# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.266347639262676*${_u_distance} variable latticeconst_converted equal 5.266347639262676*1 lattice fcc ${latticeconst_converted} lattice fcc 5.26634763926268 Lattice spacing in x,y,z = 5.26635 5.26635 5.26635 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.6635 52.6635 52.6635) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0011611 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 kim_interactions Ar #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Ar__MO_720819638419_004 pair_coeff * * Ar #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 146059.083903987 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 146059.083903987/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 146059.083903987/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 146059.083903987/(1*1*${_u_distance}) variable V0_metal equal 146059.083903987/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 146059.083903987*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 146059.083903987 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.23 ghost atom cutoff = 11.23 binsize = 5.615, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.23 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -148.68128 -148.68128 -320.89028 -320.89028 333.15 333.15 146059.08 146059.08 1259.3496 1259.3496 1000 -0.68382949 -0.68382949 -162.63694 -162.63694 313.30928 313.30928 206615.9 206615.9 2251.6556 2251.6556 Loop time of 32.4137 on 1 procs for 1000 steps with 4000 atoms Performance: 2.666 ns/day, 9.004 hours/ns, 30.851 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 | 30.913 | 30.913 | 30.913 | 0.0 | 95.37 Neigh | 0.83313 | 0.83313 | 0.83313 | 0.0 | 2.57 Comm | 0.14669 | 0.14669 | 0.14669 | 0.0 | 0.45 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.42817 | 0.42817 | 0.42817 | 0.0 | 1.32 Other | | 0.0926 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6489 ave 6489 max 6489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465508 ave 465508 max 465508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465508 Ave neighs/atom = 116.377 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.247 | 6.247 | 6.247 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -0.68382949 -0.68382949 -162.63694 -162.63694 313.30928 313.30928 206615.9 206615.9 2251.6556 2251.6556 2000 48.315618 48.315618 -122.27554 -122.27554 330.02017 330.02017 275677.31 275677.31 1089.3446 1089.3446 Loop time of 20.2094 on 1 procs for 1000 steps with 4000 atoms Performance: 4.275 ns/day, 5.614 hours/ns, 49.482 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.108 | 19.108 | 19.108 | 0.0 | 94.55 Neigh | 0.60654 | 0.60654 | 0.60654 | 0.0 | 3.00 Comm | 0.09435 | 0.09435 | 0.09435 | 0.0 | 0.47 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.34344 | 0.34344 | 0.34344 | 0.0 | 1.70 Other | | 0.05711 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5825 ave 5825 max 5825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343278 ave 343278 max 343278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343278 Ave neighs/atom = 85.8195 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.25 | 6.25 | 6.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 48.315618 48.315618 -122.27554 -122.27554 330.02017 330.02017 275677.31 275677.31 1089.3446 1089.3446 3000 73.163833 73.163833 -97.900041 -97.900041 330.93466 330.93466 345207.7 345207.7 706.47077 706.47077 Loop time of 16.4413 on 1 procs for 1000 steps with 4000 atoms Performance: 5.255 ns/day, 4.567 hours/ns, 60.822 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.371 | 15.371 | 15.371 | 0.0 | 93.49 Neigh | 0.49477 | 0.49477 | 0.49477 | 0.0 | 3.01 Comm | 0.09753 | 0.09753 | 0.09753 | 0.0 | 0.59 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.42578 | 0.42578 | 0.42578 | 0.0 | 2.59 Other | | 0.0522 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5291 ave 5291 max 5291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274518 ave 274518 max 274518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274518 Ave neighs/atom = 68.6295 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.254 | 6.254 | 6.254 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 73.163833 73.163833 -97.900041 -97.900041 330.93466 330.93466 345207.7 345207.7 706.47077 706.47077 4000 90.215677 90.215677 -81.277287 -81.277287 331.76477 331.76477 420035.55 420035.55 505.72354 505.72354 Loop time of 13.995 on 1 procs for 1000 steps with 4000 atoms Performance: 6.174 ns/day, 3.888 hours/ns, 71.454 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.986 | 12.986 | 12.986 | 0.0 | 92.79 Neigh | 0.45263 | 0.45263 | 0.45263 | 0.0 | 3.23 Comm | 0.081577 | 0.081577 | 0.081577 | 0.0 | 0.58 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.45001 | 0.45001 | 0.45001 | 0.0 | 3.22 Other | | 0.02458 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4850 ave 4850 max 4850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225410 ave 225410 max 225410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225410 Ave neighs/atom = 56.3525 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.258 | 6.258 | 6.258 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 90.215677 90.215677 -81.277287 -81.277287 331.76477 331.76477 420035.55 420035.55 505.72354 505.72354 5000 105.99668 105.99668 -66.48191 -66.48191 333.67153 333.67153 505987.64 505987.64 394.43009 394.43009 Loop time of 13.3637 on 1 procs for 1000 steps with 4000 atoms Performance: 6.465 ns/day, 3.712 hours/ns, 74.830 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.277 | 12.277 | 12.277 | 0.0 | 91.87 Neigh | 0.49269 | 0.49269 | 0.49269 | 0.0 | 3.69 Comm | 0.11491 | 0.11491 | 0.11491 | 0.0 | 0.86 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.44227 | 0.44227 | 0.44227 | 0.0 | 3.31 Other | | 0.03661 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187200 ave 187200 max 187200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187200 Ave neighs/atom = 46.8 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.416543496338, Press = 390.347232414216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.262 | 6.262 | 6.262 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 105.99668 105.99668 -66.48191 -66.48191 333.67153 333.67153 505987.64 505987.64 394.43009 394.43009 6000 118.90918 118.90918 -56.953494 -56.953494 340.21827 340.21827 604664.96 604664.96 321.85851 321.85851 Loop time of 11.5962 on 1 procs for 1000 steps with 4000 atoms Performance: 7.451 ns/day, 3.221 hours/ns, 86.235 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.545 | 10.545 | 10.545 | 0.0 | 90.93 Neigh | 0.41631 | 0.41631 | 0.41631 | 0.0 | 3.59 Comm | 0.073417 | 0.073417 | 0.073417 | 0.0 | 0.63 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.51275 | 0.51275 | 0.51275 | 0.0 | 4.42 Other | | 0.04873 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4175 ave 4175 max 4175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 155782 ave 155782 max 155782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155782 Ave neighs/atom = 38.9455 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.061008849574, Press = 350.83107159514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.267 | 6.267 | 6.267 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 118.90918 118.90918 -56.953494 -56.953494 340.21827 340.21827 604664.96 604664.96 321.85851 321.85851 7000 123.13099 123.13099 -47.994277 -47.994277 331.05342 331.05342 720926.21 720926.21 252.38112 252.38112 Loop time of 9.41971 on 1 procs for 1000 steps with 4000 atoms Performance: 9.172 ns/day, 2.617 hours/ns, 106.160 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4935 | 8.4935 | 8.4935 | 0.0 | 90.17 Neigh | 0.36899 | 0.36899 | 0.36899 | 0.0 | 3.92 Comm | 0.095968 | 0.095968 | 0.095968 | 0.0 | 1.02 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.41143 | 0.41143 | 0.41143 | 0.0 | 4.37 Other | | 0.04982 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3838 ave 3838 max 3838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132272 ave 132272 max 132272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132272 Ave neighs/atom = 33.068 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.206688288887, Press = 320.388113534722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.267 | 6.267 | 6.267 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 123.13099 123.13099 -47.994277 -47.994277 331.05342 331.05342 720926.21 720926.21 252.38112 252.38112 8000 130.57811 130.57811 -40.458585 -40.458585 330.88209 330.88209 856845.59 856845.59 216.11358 216.11358 Loop time of 7.1849 on 1 procs for 1000 steps with 4000 atoms Performance: 12.025 ns/day, 1.996 hours/ns, 139.181 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3728 | 6.3728 | 6.3728 | 0.0 | 88.70 Neigh | 0.29529 | 0.29529 | 0.29529 | 0.0 | 4.11 Comm | 0.066473 | 0.066473 | 0.066473 | 0.0 | 0.93 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.41449 | 0.41449 | 0.41449 | 0.0 | 5.77 Other | | 0.03577 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3554 ave 3554 max 3554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111612 ave 111612 max 111612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111612 Ave neighs/atom = 27.903 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.075363316812, Press = 293.230321056206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.272 | 6.272 | 6.272 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 130.57811 130.57811 -40.458585 -40.458585 330.88209 330.88209 856845.59 856845.59 216.11358 216.11358 9000 136.76552 136.76552 -35.019062 -35.019062 332.32892 332.32892 1016496.1 1016496.1 168.50776 168.50776 Loop time of 6.75234 on 1 procs for 1000 steps with 4000 atoms Performance: 12.796 ns/day, 1.876 hours/ns, 148.097 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9271 | 5.9271 | 5.9271 | 0.0 | 87.78 Neigh | 0.32404 | 0.32404 | 0.32404 | 0.0 | 4.80 Comm | 0.056365 | 0.056365 | 0.056365 | 0.0 | 0.83 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.38526 | 0.38526 | 0.38526 | 0.0 | 5.71 Other | | 0.05957 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93962 ave 93962 max 93962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93962 Ave neighs/atom = 23.4905 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.058898219338, Press = 269.798667429111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 136.76552 136.76552 -35.019062 -35.019062 332.32892 332.32892 1016496.1 1016496.1 168.50776 168.50776 10000 142.36767 142.36767 -29.540604 -29.540604 332.56822 332.56822 1202594.6 1202594.6 147.70933 147.70933 Loop time of 11.042 on 1 procs for 1000 steps with 4000 atoms Performance: 7.825 ns/day, 3.067 hours/ns, 90.564 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4741 | 9.4741 | 9.4741 | 0.0 | 85.80 Neigh | 0.48993 | 0.48993 | 0.48993 | 0.0 | 4.44 Comm | 0.14461 | 0.14461 | 0.14461 | 0.0 | 1.31 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.89239 | 0.89239 | 0.89239 | 0.0 | 8.08 Other | | 0.04082 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79806 ave 79806 max 79806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79806 Ave neighs/atom = 19.9515 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.105677982887, Press = 248.916983927071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.284 | 6.284 | 6.284 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 142.36767 142.36767 -29.540604 -29.540604 332.56822 332.56822 1202594.6 1202594.6 147.70933 147.70933 11000 146.16942 146.16942 -24.864444 -24.864444 330.87661 330.87661 1419984.6 1419984.6 123.46461 123.46461 Loop time of 6.05587 on 1 procs for 1000 steps with 4000 atoms Performance: 14.267 ns/day, 1.682 hours/ns, 165.129 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.224 | 5.224 | 5.224 | 0.0 | 86.26 Neigh | 0.28685 | 0.28685 | 0.28685 | 0.0 | 4.74 Comm | 0.074465 | 0.074465 | 0.074465 | 0.0 | 1.23 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.42231 | 0.42231 | 0.42231 | 0.0 | 6.97 Other | | 0.04819 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67226 ave 67226 max 67226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67226 Ave neighs/atom = 16.8065 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.318764015508, Press = 230.504658079153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.298 | 6.298 | 6.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 146.16942 146.16942 -24.864444 -24.864444 330.87661 330.87661 1419984.6 1419984.6 123.46461 123.46461 12000 149.88331 149.88331 -21.693642 -21.693642 331.92726 331.92726 1677574.8 1677574.8 105.31337 105.31337 Loop time of 4.94725 on 1 procs for 1000 steps with 4000 atoms Performance: 17.464 ns/day, 1.374 hours/ns, 202.132 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1628 | 4.1628 | 4.1628 | 0.0 | 84.14 Neigh | 0.21513 | 0.21513 | 0.21513 | 0.0 | 4.35 Comm | 0.072721 | 0.072721 | 0.072721 | 0.0 | 1.47 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.46068 | 0.46068 | 0.46068 | 0.0 | 9.31 Other | | 0.03591 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2829 ave 2829 max 2829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57310 ave 57310 max 57310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57310 Ave neighs/atom = 14.3275 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.308479782386, Press = 214.506789451312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.306 | 6.306 | 6.306 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 149.88331 149.88331 -21.693642 -21.693642 331.92726 331.92726 1677574.8 1677574.8 105.31337 105.31337 13000 153.23851 153.23851 -17.639697 -17.639697 330.57549 330.57549 1981534.4 1981534.4 93.142846 93.142846 Loop time of 4.4972 on 1 procs for 1000 steps with 4000 atoms Performance: 19.212 ns/day, 1.249 hours/ns, 222.361 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6611 | 3.6611 | 3.6611 | 0.0 | 81.41 Neigh | 0.24777 | 0.24777 | 0.24777 | 0.0 | 5.51 Comm | 0.045241 | 0.045241 | 0.045241 | 0.0 | 1.01 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.49503 | 0.49503 | 0.49503 | 0.0 | 11.01 Other | | 0.04804 | | | 1.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2659 ave 2659 max 2659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 12.087 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.30252395869, Press = 200.317644033179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.315 | 6.315 | 6.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 153.23851 153.23851 -17.639697 -17.639697 330.57549 330.57549 1981534.4 1981534.4 93.142846 93.142846 14000 159.83064 159.83064 -14.392655 -14.392655 337.04677 337.04677 2337915.2 2337915.2 80.669804 80.669804 Loop time of 3.65043 on 1 procs for 1000 steps with 4000 atoms Performance: 23.668 ns/day, 1.014 hours/ns, 273.940 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0419 | 3.0419 | 3.0419 | 0.0 | 83.33 Neigh | 0.19308 | 0.19308 | 0.19308 | 0.0 | 5.29 Comm | 0.031954 | 0.031954 | 0.031954 | 0.0 | 0.88 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.36152 | 0.36152 | 0.36152 | 0.0 | 9.90 Other | | 0.02193 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40870 ave 40870 max 40870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40870 Ave neighs/atom = 10.2175 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.257410451812, Press = 187.52252480414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.324 | 6.324 | 6.324 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 159.83064 159.83064 -14.392655 -14.392655 337.04677 337.04677 2337915.2 2337915.2 80.669804 80.669804 15000 158.10666 158.10666 -12.667289 -12.667289 330.37378 330.37378 2757989.7 2757989.7 65.635248 65.635248 Loop time of 2.43442 on 1 procs for 1000 steps with 4000 atoms Performance: 35.491 ns/day, 0.676 hours/ns, 410.776 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.903 | 1.903 | 1.903 | 0.0 | 78.17 Neigh | 0.12168 | 0.12168 | 0.12168 | 0.0 | 5.00 Comm | 0.041449 | 0.041449 | 0.041449 | 0.0 | 1.70 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.34792 | 0.34792 | 0.34792 | 0.0 | 14.29 Other | | 0.02035 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2350 ave 2350 max 2350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34442 ave 34442 max 34442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34442 Ave neighs/atom = 8.6105 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.309599235265, Press = 176.018281647486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.334 | 6.334 | 6.334 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 158.10666 158.10666 -12.667289 -12.667289 330.37378 330.37378 2757989.7 2757989.7 65.635248 65.635248 16000 160.77778 160.77778 -11.03025 -11.03025 332.37429 332.37429 3253009.7 3253009.7 55.549744 55.549744 Loop time of 2.61516 on 1 procs for 1000 steps with 4000 atoms Performance: 33.038 ns/day, 0.726 hours/ns, 382.386 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1073 | 2.1073 | 2.1073 | 0.0 | 80.58 Neigh | 0.15046 | 0.15046 | 0.15046 | 0.0 | 5.75 Comm | 0.040458 | 0.040458 | 0.040458 | 0.0 | 1.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28327 | 0.28327 | 0.28327 | 0.0 | 10.83 Other | | 0.03363 | | | 1.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29542 ave 29542 max 29542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29542 Ave neighs/atom = 7.3855 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.222190054594, Press = 165.636918110642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.356 | 6.356 | 6.356 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 160.77778 160.77778 -11.03025 -11.03025 332.37429 332.37429 3253009.7 3253009.7 55.549744 55.549744 17000 162.45516 162.45516 -9.4832045 -9.4832045 332.62643 332.62643 3835695.4 3835695.4 46.992151 46.992151 Loop time of 2.34946 on 1 procs for 1000 steps with 4000 atoms Performance: 36.774 ns/day, 0.653 hours/ns, 425.631 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7917 | 1.7917 | 1.7917 | 0.0 | 76.26 Neigh | 0.17186 | 0.17186 | 0.17186 | 0.0 | 7.31 Comm | 0.039908 | 0.039908 | 0.039908 | 0.0 | 1.70 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.32481 | 0.32481 | 0.32481 | 0.0 | 13.83 Other | | 0.02109 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2075 ave 2075 max 2075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 6.272 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.197480206336, Press = 156.220188196968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.368 | 6.368 | 6.368 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 162.45516 162.45516 -9.4832045 -9.4832045 332.62643 332.62643 3835695.4 3835695.4 46.992151 46.992151 18000 164.74092 164.74092 -8.0244505 -8.0244505 334.22633 334.22633 4513235.6 4513235.6 40.33936 40.33936 Loop time of 3.0709 on 1 procs for 1000 steps with 4000 atoms Performance: 28.135 ns/day, 0.853 hours/ns, 325.637 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3094 | 2.3094 | 2.3094 | 0.0 | 75.20 Neigh | 0.19393 | 0.19393 | 0.19393 | 0.0 | 6.32 Comm | 0.039189 | 0.039189 | 0.039189 | 0.0 | 1.28 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.49448 | 0.49448 | 0.49448 | 0.0 | 16.10 Other | | 0.03384 | | | 1.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1966 ave 1966 max 1966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21790 ave 21790 max 21790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21790 Ave neighs/atom = 5.4475 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.068003483121, Press = 147.596420422726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.395 | 6.395 | 6.395 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 164.74092 164.74092 -8.0244505 -8.0244505 334.22633 334.22633 4513235.6 4513235.6 40.33936 40.33936 19000 165.27803 165.27803 -7.2057624 -7.2057624 333.68159 333.68159 5315857.8 5315857.8 33.795995 33.795995 Loop time of 2.91269 on 1 procs for 1000 steps with 4000 atoms Performance: 29.663 ns/day, 0.809 hours/ns, 343.325 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2209 | 2.2209 | 2.2209 | 0.0 | 76.25 Neigh | 0.10339 | 0.10339 | 0.10339 | 0.0 | 3.55 Comm | 0.037177 | 0.037177 | 0.037177 | 0.0 | 1.28 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.49428 | 0.49428 | 0.49428 | 0.0 | 16.97 Other | | 0.05691 | | | 1.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1771 ave 1771 max 1771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18566 ave 18566 max 18566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18566 Ave neighs/atom = 4.6415 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.063719117418, Press = 139.767498044278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.425 | 6.425 | 6.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 165.27803 165.27803 -7.2057624 -7.2057624 333.68159 333.68159 5315857.8 5315857.8 33.795995 33.795995 20000 168.92594 168.92594 -5.5375443 -5.5375443 337.51143 337.51143 6260612.1 6260612.1 29.673491 29.673491 Loop time of 2.70819 on 1 procs for 1000 steps with 4000 atoms Performance: 31.903 ns/day, 0.752 hours/ns, 369.250 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9242 | 1.9242 | 1.9242 | 0.0 | 71.05 Neigh | 0.18885 | 0.18885 | 0.18885 | 0.0 | 6.97 Comm | 0.061672 | 0.061672 | 0.061672 | 0.0 | 2.28 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.47394 | 0.47394 | 0.47394 | 0.0 | 17.50 Other | | 0.05948 | | | 2.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 3.886 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.10919908702, Press = 132.6142682653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.441 | 6.441 | 6.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 168.92594 168.92594 -5.5375443 -5.5375443 337.51143 337.51143 6260612.1 6260612.1 29.673491 29.673491 21000 161.68368 161.68368 -5.4190967 -5.4190967 323.27165 323.27165 7366730.2 7366730.2 24.003492 24.003492 Loop time of 2.43389 on 1 procs for 1000 steps with 4000 atoms Performance: 35.499 ns/day, 0.676 hours/ns, 410.864 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7422 | 1.7422 | 1.7422 | 0.0 | 71.58 Neigh | 0.16318 | 0.16318 | 0.16318 | 0.0 | 6.70 Comm | 0.046875 | 0.046875 | 0.046875 | 0.0 | 1.93 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.43571 | 0.43571 | 0.43571 | 0.0 | 17.90 Other | | 0.04588 | | | 1.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1541 ave 1541 max 1541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13152 ave 13152 max 13152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13152 Ave neighs/atom = 3.288 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.026787325117, Press = 126.043747603253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.476 | 6.476 | 6.476 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 161.68368 161.68368 -5.4190967 -5.4190967 323.27165 323.27165 7366730.2 7366730.2 24.003492 24.003492 22000 166.76904 166.76904 -4.1400643 -4.1400643 330.63526 330.63526 8659755.4 8659755.4 21.028475 21.028475 Loop time of 1.79507 on 1 procs for 1000 steps with 4000 atoms Performance: 48.132 ns/day, 0.499 hours/ns, 557.083 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3084 | 1.3084 | 1.3084 | 0.0 | 72.89 Neigh | 0.080312 | 0.080312 | 0.080312 | 0.0 | 4.47 Comm | 0.044564 | 0.044564 | 0.044564 | 0.0 | 2.48 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.34142 | 0.34142 | 0.34142 | 0.0 | 19.02 Other | | 0.02037 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1410 ave 1410 max 1410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11494 ave 11494 max 11494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11494 Ave neighs/atom = 2.8735 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.958238482749, Press = 120.004006455259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.514 | 6.514 | 6.514 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 166.76904 166.76904 -4.1400643 -4.1400643 330.63526 330.63526 8659755.4 8659755.4 21.028475 21.028475 23000 168.6488 168.6488 -3.6885283 -3.6885283 333.39824 333.39824 10179773 10179773 17.930314 17.930314 Loop time of 1.48689 on 1 procs for 1000 steps with 4000 atoms Performance: 58.108 ns/day, 0.413 hours/ns, 672.545 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92721 | 0.92721 | 0.92721 | 0.0 | 62.36 Neigh | 0.12057 | 0.12057 | 0.12057 | 0.0 | 8.11 Comm | 0.019383 | 0.019383 | 0.019383 | 0.0 | 1.30 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.36035 | 0.36035 | 0.36035 | 0.0 | 24.24 Other | | 0.05933 | | | 3.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9546 ave 9546 max 9546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9546 Ave neighs/atom = 2.3865 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.922970904963, Press = 114.446378532865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.556 | 6.556 | 6.556 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 168.6488 168.6488 -3.6885283 -3.6885283 333.39824 333.39824 10179773 10179773 17.930314 17.930314 24000 168.73649 168.73649 -3.2903028 -3.2903028 332.7975 332.7975 11968250 11968250 15.263198 15.263198 Loop time of 2.69136 on 1 procs for 1000 steps with 4000 atoms Performance: 32.103 ns/day, 0.748 hours/ns, 371.559 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8577 | 1.8577 | 1.8577 | 0.0 | 69.02 Neigh | 0.1442 | 0.1442 | 0.1442 | 0.0 | 5.36 Comm | 0.045725 | 0.045725 | 0.045725 | 0.0 | 1.70 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.59102 | 0.59102 | 0.59102 | 0.0 | 21.96 Other | | 0.05262 | | | 1.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1258 ave 1258 max 1258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8078 ave 8078 max 8078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8078 Ave neighs/atom = 2.0195 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.946247195605, Press = 109.322507015599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.603 | 6.603 | 6.603 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 168.73649 168.73649 -3.2903028 -3.2903028 332.7975 332.7975 11968250 11968250 15.263198 15.263198 25000 170.39295 170.39295 -2.6519895 -2.6519895 334.76718 334.76718 14057537 14057537 13.042356 13.042356 Loop time of 3.25794 on 1 procs for 1000 steps with 4000 atoms Performance: 26.520 ns/day, 0.905 hours/ns, 306.942 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1649 | 2.1649 | 2.1649 | 0.0 | 66.45 Neigh | 0.21077 | 0.21077 | 0.21077 | 0.0 | 6.47 Comm | 0.053338 | 0.053338 | 0.053338 | 0.0 | 1.64 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.80856 | 0.80856 | 0.80856 | 0.0 | 24.82 Other | | 0.02032 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6840 Ave neighs/atom = 1.71 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.89820547489, Press = 104.582555106611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.653 | 6.653 | 6.653 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 170.39295 170.39295 -2.6519895 -2.6519895 334.76718 334.76718 14057537 14057537 13.042356 13.042356 26000 172.50168 172.50168 -2.2815603 -2.2815603 338.13004 338.13004 16510673 16510673 11.19102 11.19102 Loop time of 2.70112 on 1 procs for 1000 steps with 4000 atoms Performance: 31.987 ns/day, 0.750 hours/ns, 370.217 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6739 | 1.6739 | 1.6739 | 0.0 | 61.97 Neigh | 0.18828 | 0.18828 | 0.18828 | 0.0 | 6.97 Comm | 0.054219 | 0.054219 | 0.054219 | 0.0 | 2.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.76578 | 0.76578 | 0.76578 | 0.0 | 28.35 Other | | 0.0189 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1162 ave 1162 max 1162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5816 Ave neighs/atom = 1.454 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.911132605193, Press = 100.194770044344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.737 | 6.737 | 6.737 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 172.50168 172.50168 -2.2815603 -2.2815603 338.13004 338.13004 16510673 16510673 11.19102 11.19102 27000 162.05621 162.05621 -2.0377 -2.0377 317.4508 317.4508 19382267 19382267 9.0173248 9.0173248 Loop time of 1.85806 on 1 procs for 1000 steps with 4000 atoms Performance: 46.500 ns/day, 0.516 hours/ns, 538.195 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1669 | 1.1669 | 1.1669 | 0.0 | 62.80 Neigh | 0.12581 | 0.12581 | 0.12581 | 0.0 | 6.77 Comm | 0.017005 | 0.017005 | 0.017005 | 0.0 | 0.92 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.50317 | 0.50317 | 0.50317 | 0.0 | 27.08 Other | | 0.04514 | | | 2.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1078 ave 1078 max 1078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5142 ave 5142 max 5142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5142 Ave neighs/atom = 1.2855 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.867881575732, Press = 96.122428756012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.799 | 6.799 | 6.799 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 162.05621 162.05621 -2.0377 -2.0377 317.4508 317.4508 19382267 19382267 9.0173248 9.0173248 28000 169.03879 169.03879 -1.7419686 -1.7419686 330.38695 330.38695 22741016 22741016 8.0169189 8.0169189 Loop time of 1.48558 on 1 procs for 1000 steps with 4000 atoms Performance: 58.159 ns/day, 0.413 hours/ns, 673.136 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89343 | 0.89343 | 0.89343 | 0.0 | 60.14 Neigh | 0.10761 | 0.10761 | 0.10761 | 0.0 | 7.24 Comm | 0.016944 | 0.016944 | 0.016944 | 0.0 | 1.14 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.43532 | 0.43532 | 0.43532 | 0.0 | 29.30 Other | | 0.03223 | | | 2.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4446 ave 4446 max 4446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4446 Ave neighs/atom = 1.1115 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.804029442304, Press = 92.3376365573484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.938 | 6.938 | 6.938 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 169.03879 169.03879 -1.7419686 -1.7419686 330.38695 330.38695 22741016 22741016 8.0169189 8.0169189 29000 168.74983 168.74983 -1.4554952 -1.4554952 329.27375 329.27375 26692993 26692993 6.8047892 6.8047892 Loop time of 1.73466 on 1 procs for 1000 steps with 4000 atoms Performance: 49.808 ns/day, 0.482 hours/ns, 576.483 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0765 | 1.0765 | 1.0765 | 0.0 | 62.06 Neigh | 0.079678 | 0.079678 | 0.079678 | 0.0 | 4.59 Comm | 0.069125 | 0.069125 | 0.069125 | 0.0 | 3.98 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.4894 | 0.4894 | 0.4894 | 0.0 | 28.21 Other | | 0.0199 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 987 ave 987 max 987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3728 Ave neighs/atom = 0.932 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.8363732672, Press = 88.8155231273136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.015 | 7.015 | 7.015 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 168.74983 168.74983 -1.4554952 -1.4554952 329.27375 329.27375 26692993 26692993 6.8047892 6.8047892 30000 171.15456 171.15456 -1.3356516 -1.3356516 333.69401 333.69401 31314817 31314817 5.853501 5.853501 Loop time of 1.81309 on 1 procs for 1000 steps with 4000 atoms Performance: 47.654 ns/day, 0.504 hours/ns, 551.545 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97982 | 0.97982 | 0.97982 | 0.0 | 54.04 Neigh | 0.23303 | 0.23303 | 0.23303 | 0.0 | 12.85 Comm | 0.028796 | 0.028796 | 0.028796 | 0.0 | 1.59 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.50849 | 0.50849 | 0.50849 | 0.0 | 28.05 Other | | 0.06291 | | | 3.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 944 ave 944 max 944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3220 ave 3220 max 3220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3220 Ave neighs/atom = 0.805 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.84567446374, Press = 85.5298648299975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.141 | 7.141 | 7.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 171.15456 171.15456 -1.3356516 -1.3356516 333.69401 333.69401 31314817 31314817 5.853501 5.853501 31000 172.73422 172.73422 -0.99505936 -0.99505936 336.09108 336.09108 36717820 36717820 5.0287146 5.0287146 Loop time of 1.68307 on 1 procs for 1000 steps with 4000 atoms Performance: 51.335 ns/day, 0.468 hours/ns, 594.152 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97205 | 0.97205 | 0.97205 | 0.0 | 57.75 Neigh | 0.13243 | 0.13243 | 0.13243 | 0.0 | 7.87 Comm | 0.015631 | 0.015631 | 0.015631 | 0.0 | 0.93 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.53182 | 0.53182 | 0.53182 | 0.0 | 31.60 Other | | 0.03109 | | | 1.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 905 ave 905 max 905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2724 ave 2724 max 2724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2724 Ave neighs/atom = 0.681 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.851438449514, Press = 82.459681042373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.279 | 7.279 | 7.279 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 172.73422 172.73422 -0.99505936 -0.99505936 336.09108 336.09108 36717820 36717820 5.0287146 5.0287146 32000 171.27026 171.27026 -1.0452942 -1.0452942 333.35612 333.35612 43051783 43051783 4.2803446 4.2803446 Loop time of 1.66902 on 1 procs for 1000 steps with 4000 atoms Performance: 51.767 ns/day, 0.464 hours/ns, 599.153 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95997 | 0.95997 | 0.95997 | 0.0 | 57.52 Neigh | 0.19086 | 0.19086 | 0.19086 | 0.0 | 11.44 Comm | 0.054262 | 0.054262 | 0.054262 | 0.0 | 3.25 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.43295 | 0.43295 | 0.43295 | 0.0 | 25.94 Other | | 0.03094 | | | 1.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 875 ave 875 max 875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2350 ave 2350 max 2350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2350 Ave neighs/atom = 0.5875 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.85239828086, Press = 79.5872046038491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.431 | 7.431 | 7.431 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 171.27026 171.27026 -1.0452942 -1.0452942 333.35612 333.35612 43051783 43051783 4.2803446 4.2803446 33000 169.68897 169.68897 -0.81026229 -0.81026229 329.84233 329.84233 50485726 50485726 3.5937319 3.5937319 Loop time of 1.70975 on 1 procs for 1000 steps with 4000 atoms Performance: 50.534 ns/day, 0.475 hours/ns, 584.879 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89063 | 0.89063 | 0.89063 | 0.0 | 52.09 Neigh | 0.13787 | 0.13787 | 0.13787 | 0.0 | 8.06 Comm | 0.0408 | 0.0408 | 0.0408 | 0.0 | 2.39 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.55685 | 0.55685 | 0.55685 | 0.0 | 32.57 Other | | 0.08355 | | | 4.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 831 ave 831 max 831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2006 ave 2006 max 2006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2006 Ave neighs/atom = 0.5015 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.887460917458, Press = 76.8955611884294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.597 | 7.597 | 7.597 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 169.68897 169.68897 -0.81026229 -0.81026229 329.84233 329.84233 50485726 50485726 3.5937319 3.5937319 34000 172.07544 172.07544 -0.59938701 -0.59938701 334.05117 334.05117 59173181 59173181 3.1212858 3.1212858 Loop time of 2.36161 on 1 procs for 1000 steps with 4000 atoms Performance: 36.585 ns/day, 0.656 hours/ns, 423.440 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2423 | 1.2423 | 1.2423 | 0.0 | 52.61 Neigh | 0.27556 | 0.27556 | 0.27556 | 0.0 | 11.67 Comm | 0.026743 | 0.026743 | 0.026743 | 0.0 | 1.13 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.70385 | 0.70385 | 0.70385 | 0.0 | 29.80 Other | | 0.1131 | | | 4.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 775 ave 775 max 775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1678 ave 1678 max 1678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1678 Ave neighs/atom = 0.4195 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.897895167366, Press = 74.3688960880069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.841 | 7.841 | 7.841 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 172.07544 172.07544 -0.59938701 -0.59938701 334.05117 334.05117 59173181 59173181 3.1212858 3.1212858 35000 171.41695 171.41695 -0.58371246 -0.58371246 332.74695 332.74695 69319241 69319241 2.6404387 2.6404387 Loop time of 1.55885 on 1 procs for 1000 steps with 4000 atoms Performance: 55.426 ns/day, 0.433 hours/ns, 641.499 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83506 | 0.83506 | 0.83506 | 0.0 | 53.57 Neigh | 0.18785 | 0.18785 | 0.18785 | 0.0 | 12.05 Comm | 0.026633 | 0.026633 | 0.026633 | 0.0 | 1.71 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.46546 | 0.46546 | 0.46546 | 0.0 | 29.86 Other | | 0.04381 | | | 2.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1362 Ave neighs/atom = 0.3405 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.889188131241, Press = 71.9934468141029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.112 | 8.112 | 8.112 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 171.41695 171.41695 -0.58371246 -0.58371246 332.74695 332.74695 69319241 69319241 2.6404387 2.6404387 36000 169.86526 169.86526 -0.57585128 -0.57585128 329.72989 329.72989 81209613 81209613 2.2331449 2.2331449 Loop time of 1.52079 on 1 procs for 1000 steps with 4000 atoms Performance: 56.813 ns/day, 0.422 hours/ns, 657.553 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8007 | 0.8007 | 0.8007 | 0.0 | 52.65 Neigh | 0.21673 | 0.21673 | 0.21673 | 0.0 | 14.25 Comm | 0.013929 | 0.013929 | 0.013929 | 0.0 | 0.92 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.44596 | 0.44596 | 0.44596 | 0.0 | 29.32 Other | | 0.04344 | | | 2.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1232 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232 Ave neighs/atom = 0.308 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.893282089329, Press = 69.7574349461465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.413 | 8.413 | 8.413 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 169.86526 169.86526 -0.57585128 -0.57585128 329.72989 329.72989 81209613 81209613 2.2331449 2.2331449 37000 170.90577 170.90577 -0.3988058 -0.3988058 331.40033 331.40033 95070261 95070261 1.9331891 1.9331891 Loop time of 2.25417 on 1 procs for 1000 steps with 4000 atoms Performance: 38.329 ns/day, 0.626 hours/ns, 443.623 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1013 | 1.1013 | 1.1013 | 0.0 | 48.86 Neigh | 0.37725 | 0.37725 | 0.37725 | 0.0 | 16.74 Comm | 0.031382 | 0.031382 | 0.031382 | 0.0 | 1.39 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.72755 | 0.72755 | 0.72755 | 0.0 | 32.28 Other | | 0.01662 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 675 ave 675 max 675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1060 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1060 Ave neighs/atom = 0.265 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.891435410072, Press = 67.6493983346682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.743 | 8.743 | 8.743 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 170.90577 170.90577 -0.3988058 -0.3988058 331.40033 331.40033 95070261 95070261 1.9331891 1.9331891 38000 171.23381 171.23381 -0.32509938 -0.32509938 331.89234 331.89234 1.113136e+08 1.113136e+08 1.6423896 1.6423896 Loop time of 1.65795 on 1 procs for 1000 steps with 4000 atoms Performance: 52.112 ns/day, 0.461 hours/ns, 603.153 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70077 | 0.70077 | 0.70077 | 0.0 | 42.27 Neigh | 0.2627 | 0.2627 | 0.2627 | 0.0 | 15.84 Comm | 0.027309 | 0.027309 | 0.027309 | 0.0 | 1.65 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.64969 | 0.64969 | 0.64969 | 0.0 | 39.19 Other | | 0.01743 | | | 1.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 615 ave 615 max 615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 908 Ave neighs/atom = 0.227 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.90290777081, Press = 65.6597017513169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.106 | 9.106 | 9.106 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 171.23381 171.23381 -0.32509938 -0.32509938 331.89234 331.89234 1.113136e+08 1.113136e+08 1.6423896 1.6423896 39000 173.22476 173.22476 -0.24851935 -0.24851935 335.59583 335.59583 1.302307e+08 1.302307e+08 1.4253689 1.4253689 Loop time of 1.20189 on 1 procs for 1000 steps with 4000 atoms Performance: 71.887 ns/day, 0.334 hours/ns, 832.021 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51462 | 0.51462 | 0.51462 | 0.0 | 42.82 Neigh | 0.22517 | 0.22517 | 0.22517 | 0.0 | 18.73 Comm | 0.012682 | 0.012682 | 0.012682 | 0.0 | 1.06 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.40634 | 0.40634 | 0.40634 | 0.0 | 33.81 Other | | 0.04303 | | | 3.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 581 ave 581 max 581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812 ave 812 max 812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812 Ave neighs/atom = 0.203 Neighbor list builds = 46 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.865947315005, Press = 63.7788247276738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.606 | 9.606 | 9.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 173.22476 173.22476 -0.24851935 -0.24851935 335.59583 335.59583 1.302307e+08 1.302307e+08 1.4253689 1.4253689 40000 174.38899 174.38899 -0.27253931 -0.27253931 337.89458 337.89458 1.5234407e+08 1.5234407e+08 1.2246735 1.2246735 Loop time of 1.22272 on 1 procs for 1000 steps with 4000 atoms Performance: 70.662 ns/day, 0.340 hours/ns, 817.846 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53124 | 0.53124 | 0.53124 | 0.0 | 43.45 Neigh | 0.22337 | 0.22337 | 0.22337 | 0.0 | 18.27 Comm | 0.012738 | 0.012738 | 0.012738 | 0.0 | 1.04 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.42515 | 0.42515 | 0.42515 | 0.0 | 34.77 Other | | 0.03017 | | | 2.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 543 ave 543 max 543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 644 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 644 Ave neighs/atom = 0.161 Neighbor list builds = 49 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 152344070.133712 A^3 has become larger than 146059083.903987 A^3. Aborting calculation. Total wall time: 0:03:36