.03008 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116148 ave 116148 max 116148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116148 Ave neighs/atom = 58.074 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.198896024148, Press = 20.2136347958943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16061.699 -16061.699 -16132.55 -16132.55 274.20217 274.20217 36134.679 36134.679 1998.8995 1998.8995 8000 -16064.364 -16064.364 -16134.951 -16134.951 273.18109 273.18109 36125.343 36125.343 2469.609 2469.609 Loop time of 5.67417 on 1 procs for 1000 steps with 2000 atoms Performance: 15.227 ns/day, 1.576 hours/ns, 176.237 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4811 | 5.4811 | 5.4811 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038356 | 0.038356 | 0.038356 | 0.0 | 0.68 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12472 | 0.12472 | 0.12472 | 0.0 | 2.20 Other | | 0.02996 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116152 ave 116152 max 116152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116152 Ave neighs/atom = 58.076 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.483273102981, Press = 19.6549482846431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16064.364 -16064.364 -16134.951 -16134.951 273.18109 273.18109 36125.343 36125.343 2469.609 2469.609 9000 -16063.142 -16063.142 -16133.662 -16133.662 272.91904 272.91904 36134.536 36134.536 1985.4618 1985.4618 Loop time of 5.98922 on 1 procs for 1000 steps with 2000 atoms Performance: 14.426 ns/day, 1.664 hours/ns, 166.967 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8363 | 5.8363 | 5.8363 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018437 | 0.018437 | 0.018437 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12456 | 0.12456 | 0.12456 | 0.0 | 2.08 Other | | 0.009867 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116164 ave 116164 max 116164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116164 Ave neighs/atom = 58.082 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.622176541932, Press = 16.3819262752315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16063.142 -16063.142 -16133.662 -16133.662 272.91904 272.91904 36134.536 36134.536 1985.4618 1985.4618 10000 -16061.646 -16061.646 -16133.305 -16133.305 277.32727 277.32727 36148.185 36148.185 1084.5014 1084.5014 Loop time of 6.54858 on 1 procs for 1000 steps with 2000 atoms Performance: 13.194 ns/day, 1.819 hours/ns, 152.705 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3535 | 6.3535 | 6.3535 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018534 | 0.018534 | 0.018534 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1665 | 0.1665 | 0.1665 | 0.0 | 2.54 Other | | 0.01002 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116126 ave 116126 max 116126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116126 Ave neighs/atom = 58.063 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.526289992147, Press = 10.4535286711018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16061.646 -16061.646 -16133.305 -16133.305 277.32727 277.32727 36148.185 36148.185 1084.5014 1084.5014 11000 -16065.259 -16065.259 -16134.47 -16134.47 267.85379 267.85379 36153.241 36153.241 1028.3385 1028.3385 Loop time of 6.17398 on 1 procs for 1000 steps with 2000 atoms Performance: 13.994 ns/day, 1.715 hours/ns, 161.970 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8799 | 5.8799 | 5.8799 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058808 | 0.058808 | 0.058808 | 0.0 | 0.95 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22541 | 0.22541 | 0.22541 | 0.0 | 3.65 Other | | 0.009886 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116162 ave 116162 max 116162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116162 Ave neighs/atom = 58.081 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.635784856518, Press = 7.41715923444119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16065.259 -16065.259 -16134.47 -16134.47 267.85379 267.85379 36153.241 36153.241 1028.3385 1028.3385 12000 -16062.281 -16062.281 -16133.463 -16133.463 275.48154 275.48154 36129.096 36129.096 2368.2207 2368.2207 Loop time of 6.37045 on 1 procs for 1000 steps with 2000 atoms Performance: 13.563 ns/day, 1.770 hours/ns, 156.975 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0704 | 6.0704 | 6.0704 | 0.0 | 95.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067316 | 0.067316 | 0.067316 | 0.0 | 1.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22258 | 0.22258 | 0.22258 | 0.0 | 3.49 Other | | 0.01014 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116144 ave 116144 max 116144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116144 Ave neighs/atom = 58.072 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.327263674353, Press = 2.55751568395221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16062.281 -16062.281 -16133.463 -16133.463 275.48154 275.48154 36129.096 36129.096 2368.2207 2368.2207 13000 -16062.761 -16062.761 -16133.311 -16133.311 273.03691 273.03691 36143.444 36143.444 1526.2679 1526.2679 Loop time of 6.07771 on 1 procs for 1000 steps with 2000 atoms Performance: 14.216 ns/day, 1.688 hours/ns, 164.536 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8252 | 5.8252 | 5.8252 | 0.0 | 95.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078177 | 0.078177 | 0.078177 | 0.0 | 1.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1436 | 0.1436 | 0.1436 | 0.0 | 2.36 Other | | 0.03071 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116150 ave 116150 max 116150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116150 Ave neighs/atom = 58.075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.321497149583, Press = 5.32317766284857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16062.761 -16062.761 -16133.311 -16133.311 273.03691 273.03691 36143.444 36143.444 1526.2679 1526.2679 14000 -16061.525 -16061.525 -16133.124 -16133.124 277.09358 277.09358 36166.393 36166.393 -199.95632 -199.95632 Loop time of 6.24486 on 1 procs for 1000 steps with 2000 atoms Performance: 13.835 ns/day, 1.735 hours/ns, 160.132 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0328 | 6.0328 | 6.0328 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038242 | 0.038242 | 0.038242 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16395 | 0.16395 | 0.16395 | 0.0 | 2.63 Other | | 0.00983 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116166 ave 116166 max 116166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116166 Ave neighs/atom = 58.083 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.317247109584, Press = 4.24916764084397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16061.525 -16061.525 -16133.124 -16133.124 277.09358 277.09358 36166.393 36166.393 -199.95632 -199.95632 15000 -16065.568 -16065.568 -16135.126 -16135.126 269.19492 269.19492 36135.882 36135.882 1697.6724 1697.6724 Loop time of 5.90501 on 1 procs for 1000 steps with 2000 atoms Performance: 14.632 ns/day, 1.640 hours/ns, 169.348 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6727 | 5.6727 | 5.6727 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058075 | 0.058075 | 0.058075 | 0.0 | 0.98 Output | 0.020676 | 0.020676 | 0.020676 | 0.0 | 0.35 Modify | 0.1439 | 0.1439 | 0.1439 | 0.0 | 2.44 Other | | 0.009696 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116120 ave 116120 max 116120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116120 Ave neighs/atom = 58.06 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.177446166713, Press = 3.25554415004684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16065.568 -16065.568 -16135.126 -16135.126 269.19492 269.19492 36135.882 36135.882 1697.6724 1697.6724 16000 -16059.789 -16059.789 -16132.207 -16132.207 280.26678 280.26678 36164.816 36164.816 -515.07651 -515.07651 Loop time of 5.86224 on 1 procs for 1000 steps with 2000 atoms Performance: 14.738 ns/day, 1.628 hours/ns, 170.583 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6904 | 5.6904 | 5.6904 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018053 | 0.018053 | 0.018053 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14401 | 0.14401 | 0.14401 | 0.0 | 2.46 Other | | 0.009752 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116162 ave 116162 max 116162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116162 Ave neighs/atom = 58.081 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.289423378505, Press = 3.08948278428219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16059.789 -16059.789 -16132.207 -16132.207 280.26678 280.26678 36164.816 36164.816 -515.07651 -515.07651 17000 -16063.557 -16063.557 -16133.415 -16133.415 270.35642 270.35642 36186.309 36186.309 -1879.1006 -1879.1006 Loop time of 5.93082 on 1 procs for 1000 steps with 2000 atoms Performance: 14.568 ns/day, 1.647 hours/ns, 168.611 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.699 | 5.699 | 5.699 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038226 | 0.038226 | 0.038226 | 0.0 | 0.64 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1637 | 0.1637 | 0.1637 | 0.0 | 2.76 Other | | 0.02988 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116160 ave 116160 max 116160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116160 Ave neighs/atom = 58.08 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.367242654465, Press = 3.18838482801423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16063.557 -16063.557 -16133.415 -16133.415 270.35642 270.35642 36186.309 36186.309 -1879.1006 -1879.1006 18000 -16061.026 -16061.026 -16132.783 -16132.783 277.70485 277.70485 36164.855 36164.855 -165.11585 -165.11585 Loop time of 5.95601 on 1 procs for 1000 steps with 2000 atoms Performance: 14.506 ns/day, 1.654 hours/ns, 167.898 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7527 | 5.7527 | 5.7527 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038518 | 0.038518 | 0.038518 | 0.0 | 0.65 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15492 | 0.15492 | 0.15492 | 0.0 | 2.60 Other | | 0.009889 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116158 ave 116158 max 116158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116158 Ave neighs/atom = 58.079 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.436703046176, Press = 2.80489888052078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16061.026 -16061.026 -16132.783 -16132.783 277.70485 277.70485 36164.855 36164.855 -165.11585 -165.11585 19000 -16063.546 -16063.546 -16134.912 -16134.912 276.19337 276.19337 36162.333 36162.333 -18.80773 -18.80773 Loop time of 5.8654 on 1 procs for 1000 steps with 2000 atoms Performance: 14.730 ns/day, 1.629 hours/ns, 170.491 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6323 | 5.6323 | 5.6323 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018099 | 0.018099 | 0.018099 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20514 | 0.20514 | 0.20514 | 0.0 | 3.50 Other | | 0.009793 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116174 ave 116174 max 116174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116174 Ave neighs/atom = 58.087 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.38409024775, Press = 4.15471365475493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16063.546 -16063.546 -16134.912 -16134.912 276.19337 276.19337 36162.333 36162.333 -18.80773 -18.80773 20000 -16061.753 -16061.753 -16132.72 -16132.72 274.65018 274.65018 36165.869 36165.869 -590.77838 -590.77838 Loop time of 5.98241 on 1 procs for 1000 steps with 2000 atoms Performance: 14.442 ns/day, 1.662 hours/ns, 167.157 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7898 | 5.7898 | 5.7898 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038306 | 0.038306 | 0.038306 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1445 | 0.1445 | 0.1445 | 0.0 | 2.42 Other | | 0.009776 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116156 ave 116156 max 116156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116156 Ave neighs/atom = 58.078 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.422525847087, Press = 4.09734311604551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16061.753 -16061.753 -16132.72 -16132.72 274.65018 274.65018 36165.869 36165.869 -590.77838 -590.77838 21000 -16064.462 -16064.462 -16135.295 -16135.295 274.13067 274.13067 36172.562 36172.562 -608.38484 -608.38484 Loop time of 5.86499 on 1 procs for 1000 steps with 2000 atoms Performance: 14.731 ns/day, 1.629 hours/ns, 170.503 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6327 | 5.6327 | 5.6327 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058268 | 0.058268 | 0.058268 | 0.0 | 0.99 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16421 | 0.16421 | 0.16421 | 0.0 | 2.80 Other | | 0.009772 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116170 ave 116170 max 116170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116170 Ave neighs/atom = 58.085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.349530493651, Press = 4.623028317913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16064.462 -16064.462 -16135.295 -16135.295 274.13067 274.13067 36172.562 36172.562 -608.38484 -608.38484 22000 -16063.718 -16063.718 -16133.888 -16133.888 271.56478 271.56478 36163.625 36163.625 -137.31415 -137.31415 Loop time of 5.72572 on 1 procs for 1000 steps with 2000 atoms Performance: 15.090 ns/day, 1.590 hours/ns, 174.650 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.515 | 5.515 | 5.515 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01785 | 0.01785 | 0.01785 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18307 | 0.18307 | 0.18307 | 0.0 | 3.20 Other | | 0.009742 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116158 ave 116158 max 116158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116158 Ave neighs/atom = 58.079 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.434100588459, Press = 4.54825959516747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16063.718 -16063.718 -16133.888 -16133.888 271.56478 271.56478 36163.625 36163.625 -137.31415 -137.31415 23000 -16064.431 -16064.431 -16133.548 -16133.548 267.4926 267.4926 36180.204 36180.204 -1458.5372 -1458.5372 Loop time of 5.55528 on 1 procs for 1000 steps with 2000 atoms Performance: 15.553 ns/day, 1.543 hours/ns, 180.009 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3639 | 5.3639 | 5.3639 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038 | 0.038 | 0.038 | 0.0 | 0.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12371 | 0.12371 | 0.12371 | 0.0 | 2.23 Other | | 0.02968 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116166 ave 116166 max 116166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116166 Ave neighs/atom = 58.083 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.270393889881, Press = 3.91825514093376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16064.431 -16064.431 -16133.548 -16133.548 267.4926 267.4926 36180.204 36180.204 -1458.5372 -1458.5372 24000 -16063.537 -16063.537 -16132.616 -16132.616 267.34217 267.34217 36152.748 36152.748 495.96542 495.96542 Loop time of 5.20581 on 1 procs for 1000 steps with 2000 atoms Performance: 16.597 ns/day, 1.446 hours/ns, 192.093 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0138 | 5.0138 | 5.0138 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038278 | 0.038278 | 0.038278 | 0.0 | 0.74 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12392 | 0.12392 | 0.12392 | 0.0 | 2.38 Other | | 0.02974 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116142 ave 116142 max 116142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116142 Ave neighs/atom = 58.071 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.232237997385, Press = 3.55791784619805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16063.537 -16063.537 -16132.616 -16132.616 267.34217 267.34217 36152.748 36152.748 495.96542 495.96542 25000 -16062.702 -16062.702 -16133.496 -16133.496 273.98103 273.98103 36166.445 36166.445 -212.96184 -212.96184 Loop time of 5.95111 on 1 procs for 1000 steps with 2000 atoms Performance: 14.518 ns/day, 1.653 hours/ns, 168.036 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6792 | 5.6792 | 5.6792 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038126 | 0.038126 | 0.038126 | 0.0 | 0.64 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22404 | 0.22404 | 0.22404 | 0.0 | 3.76 Other | | 0.009715 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116172 ave 116172 max 116172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116172 Ave neighs/atom = 58.086 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.228430433866, Press = 3.27359592045171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16062.702 -16062.702 -16133.496 -16133.496 273.98103 273.98103 36166.445 36166.445 -212.96184 -212.96184 26000 -16061.977 -16061.977 -16132.907 -16132.907 274.50481 274.50481 36146.337 36146.337 1089.7441 1089.7441 Loop time of 5.90065 on 1 procs for 1000 steps with 2000 atoms Performance: 14.642 ns/day, 1.639 hours/ns, 169.473 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7284 | 5.7284 | 5.7284 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017946 | 0.017946 | 0.017946 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12445 | 0.12445 | 0.12445 | 0.0 | 2.11 Other | | 0.02985 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116162 ave 116162 max 116162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116162 Ave neighs/atom = 58.081 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.318300204249, Press = 4.43500067868101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16061.977 -16061.977 -16132.907 -16132.907 274.50481 274.50481 36146.337 36146.337 1089.7441 1089.7441 27000 -16061.656 -16061.656 -16134.509 -16134.509 281.95111 281.95111 36140.564 36140.564 1604.393 1604.393 Loop time of 5.95457 on 1 procs for 1000 steps with 2000 atoms Performance: 14.510 ns/day, 1.654 hours/ns, 167.938 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.671 | 5.671 | 5.671 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018135 | 0.018135 | 0.018135 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21535 | 0.21535 | 0.21535 | 0.0 | 3.62 Other | | 0.05005 | | | 0.84 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116146 ave 116146 max 116146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116146 Ave neighs/atom = 58.073 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.316426135687, Press = 5.15583730401399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16061.656 -16061.656 -16134.509 -16134.509 281.95111 281.95111 36140.564 36140.564 1604.393 1604.393 28000 -16064.231 -16064.231 -16134.318 -16134.318 271.24173 271.24173 36159.281 36159.281 273.58403 273.58403 Loop time of 4.87693 on 1 procs for 1000 steps with 2000 atoms Performance: 17.716 ns/day, 1.355 hours/ns, 205.047 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6443 | 4.6443 | 4.6443 | 0.0 | 95.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07835 | 0.07835 | 0.07835 | 0.0 | 1.61 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14447 | 0.14447 | 0.14447 | 0.0 | 2.96 Other | | 0.009813 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116168 ave 116168 max 116168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116168 Ave neighs/atom = 58.084 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.402379845909, Press = 2.87042108623436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16064.231 -16064.231 -16134.318 -16134.318 271.24173 271.24173 36159.281 36159.281 273.58403 273.58403 29000 -16062.726 -16062.726 -16134.039 -16134.039 275.9911 275.9911 36155.412 36155.412 770.07394 770.07394 Loop time of 5.0178 on 1 procs for 1000 steps with 2000 atoms Performance: 17.219 ns/day, 1.394 hours/ns, 199.291 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8262 | 4.8262 | 4.8262 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018232 | 0.018232 | 0.018232 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14366 | 0.14366 | 0.14366 | 0.0 | 2.86 Other | | 0.02968 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116170 ave 116170 max 116170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116170 Ave neighs/atom = 58.085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.276551355779, Press = 2.90728436885529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16062.726 -16062.726 -16134.039 -16134.039 275.9911 275.9911 36155.412 36155.412 770.07394 770.07394 30000 -16065.2 -16065.2 -16135.219 -16135.219 270.98078 270.98078 36159.14 36159.14 407.30071 407.30071 Loop time of 5.30805 on 1 procs for 1000 steps with 2000 atoms Performance: 16.277 ns/day, 1.474 hours/ns, 188.393 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1553 | 5.1553 | 5.1553 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038485 | 0.038485 | 0.038485 | 0.0 | 0.73 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.10449 | 0.10449 | 0.10449 | 0.0 | 1.97 Other | | 0.009723 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116142 ave 116142 max 116142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116142 Ave neighs/atom = 58.071 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.227936907285, Press = 4.1884636389269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16065.2 -16065.2 -16135.219 -16135.219 270.98078 270.98078 36159.14 36159.14 407.30071 407.30071 31000 -16062.648 -16062.648 -16133.675 -16133.675 274.88223 274.88223 36161.565 36161.565 -27.030437 -27.030437 Loop time of 5.52801 on 1 procs for 1000 steps with 2000 atoms Performance: 15.629 ns/day, 1.536 hours/ns, 180.897 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3556 | 5.3556 | 5.3556 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018156 | 0.018156 | 0.018156 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14457 | 0.14457 | 0.14457 | 0.0 | 2.62 Other | | 0.009632 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116130 ave 116130 max 116130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116130 Ave neighs/atom = 58.065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.166864779432, Press = 3.10024828645836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16062.648 -16062.648 -16133.675 -16133.675 274.88223 274.88223 36161.565 36161.565 -27.030437 -27.030437 32000 -16064.55 -16064.55 -16133.404 -16133.404 266.47215 266.47215 36182.74 36182.74 -1216.9466 -1216.9466 Loop time of 5.10676 on 1 procs for 1000 steps with 2000 atoms Performance: 16.919 ns/day, 1.419 hours/ns, 195.819 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9342 | 4.9342 | 4.9342 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03813 | 0.03813 | 0.03813 | 0.0 | 0.75 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.12462 | 0.12462 | 0.12462 | 0.0 | 2.44 Other | | 0.009787 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116164 ave 116164 max 116164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116164 Ave neighs/atom = 58.082 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.170761189418, Press = 2.58236060416955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16064.55 -16064.55 -16133.404 -16133.404 266.47215 266.47215 36182.74 36182.74 -1216.9466 -1216.9466 33000 -16061.646 -16061.646 -16131.804 -16131.804 271.51639 271.51639 36127.951 36127.951 2708.7128 2708.7128 Loop time of 5.96035 on 1 procs for 1000 steps with 2000 atoms Performance: 14.496 ns/day, 1.656 hours/ns, 167.775 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7076 | 5.7076 | 5.7076 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018068 | 0.018068 | 0.018068 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22468 | 0.22468 | 0.22468 | 0.0 | 3.77 Other | | 0.009935 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116142 ave 116142 max 116142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116142 Ave neighs/atom = 58.071 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.179047795037, Press = 2.59307474761372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16061.646 -16061.646 -16131.804 -16131.804 271.51639 271.51639 36127.951 36127.951 2708.7128 2708.7128 34000 -16063.945 -16063.945 -16134.704 -16134.704 273.84131 273.84131 36137.294 36137.294 2053.7291 2053.7291 Loop time of 5.44338 on 1 procs for 1000 steps with 2000 atoms Performance: 15.872 ns/day, 1.512 hours/ns, 183.709 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2317 | 5.2317 | 5.2317 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01816 | 0.01816 | 0.01816 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18383 | 0.18383 | 0.18383 | 0.0 | 3.38 Other | | 0.009665 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116182 ave 116182 max 116182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116182 Ave neighs/atom = 58.091 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.204678050726, Press = 2.43890351729317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16063.945 -16063.945 -16134.704 -16134.704 273.84131 273.84131 36137.294 36137.294 2053.7291 2053.7291 35000 -16058.861 -16058.861 -16130.763 -16130.763 278.26746 278.26746 36132.476 36132.476 1735.4602 1735.4602 Loop time of 4.92413 on 1 procs for 1000 steps with 2000 atoms Performance: 17.546 ns/day, 1.368 hours/ns, 203.082 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7322 | 4.7322 | 4.7322 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058234 | 0.058234 | 0.058234 | 0.0 | 1.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10382 | 0.10382 | 0.10382 | 0.0 | 2.11 Other | | 0.0298 | | | 0.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116128 ave 116128 max 116128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116128 Ave neighs/atom = 58.064 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.265038320668, Press = 1.81877124297536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16058.861 -16058.861 -16130.763 -16130.763 278.26746 278.26746 36132.476 36132.476 1735.4602 1735.4602 36000 -16061.534 -16061.534 -16133.141 -16133.141 277.12685 277.12685 36149.436 36149.436 1092.6407 1092.6407 Loop time of 5.8989 on 1 procs for 1000 steps with 2000 atoms Performance: 14.647 ns/day, 1.639 hours/ns, 169.523 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6665 | 5.6665 | 5.6665 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058261 | 0.058261 | 0.058261 | 0.0 | 0.99 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14429 | 0.14429 | 0.14429 | 0.0 | 2.45 Other | | 0.02978 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116180 ave 116180 max 116180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116180 Ave neighs/atom = 58.09 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.299855894491, Press = 1.64276662875159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16061.534 -16061.534 -16133.141 -16133.141 277.12685 277.12685 36149.436 36149.436 1092.6407 1092.6407 37000 -16063.008 -16063.008 -16135.783 -16135.783 281.6453 281.6453 36166.704 36166.704 -242.7539 -242.7539 Loop time of 4.93761 on 1 procs for 1000 steps with 2000 atoms Performance: 17.498 ns/day, 1.372 hours/ns, 202.527 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.774 | 4.774 | 4.774 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018111 | 0.018111 | 0.018111 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13574 | 0.13574 | 0.13574 | 0.0 | 2.75 Other | | 0.00977 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116156 ave 116156 max 116156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116156 Ave neighs/atom = 58.078 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.304577664311, Press = 1.0316308255495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16063.008 -16063.008 -16135.783 -16135.783 281.6453 281.6453 36166.704 36166.704 -242.7539 -242.7539 38000 -16062.416 -16062.416 -16134.127 -16134.127 277.52724 277.52724 36174.107 36174.107 -594.95693 -594.95693 Loop time of 5.7965 on 1 procs for 1000 steps with 2000 atoms Performance: 14.906 ns/day, 1.610 hours/ns, 172.518 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.544 | 5.544 | 5.544 | 0.0 | 95.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057912 | 0.057912 | 0.057912 | 0.0 | 1.00 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18503 | 0.18503 | 0.18503 | 0.0 | 3.19 Other | | 0.009523 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116124 ave 116124 max 116124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116124 Ave neighs/atom = 58.062 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.289399338639, Press = 1.70823684495551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16062.416 -16062.416 -16134.127 -16134.127 277.52724 277.52724 36174.107 36174.107 -594.95693 -594.95693 39000 -16064.29 -16064.29 -16135.574 -16135.574 275.87691 275.87691 36152.891 36152.891 801.80974 801.80974 Loop time of 4.8156 on 1 procs for 1000 steps with 2000 atoms Performance: 17.942 ns/day, 1.338 hours/ns, 207.658 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6442 | 4.6442 | 4.6442 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038061 | 0.038061 | 0.038061 | 0.0 | 0.79 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12365 | 0.12365 | 0.12365 | 0.0 | 2.57 Other | | 0.009678 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116122 ave 116122 max 116122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116122 Ave neighs/atom = 58.061 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.271644060962, Press = 0.486457772804491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16064.29 -16064.29 -16135.574 -16135.574 275.87691 275.87691 36152.891 36152.891 801.80974 801.80974 40000 -16063.164 -16063.164 -16134.754 -16134.754 277.05906 277.05906 36165.857 36165.857 -513.72062 -513.72062 Loop time of 5.30917 on 1 procs for 1000 steps with 2000 atoms Performance: 16.274 ns/day, 1.475 hours/ns, 188.353 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0671 | 5.0671 | 5.0671 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058015 | 0.058015 | 0.058015 | 0.0 | 1.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13362 | 0.13362 | 0.13362 | 0.0 | 2.52 Other | | 0.05042 | | | 0.95 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116168 ave 116168 max 116168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116168 Ave neighs/atom = 58.084 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.268335987245, Press = 0.809529274913094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16063.164 -16063.164 -16134.754 -16134.754 277.05906 277.05906 36165.857 36165.857 -513.72062 -513.72062 41000 -16065.721 -16065.721 -16134.986 -16134.986 268.06533 268.06533 36142.492 36142.492 1627.8234 1627.8234 Loop time of 5.28235 on 1 procs for 1000 steps with 2000 atoms Performance: 16.356 ns/day, 1.467 hours/ns, 189.310 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0799 | 5.0799 | 5.0799 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017745 | 0.017745 | 0.017745 | 0.0 | 0.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17508 | 0.17508 | 0.17508 | 0.0 | 3.31 Other | | 0.009569 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116172 ave 116172 max 116172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116172 Ave neighs/atom = 58.086 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.19849211862, Press = 1.80651783114415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16065.721 -16065.721 -16134.986 -16134.986 268.06533 268.06533 36142.492 36142.492 1627.8234 1627.8234 42000 -16063.632 -16063.632 -16132.955 -16132.955 268.28667 268.28667 36166.825 36166.825 -302.77624 -302.77624 Loop time of 4.39464 on 1 procs for 1000 steps with 2000 atoms Performance: 19.660 ns/day, 1.221 hours/ns, 227.550 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2402 | 4.2402 | 4.2402 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038019 | 0.038019 | 0.038019 | 0.0 | 0.87 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10577 | 0.10577 | 0.10577 | 0.0 | 2.41 Other | | 0.01066 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116148 ave 116148 max 116148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116148 Ave neighs/atom = 58.074 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.197518386913, Press = 1.61752816760561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16063.632 -16063.632 -16132.955 -16132.955 268.28667 268.28667 36166.825 36166.825 -302.77624 -302.77624 43000 -16062.843 -16062.843 -16132.041 -16132.041 267.80106 267.80106 36177.026 36177.026 -1679.0098 -1679.0098 Loop time of 4.65643 on 1 procs for 1000 steps with 2000 atoms Performance: 18.555 ns/day, 1.293 hours/ns, 214.757 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4889 | 4.4889 | 4.4889 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018409 | 0.018409 | 0.018409 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13946 | 0.13946 | 0.13946 | 0.0 | 2.99 Other | | 0.009668 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116128 ave 116128 max 116128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116128 Ave neighs/atom = 58.064 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.194169365255, Press = 0.843239864813234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16062.843 -16062.843 -16132.041 -16132.041 267.80106 267.80106 36177.026 36177.026 -1679.0098 -1679.0098 44000 -16065.24 -16065.24 -16135.155 -16135.155 270.57804 270.57804 36168.126 36168.126 -392.43837 -392.43837 Loop time of 4.35464 on 1 procs for 1000 steps with 2000 atoms Performance: 19.841 ns/day, 1.210 hours/ns, 229.640 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1619 | 4.1619 | 4.1619 | 0.0 | 95.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037786 | 0.037786 | 0.037786 | 0.0 | 0.87 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.12521 | 0.12521 | 0.12521 | 0.0 | 2.88 Other | | 0.02966 | | | 0.68 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116164 ave 116164 max 116164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116164 Ave neighs/atom = 58.082 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.184579948375, Press = 0.663046145051154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16065.24 -16065.24 -16135.155 -16135.155 270.57804 270.57804 36168.126 36168.126 -392.43837 -392.43837 45000 -16061.971 -16061.971 -16133.224 -16133.224 275.7564 275.7564 36173.735 36173.735 -760.9515 -760.9515 Loop time of 4.97033 on 1 procs for 1000 steps with 2000 atoms Performance: 17.383 ns/day, 1.381 hours/ns, 201.194 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8377 | 4.8377 | 4.8377 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017929 | 0.017929 | 0.017929 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.084884 | 0.084884 | 0.084884 | 0.0 | 1.71 Other | | 0.02981 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116176 ave 116176 max 116176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116176 Ave neighs/atom = 58.088 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.115328129976, Press = -0.388570435278302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16061.971 -16061.971 -16133.224 -16133.224 275.7564 275.7564 36173.735 36173.735 -760.9515 -760.9515 46000 -16064.778 -16064.778 -16134.283 -16134.283 268.98873 268.98873 36166.968 36166.968 -141.73293 -141.73293 Loop time of 5.00573 on 1 procs for 1000 steps with 2000 atoms Performance: 17.260 ns/day, 1.390 hours/ns, 199.771 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7725 | 4.7725 | 4.7725 | 0.0 | 95.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017963 | 0.017963 | 0.017963 | 0.0 | 0.36 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1855 | 0.1855 | 0.1855 | 0.0 | 3.71 Other | | 0.02973 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116164 ave 116164 max 116164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116164 Ave neighs/atom = 58.082 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.110106927296, Press = 0.803994881995651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16064.778 -16064.778 -16134.283 -16134.283 268.98873 268.98873 36166.968 36166.968 -141.73293 -141.73293 47000 -16061.667 -16061.667 -16134.035 -16134.035 280.07204 280.07204 36144.619 36144.619 1083.5566 1083.5566 Loop time of 4.25913 on 1 procs for 1000 steps with 2000 atoms Performance: 20.286 ns/day, 1.183 hours/ns, 234.790 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0886 | 4.0886 | 4.0886 | 0.0 | 96.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017818 | 0.017818 | 0.017818 | 0.0 | 0.42 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12299 | 0.12299 | 0.12299 | 0.0 | 2.89 Other | | 0.02966 | | | 0.70 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116130 ave 116130 max 116130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116130 Ave neighs/atom = 58.065 Neighbor list builds = 0 Dangerous builds = 0 if "${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" 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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 36161.864273338 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0