# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5222107768058777*${_u_distance} variable latticeconst_converted equal 3.5222107768058777*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52221077680588 Lattice spacing in x,y,z = 3.52221 3.52221 3.52221 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2221 35.2221 35.2221) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000470877 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim SNAP_LiHuChen_2018_NiMo__MO_468686727341_000 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43696.4368499719 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43696.4368499719/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43696.4368499719/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43696.4368499719/(1*1*${_u_distance}) variable V0_metal equal 43696.4368499719/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43696.4368499719*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43696.4368499719 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22951.428 -22951.428 -23123.637 -23123.637 333.15 333.15 43696.437 43696.437 4209.4705 4209.4705 1000 -22762.045 -22762.045 -22933.426 -22933.426 331.54772 331.54772 44287.326 44287.326 -476.20909 -476.20909 Loop time of 1627.9 on 1 procs for 1000 steps with 4000 atoms Performance: 0.053 ns/day, 452.195 hours/ns, 0.614 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1627.5 | 1627.5 | 1627.5 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078267 | 0.078267 | 0.078267 | 0.0 | 0.00 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.34191 | 0.34191 | 0.34191 | 0.0 | 0.02 Other | | 0.01862 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22762.045 -22762.045 -22933.426 -22933.426 331.54772 331.54772 44287.326 44287.326 -476.20909 -476.20909 2000 -22776.047 -22776.047 -22946.92 -22946.92 330.5659 330.5659 44241.874 44241.874 23.854894 23.854894 Loop time of 1589.24 on 1 procs for 1000 steps with 4000 atoms Performance: 0.054 ns/day, 441.454 hours/ns, 0.629 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1588.8 | 1588.8 | 1588.8 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076853 | 0.076853 | 0.076853 | 0.0 | 0.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.3134 | 0.3134 | 0.3134 | 0.0 | 0.02 Other | | 0.01843 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423530 ave 423530 max 423530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423530 Ave neighs/atom = 105.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22776.047 -22776.047 -22946.92 -22946.92 330.5659 330.5659 44241.874 44241.874 23.854894 23.854894 3000 -22770.772 -22770.772 -22947.645 -22947.645 342.17285 342.17285 44253.313 44253.313 -415.57214 -415.57214 Loop time of 1601.07 on 1 procs for 1000 steps with 4000 atoms Performance: 0.054 ns/day, 444.742 hours/ns, 0.625 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1600.8 | 1600.8 | 1600.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036618 | 0.036618 | 0.036618 | 0.0 | 0.00 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.21992 | 0.21992 | 0.21992 | 0.0 | 0.01 Other | | 0.03837 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424644 ave 424644 max 424644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424644 Ave neighs/atom = 106.161 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22770.772 -22770.772 -22947.645 -22947.645 342.17285 342.17285 44253.313 44253.313 -415.57214 -415.57214 4000 -22773.86 -22773.86 -22939.911 -22939.911 321.23748 321.23748 44261.862 44261.862 -266.16997 -266.16997 Loop time of 1592.71 on 1 procs for 1000 steps with 4000 atoms Performance: 0.054 ns/day, 442.418 hours/ns, 0.628 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1592.3 | 1592.3 | 1592.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076591 | 0.076591 | 0.076591 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.27975 | 0.27975 | 0.27975 | 0.0 | 0.02 Other | | 0.01836 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424516 ave 424516 max 424516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424516 Ave neighs/atom = 106.129 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22773.86 -22773.86 -22939.911 -22939.911 321.23748 321.23748 44261.862 44261.862 -266.16997 -266.16997 5000 -22773.453 -22773.453 -22947.406 -22947.406 336.52439 336.52439 44197.928 44197.928 1844.5793 1844.5793 Loop time of 1584.94 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 440.262 hours/ns, 0.631 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1584.6 | 1584.6 | 1584.6 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036545 | 0.036545 | 0.036545 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23044 | 0.23044 | 0.23044 | 0.0 | 0.01 Other | | 0.05822 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424444 ave 424444 max 424444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424444 Ave neighs/atom = 106.111 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 335.684795316935, Press = -141.327221144965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22773.453 -22773.453 -22947.406 -22947.406 336.52439 336.52439 44197.928 44197.928 1844.5793 1844.5793 6000 -22771.702 -22771.702 -22939.855 -22939.855 325.30358 325.30358 44253.398 44253.398 254.01749 254.01749 Loop time of 1593.22 on 1 procs for 1000 steps with 4000 atoms Performance: 0.054 ns/day, 442.560 hours/ns, 0.628 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1592.9 | 1592.9 | 1592.9 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037107 | 0.037107 | 0.037107 | 0.0 | 0.00 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.20912 | 0.20912 | 0.20912 | 0.0 | 0.01 Other | | 0.03838 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426710 ave 426710 max 426710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426710 Ave neighs/atom = 106.677 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.39385115405, Press = -45.7454081168424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22771.702 -22771.702 -22939.855 -22939.855 325.30358 325.30358 44253.398 44253.398 254.01749 254.01749 7000 -22774.408 -22774.408 -22947.161 -22947.161 334.20376 334.20376 44287.524 44287.524 -2021.1922 -2021.1922 Loop time of 1604.63 on 1 procs for 1000 steps with 4000 atoms Performance: 0.054 ns/day, 445.729 hours/ns, 0.623 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1604.3 | 1604.3 | 1604.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05695 | 0.05695 | 0.05695 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28946 | 0.28946 | 0.28946 | 0.0 | 0.02 Other | | 0.01837 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424574 ave 424574 max 424574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424574 Ave neighs/atom = 106.144 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.11051123355, Press = -4.4695157304292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22774.408 -22774.408 -22947.161 -22947.161 334.20376 334.20376 44287.524 44287.524 -2021.1922 -2021.1922 8000 -22772.55 -22772.55 -22947.542 -22947.542 338.53486 338.53486 44232.558 44232.558 406.7725 406.7725 Loop time of 1560.31 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 433.419 hours/ns, 0.641 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1560 | 1560 | 1560 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096898 | 0.096898 | 0.096898 | 0.0 | 0.01 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.22592 | 0.22592 | 0.22592 | 0.0 | 0.01 Other | | 0.01837 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422660 ave 422660 max 422660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422660 Ave neighs/atom = 105.665 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.801580249917, Press = 10.4866506510562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22772.55 -22772.55 -22947.542 -22947.542 338.53486 338.53486 44232.558 44232.558 406.7725 406.7725 9000 -22773.166 -22773.166 -22951.805 -22951.805 345.58854 345.58854 44199.606 44199.606 1428.9395 1428.9395 Loop time of 1492.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.058 ns/day, 414.513 hours/ns, 0.670 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1491.9 | 1491.9 | 1491.9 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046307 | 0.046307 | 0.046307 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21463 | 0.21463 | 0.21463 | 0.0 | 0.01 Other | | 0.03823 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425238 ave 425238 max 425238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425238 Ave neighs/atom = 106.309 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.961234907255, Press = -11.6164761954034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22773.166 -22773.166 -22951.805 -22951.805 345.58854 345.58854 44199.606 44199.606 1428.9395 1428.9395 10000 -22772.594 -22772.594 -22945.258 -22945.258 334.03156 334.03156 44276.133 44276.133 -1213.3235 -1213.3235 Loop time of 1496.66 on 1 procs for 1000 steps with 4000 atoms Performance: 0.058 ns/day, 415.738 hours/ns, 0.668 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1496.3 | 1496.3 | 1496.3 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096936 | 0.096936 | 0.096936 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.28785 | 0.28785 | 0.28785 | 0.0 | 0.02 Other | | 0.01831 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426390 ave 426390 max 426390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426390 Ave neighs/atom = 106.597 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.264835874321, Press = -14.7268852531825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22772.594 -22772.594 -22945.258 -22945.258 334.03156 334.03156 44276.133 44276.133 -1213.3235 -1213.3235 11000 -22774.539 -22774.539 -22946.661 -22946.661 332.98129 332.98129 44285.961 44285.961 -1768.9636 -1768.9636 Loop time of 1478.27 on 1 procs for 1000 steps with 4000 atoms Performance: 0.058 ns/day, 410.630 hours/ns, 0.676 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1477.8 | 1477.8 | 1477.8 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036427 | 0.036427 | 0.036427 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39561 | 0.39561 | 0.39561 | 0.0 | 0.03 Other | | 0.02845 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423658 ave 423658 max 423658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423658 Ave neighs/atom = 105.915 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.597006598433, Press = -0.479303273155244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22774.539 -22774.539 -22946.661 -22946.661 332.98129 332.98129 44285.961 44285.961 -1768.9636 -1768.9636 12000 -22772.029 -22772.029 -22946.027 -22946.027 336.61093 336.61093 44246.814 44246.814 -143.25499 -143.25499 Loop time of 1322.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.065 ns/day, 367.285 hours/ns, 0.756 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1322 | 1322 | 1322 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036234 | 0.036234 | 0.036234 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21465 | 0.21465 | 0.21465 | 0.0 | 0.02 Other | | 0.01832 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422840 ave 422840 max 422840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422840 Ave neighs/atom = 105.71 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.303997395897, Press = 0.77738280722284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22772.029 -22772.029 -22946.027 -22946.027 336.61093 336.61093 44246.814 44246.814 -143.25499 -143.25499 13000 -22776.649 -22776.649 -22943.873 -22943.873 323.50626 323.50626 44206.394 44206.394 1760.3592 1760.3592 Loop time of 1306.94 on 1 procs for 1000 steps with 4000 atoms Performance: 0.066 ns/day, 363.038 hours/ns, 0.765 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1306.6 | 1306.6 | 1306.6 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036421 | 0.036421 | 0.036421 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23529 | 0.23529 | 0.23529 | 0.0 | 0.02 Other | | 0.01834 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424536 ave 424536 max 424536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424536 Ave neighs/atom = 106.134 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.135485215405, Press = -3.51563287095857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22776.649 -22776.649 -22943.873 -22943.873 323.50626 323.50626 44206.394 44206.394 1760.3592 1760.3592 14000 -22771.343 -22771.343 -22945.645 -22945.645 337.19914 337.19914 44260.512 44260.512 -530.28405 -530.28405 Loop time of 1307.95 on 1 procs for 1000 steps with 4000 atoms Performance: 0.066 ns/day, 363.319 hours/ns, 0.765 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1307.6 | 1307.6 | 1307.6 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07671 | 0.07671 | 0.07671 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2172 | 0.2172 | 0.2172 | 0.0 | 0.02 Other | | 0.01834 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426498 ave 426498 max 426498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426498 Ave neighs/atom = 106.624 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.26264033084, Press = -6.89895787991526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22771.343 -22771.343 -22945.645 -22945.645 337.19914 337.19914 44260.512 44260.512 -530.28405 -530.28405 15000 -22772.176 -22772.176 -22942.118 -22942.118 328.76429 328.76429 44283.866 44283.866 -1255.6095 -1255.6095 Loop time of 1223.41 on 1 procs for 1000 steps with 4000 atoms Performance: 0.071 ns/day, 339.837 hours/ns, 0.817 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1223.1 | 1223.1 | 1223.1 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036708 | 0.036708 | 0.036708 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26453 | 0.26453 | 0.26453 | 0.0 | 0.02 Other | | 0.03824 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424260 ave 424260 max 424260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424260 Ave neighs/atom = 106.065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.24811950263, Press = -1.14647085523343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22772.176 -22772.176 -22942.118 -22942.118 328.76429 328.76429 44283.866 44283.866 -1255.6095 -1255.6095 16000 -22768.403 -22768.403 -22944.996 -22944.996 341.6301 341.6301 44244.943 44244.943 160.89877 160.89877 Loop time of 1222.47 on 1 procs for 1000 steps with 4000 atoms Performance: 0.071 ns/day, 339.576 hours/ns, 0.818 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1222.2 | 1222.2 | 1222.2 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066437 | 0.066437 | 0.066437 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19445 | 0.19445 | 0.19445 | 0.0 | 0.02 Other | | 0.01832 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423184 ave 423184 max 423184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423184 Ave neighs/atom = 105.796 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.441416446183, Press = 5.66127191189912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22768.403 -22768.403 -22944.996 -22944.996 341.6301 341.6301 44244.943 44244.943 160.89877 160.89877 17000 -22770.275 -22770.275 -22947.909 -22947.909 343.64601 343.64601 44180.282 44180.282 2652.8969 2652.8969 Loop time of 1219.48 on 1 procs for 1000 steps with 4000 atoms Performance: 0.071 ns/day, 338.746 hours/ns, 0.820 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1219.2 | 1219.2 | 1219.2 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036543 | 0.036543 | 0.036543 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23188 | 0.23188 | 0.23188 | 0.0 | 0.02 Other | | 0.05839 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424750 ave 424750 max 424750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424750 Ave neighs/atom = 106.188 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.441081632042, Press = -0.830249314264444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22770.275 -22770.275 -22947.909 -22947.909 343.64601 343.64601 44180.282 44180.282 2652.8969 2652.8969 18000 -22770.079 -22770.079 -22944.624 -22944.624 337.66891 337.66891 44259.229 44259.229 -430.74198 -430.74198 Loop time of 1222.88 on 1 procs for 1000 steps with 4000 atoms Performance: 0.071 ns/day, 339.690 hours/ns, 0.818 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1222.5 | 1222.5 | 1222.5 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11717 | 0.11717 | 0.11717 | 0.0 | 0.01 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.21544 | 0.21544 | 0.21544 | 0.0 | 0.02 Other | | 0.01843 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427628 ave 427628 max 427628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427628 Ave neighs/atom = 106.907 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.473674495133, Press = -3.92683874512394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22770.079 -22770.079 -22944.624 -22944.624 337.66891 337.66891 44259.229 44259.229 -430.74198 -430.74198 19000 -22776.905 -22776.905 -22947.292 -22947.292 329.62445 329.62445 44261.779 44261.779 -850.50054 -850.50054 Loop time of 1212.04 on 1 procs for 1000 steps with 4000 atoms Performance: 0.071 ns/day, 336.677 hours/ns, 0.825 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1211.7 | 1211.7 | 1211.7 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036625 | 0.036625 | 0.036625 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21456 | 0.21456 | 0.21456 | 0.0 | 0.02 Other | | 0.03832 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424092 ave 424092 max 424092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424092 Ave neighs/atom = 106.023 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.452524260453, Press = -1.20255955843841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22776.905 -22776.905 -22947.292 -22947.292 329.62445 329.62445 44261.779 44261.779 -850.50054 -850.50054 20000 -22770.233 -22770.233 -22944.128 -22944.128 336.41125 336.41125 44260.374 44260.374 -310.7494 -310.7494 Loop time of 1447.64 on 1 procs for 1000 steps with 4000 atoms Performance: 0.060 ns/day, 402.123 hours/ns, 0.691 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1447.3 | 1447.3 | 1447.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036706 | 0.036706 | 0.036706 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22487 | 0.22487 | 0.22487 | 0.0 | 0.02 Other | | 0.03839 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424144 ave 424144 max 424144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424144 Ave neighs/atom = 106.036 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.46503978916, Press = 0.111003484095799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22770.233 -22770.233 -22944.128 -22944.128 336.41125 336.41125 44260.374 44260.374 -310.7494 -310.7494 21000 -22772.505 -22772.505 -22943.761 -22943.761 331.30538 331.30538 44186.144 44186.144 2642.8745 2642.8745 Loop time of 1596.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.054 ns/day, 443.371 hours/ns, 0.627 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1595.7 | 1595.7 | 1595.7 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057103 | 0.057103 | 0.057103 | 0.0 | 0.00 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.32805 | 0.32805 | 0.32805 | 0.0 | 0.02 Other | | 0.0484 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424368 ave 424368 max 424368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424368 Ave neighs/atom = 106.092 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.507780332267, Press = 1.80164377816034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22772.505 -22772.505 -22943.761 -22943.761 331.30538 331.30538 44186.144 44186.144 2642.8745 2642.8745 22000 -22770.161 -22770.161 -22945.779 -22945.779 339.74447 339.74447 44225.247 44225.247 969.18631 969.18631 Loop time of 1592.37 on 1 procs for 1000 steps with 4000 atoms Performance: 0.054 ns/day, 442.324 hours/ns, 0.628 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1592 | 1592 | 1592 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086867 | 0.086867 | 0.086867 | 0.0 | 0.01 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.21531 | 0.21531 | 0.21531 | 0.0 | 0.01 Other | | 0.0185 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427416 ave 427416 max 427416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427416 Ave neighs/atom = 106.854 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.621605825991, Press = -5.86582560813398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22770.161 -22770.161 -22945.779 -22945.779 339.74447 339.74447 44225.247 44225.247 969.18631 969.18631 23000 -22772.538 -22772.538 -22942.885 -22942.885 329.54769 329.54769 44282.952 44282.952 -1290.8699 -1290.8699 Loop time of 1495.84 on 1 procs for 1000 steps with 4000 atoms Performance: 0.058 ns/day, 415.512 hours/ns, 0.669 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1495.5 | 1495.5 | 1495.5 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036247 | 0.036247 | 0.036247 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27437 | 0.27437 | 0.27437 | 0.0 | 0.02 Other | | 0.04824 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425744 ave 425744 max 425744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425744 Ave neighs/atom = 106.436 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.609608968281, Press = -2.03475326936924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22772.538 -22772.538 -22942.885 -22942.885 329.54769 329.54769 44282.952 44282.952 -1290.8699 -1290.8699 24000 -22779.15 -22779.15 -22948.845 -22948.845 328.28723 328.28723 44245.53 44245.53 -324.94183 -324.94183 Loop time of 1489.86 on 1 procs for 1000 steps with 4000 atoms Performance: 0.058 ns/day, 413.849 hours/ns, 0.671 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1489.6 | 1489.6 | 1489.6 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03666 | 0.03666 | 0.03666 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21541 | 0.21541 | 0.21541 | 0.0 | 0.01 Other | | 0.03828 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423546 ave 423546 max 423546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423546 Ave neighs/atom = 105.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.52237237744, Press = 0.451880306202009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22779.15 -22779.15 -22948.845 -22948.845 328.28723 328.28723 44245.53 44245.53 -324.94183 -324.94183 25000 -22770.088 -22770.088 -22942.695 -22942.695 333.92071 333.92071 44233.232 44233.232 753.24041 753.24041 Loop time of 1502.29 on 1 procs for 1000 steps with 4000 atoms Performance: 0.058 ns/day, 417.302 hours/ns, 0.666 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1502 | 1502 | 1502 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076505 | 0.076505 | 0.076505 | 0.0 | 0.01 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.23669 | 0.23669 | 0.23669 | 0.0 | 0.02 Other | | 0.01847 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424094 ave 424094 max 424094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424094 Ave neighs/atom = 106.023 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.48015890181, Press = 0.00134012813325001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22770.088 -22770.088 -22942.695 -22942.695 333.92071 333.92071 44233.232 44233.232 753.24041 753.24041 26000 -22774.229 -22774.229 -22945.947 -22945.947 332.20111 332.20111 44223.199 44223.199 884.16346 884.16346 Loop time of 1397.76 on 1 procs for 1000 steps with 4000 atoms Performance: 0.062 ns/day, 388.266 hours/ns, 0.715 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1397.5 | 1397.5 | 1397.5 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036485 | 0.036485 | 0.036485 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2344 | 0.2344 | 0.2344 | 0.0 | 0.02 Other | | 0.01825 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425052 ave 425052 max 425052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425052 Ave neighs/atom = 106.263 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.53342143051, Press = -4.08451066930178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22774.229 -22774.229 -22945.947 -22945.947 332.20111 332.20111 44223.199 44223.199 884.16346 884.16346 27000 -22767.906 -22767.906 -22942.931 -22942.931 338.59787 338.59787 44323.606 44323.606 -2880.1427 -2880.1427 Loop time of 1385.45 on 1 procs for 1000 steps with 4000 atoms Performance: 0.062 ns/day, 384.848 hours/ns, 0.722 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1385.2 | 1385.2 | 1385.2 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056418 | 0.056418 | 0.056418 | 0.0 | 0.00 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.19422 | 0.19422 | 0.19422 | 0.0 | 0.01 Other | | 0.01811 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425404 ave 425404 max 425404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425404 Ave neighs/atom = 106.351 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.581320796117, Press = -2.00205510356695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22767.906 -22767.906 -22942.931 -22942.931 338.59787 338.59787 44323.606 44323.606 -2880.1427 -2880.1427 28000 -22773.757 -22773.757 -22944.364 -22944.364 330.0509 330.0509 44253.589 44253.589 -216.07765 -216.07765 Loop time of 1308.73 on 1 procs for 1000 steps with 4000 atoms Performance: 0.066 ns/day, 363.535 hours/ns, 0.764 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1308.5 | 1308.5 | 1308.5 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056641 | 0.056641 | 0.056641 | 0.0 | 0.00 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.19464 | 0.19464 | 0.19464 | 0.0 | 0.01 Other | | 0.01827 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 421104 ave 421104 max 421104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 421104 Ave neighs/atom = 105.276 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.661807636738, Press = 1.24404907335784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22773.757 -22773.757 -22944.364 -22944.364 330.0509 330.0509 44253.589 44253.589 -216.07765 -216.07765 29000 -22769.06 -22769.06 -22942.265 -22942.265 335.07727 335.07727 44213.876 44213.876 1707.7298 1707.7298 Loop time of 1307.52 on 1 procs for 1000 steps with 4000 atoms Performance: 0.066 ns/day, 363.201 hours/ns, 0.765 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1307.2 | 1307.2 | 1307.2 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036388 | 0.036388 | 0.036388 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.215 | 0.215 | 0.215 | 0.0 | 0.02 Other | | 0.03835 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424122 ave 424122 max 424122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424122 Ave neighs/atom = 106.031 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.646968180322, Press = -0.165643949497223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22769.06 -22769.06 -22942.265 -22942.265 335.07727 335.07727 44213.876 44213.876 1707.7298 1707.7298 30000 -22773.655 -22773.655 -22945.015 -22945.015 331.50739 331.50739 44243.353 44243.353 123.53388 123.53388 Loop time of 1321.53 on 1 procs for 1000 steps with 4000 atoms Performance: 0.065 ns/day, 367.091 hours/ns, 0.757 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1321.2 | 1321.2 | 1321.2 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076443 | 0.076443 | 0.076443 | 0.0 | 0.01 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.1971 | 0.1971 | 0.1971 | 0.0 | 0.01 Other | | 0.01828 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426098 ave 426098 max 426098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426098 Ave neighs/atom = 106.525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.711896530683, Press = -1.6905338321599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22773.655 -22773.655 -22945.015 -22945.015 331.50739 331.50739 44243.353 44243.353 123.53388 123.53388 31000 -22768.561 -22768.561 -22940.539 -22940.539 332.70432 332.70432 44275.402 44275.402 -648.90022 -648.90022 Loop time of 1305.18 on 1 procs for 1000 steps with 4000 atoms Performance: 0.066 ns/day, 362.549 hours/ns, 0.766 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1304.9 | 1304.9 | 1304.9 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036308 | 0.036308 | 0.036308 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23523 | 0.23523 | 0.23523 | 0.0 | 0.02 Other | | 0.01828 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424878 ave 424878 max 424878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424878 Ave neighs/atom = 106.219 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.686817293674, Press = -1.43974049372008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22768.561 -22768.561 -22940.539 -22940.539 332.70432 332.70432 44275.402 44275.402 -648.90022 -648.90022 32000 -22774.032 -22774.032 -22942.803 -22942.803 326.49773 326.49773 44254.392 44254.392 -63.300245 -63.300245 Loop time of 1304.01 on 1 procs for 1000 steps with 4000 atoms Performance: 0.066 ns/day, 362.224 hours/ns, 0.767 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1303.7 | 1303.7 | 1303.7 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096332 | 0.096332 | 0.096332 | 0.0 | 0.01 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.18361 | 0.18361 | 0.18361 | 0.0 | 0.01 Other | | 0.0181 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423374 ave 423374 max 423374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423374 Ave neighs/atom = 105.844 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.678051893552, Press = 0.0389515245400567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22774.032 -22774.032 -22942.803 -22942.803 326.49773 326.49773 44254.392 44254.392 -63.300245 -63.300245 33000 -22776.593 -22776.593 -22949.112 -22949.112 333.74818 333.74818 44213.505 44213.505 1053.1395 1053.1395 Loop time of 1308.71 on 1 procs for 1000 steps with 4000 atoms Performance: 0.066 ns/day, 363.530 hours/ns, 0.764 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1308.4 | 1308.4 | 1308.4 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056112 | 0.056112 | 0.056112 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21481 | 0.21481 | 0.21481 | 0.0 | 0.02 Other | | 0.0184 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424504 ave 424504 max 424504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424504 Ave neighs/atom = 106.126 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.657793376527, Press = -0.00825772196577059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22776.593 -22776.593 -22949.112 -22949.112 333.74818 333.74818 44213.505 44213.505 1053.1395 1053.1395 34000 -22769.898 -22769.898 -22944.226 -22944.226 337.24994 337.24994 44251.356 44251.356 10.962199 10.962199 Loop time of 1326.52 on 1 procs for 1000 steps with 4000 atoms Performance: 0.065 ns/day, 368.479 hours/ns, 0.754 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1326.3 | 1326.3 | 1326.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036655 | 0.036655 | 0.036655 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19552 | 0.19552 | 0.19552 | 0.0 | 0.01 Other | | 0.03833 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425844 ave 425844 max 425844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425844 Ave neighs/atom = 106.461 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.618518108994, Press = -2.62762481909358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22769.898 -22769.898 -22944.226 -22944.226 337.24994 337.24994 44251.356 44251.356 10.962199 10.962199 35000 -22769.258 -22769.258 -22945.648 -22945.648 341.23826 341.23826 44366.996 44366.996 -4862.9653 -4862.9653 Loop time of 1293.47 on 1 procs for 1000 steps with 4000 atoms Performance: 0.067 ns/day, 359.297 hours/ns, 0.773 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1293.1 | 1293.1 | 1293.1 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056331 | 0.056331 | 0.056331 | 0.0 | 0.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.25458 | 0.25458 | 0.25458 | 0.0 | 0.02 Other | | 0.01822 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424752 ave 424752 max 424752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424752 Ave neighs/atom = 106.188 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.619933843978, Press = -0.654184384375728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22769.258 -22769.258 -22945.648 -22945.648 341.23826 341.23826 44366.996 44366.996 -4862.9653 -4862.9653 36000 -22772.221 -22772.221 -22945.874 -22945.874 335.94413 335.94413 44246.262 44246.262 22.845497 22.845497 Loop time of 1307.99 on 1 procs for 1000 steps with 4000 atoms Performance: 0.066 ns/day, 363.330 hours/ns, 0.765 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1307.7 | 1307.7 | 1307.7 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066726 | 0.066726 | 0.066726 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22083 | 0.22083 | 0.22083 | 0.0 | 0.02 Other | | 0.03819 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 419618 ave 419618 max 419618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419618 Ave neighs/atom = 104.904 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.684198713558, Press = 1.55148336172581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22772.221 -22772.221 -22945.874 -22945.874 335.94413 335.94413 44246.262 44246.262 22.845497 22.845497 37000 -22772.642 -22772.642 -22944.198 -22944.198 331.88567 331.88567 44224.775 44224.775 1061.6486 1061.6486 Loop time of 1375.9 on 1 procs for 1000 steps with 4000 atoms Performance: 0.063 ns/day, 382.195 hours/ns, 0.727 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1375.6 | 1375.6 | 1375.6 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038333 | 0.038333 | 0.038333 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21901 | 0.21901 | 0.21901 | 0.0 | 0.02 Other | | 0.01889 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424838 ave 424838 max 424838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424838 Ave neighs/atom = 106.21 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.658509604854, Press = -0.519218227338031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22772.642 -22772.642 -22944.198 -22944.198 331.88567 331.88567 44224.775 44224.775 1061.6486 1061.6486 38000 -22770.136 -22770.136 -22945.367 -22945.367 338.99536 338.99536 44249.398 44249.398 -9.8468606 -9.8468606 Loop time of 1382.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.062 ns/day, 384.011 hours/ns, 0.723 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1382.1 | 1382.1 | 1382.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059483 | 0.059483 | 0.059483 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2112 | 0.2112 | 0.2112 | 0.0 | 0.02 Other | | 0.01948 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425506 ave 425506 max 425506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425506 Ave neighs/atom = 106.376 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.691781694448, Press = -1.76879366706212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22770.136 -22770.136 -22945.367 -22945.367 338.99536 338.99536 44249.398 44249.398 -9.8468606 -9.8468606 39000 -22776.962 -22776.962 -22945.693 -22945.693 326.42103 326.42103 44298.72 44298.72 -2238.705 -2238.705 Loop time of 1295.51 on 1 procs for 1000 steps with 4000 atoms Performance: 0.067 ns/day, 359.863 hours/ns, 0.772 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1295.2 | 1295.2 | 1295.2 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058383 | 0.058383 | 0.058383 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22106 | 0.22106 | 0.22106 | 0.0 | 0.02 Other | | 0.01931 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424460 ave 424460 max 424460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424460 Ave neighs/atom = 106.115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.673214112556, Press = -1.18737382872945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22776.962 -22776.962 -22945.693 -22945.693 326.42103 326.42103 44298.72 44298.72 -2238.705 -2238.705 40000 -22771.635 -22771.635 -22943.324 -22943.324 332.14248 332.14248 44286.47 44286.47 -1410.6407 -1410.6407 Loop time of 1223.02 on 1 procs for 1000 steps with 4000 atoms Performance: 0.071 ns/day, 339.728 hours/ns, 0.818 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1222.7 | 1222.7 | 1222.7 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036631 | 0.036631 | 0.036631 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2765 | 0.2765 | 0.2765 | 0.0 | 0.02 Other | | 0.01831 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422400 ave 422400 max 422400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422400 Ave neighs/atom = 105.6 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.629909042198, Press = 2.29493141337135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22771.635 -22771.635 -22943.324 -22943.324 332.14248 332.14248 44286.47 44286.47 -1410.6407 -1410.6407 41000 -22774.148 -22774.148 -22945.576 -22945.576 331.64037 331.64037 44203.16 44203.16 1769.0472 1769.0472 Loop time of 1213.02 on 1 procs for 1000 steps with 4000 atoms Performance: 0.071 ns/day, 336.951 hours/ns, 0.824 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1212.8 | 1212.8 | 1212.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046364 | 0.046364 | 0.046364 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20456 | 0.20456 | 0.20456 | 0.0 | 0.02 Other | | 0.01819 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422792 ave 422792 max 422792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422792 Ave neighs/atom = 105.698 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.556260713373, Press = 0.235864232163417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22774.148 -22774.148 -22945.576 -22945.576 331.64037 331.64037 44203.16 44203.16 1769.0472 1769.0472 42000 -22768.704 -22768.704 -22941.591 -22941.591 334.46233 334.46233 44250.594 44250.594 285.91625 285.91625 Loop time of 1225.59 on 1 procs for 1000 steps with 4000 atoms Performance: 0.070 ns/day, 340.442 hours/ns, 0.816 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1225.3 | 1225.3 | 1225.3 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036541 | 0.036541 | 0.036541 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26885 | 0.26885 | 0.26885 | 0.0 | 0.02 Other | | 0.03407 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426672 ave 426672 max 426672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426672 Ave neighs/atom = 106.668 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.52282768891, Press = -1.30733813562976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22768.704 -22768.704 -22941.591 -22941.591 334.46233 334.46233 44250.594 44250.594 285.91625 285.91625 43000 -22777.289 -22777.289 -22949.12 -22949.12 332.41886 332.41886 44289.556 44289.556 -2130.3114 -2130.3114 Loop time of 1203.52 on 1 procs for 1000 steps with 4000 atoms Performance: 0.072 ns/day, 334.311 hours/ns, 0.831 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1203.3 | 1203.3 | 1203.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036323 | 0.036323 | 0.036323 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17473 | 0.17473 | 0.17473 | 0.0 | 0.01 Other | | 0.01826 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424670 ave 424670 max 424670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424670 Ave neighs/atom = 106.168 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.508342244742, Press = -0.493770078094885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22777.289 -22777.289 -22949.12 -22949.12 332.41886 332.41886 44289.556 44289.556 -2130.3114 -2130.3114 44000 -22771.016 -22771.016 -22942.93 -22942.93 332.57953 332.57953 44252.872 44252.872 3.5281779 3.5281779 Loop time of 1252.71 on 1 procs for 1000 steps with 4000 atoms Performance: 0.069 ns/day, 347.976 hours/ns, 0.798 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1252.4 | 1252.4 | 1252.4 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05867 | 0.05867 | 0.05867 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24139 | 0.24139 | 0.24139 | 0.0 | 0.02 Other | | 0.0193 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422592 ave 422592 max 422592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422592 Ave neighs/atom = 105.648 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.491137317769, Press = 0.690368907094163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22771.016 -22771.016 -22942.93 -22942.93 332.57953 332.57953 44252.872 44252.872 3.5281779 3.5281779 45000 -22773.926 -22773.926 -22949.635 -22949.635 339.92108 339.92108 44202.37 44202.37 1498.7241 1498.7241 Loop time of 1269.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.068 ns/day, 352.563 hours/ns, 0.788 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1268.9 | 1268.9 | 1268.9 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058846 | 0.058846 | 0.058846 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22982 | 0.22982 | 0.22982 | 0.0 | 0.02 Other | | 0.01925 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424724 ave 424724 max 424724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424724 Ave neighs/atom = 106.181 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.490793979854, Press = -0.173800502347143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22773.926 -22773.926 -22949.635 -22949.635 339.92108 339.92108 44202.37 44202.37 1498.7241 1498.7241 46000 -22777.917 -22777.917 -22948.284 -22948.284 329.58668 329.58668 44235.84 44235.84 142.25395 142.25395 Loop time of 1206 on 1 procs for 1000 steps with 4000 atoms Performance: 0.072 ns/day, 335.001 hours/ns, 0.829 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1205.8 | 1205.8 | 1205.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036428 | 0.036428 | 0.036428 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17431 | 0.17431 | 0.17431 | 0.0 | 0.01 Other | | 0.01813 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426374 ave 426374 max 426374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426374 Ave neighs/atom = 106.594 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.474021229318, Press = -2.06120707408697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22777.917 -22777.917 -22948.284 -22948.284 329.58668 329.58668 44235.84 44235.84 142.25395 142.25395 47000 -22770.39 -22770.39 -22942.957 -22942.957 333.8416 333.8416 44321.493 44321.493 -2862.0639 -2862.0639 Loop time of 1210.52 on 1 procs for 1000 steps with 4000 atoms Performance: 0.071 ns/day, 336.255 hours/ns, 0.826 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1210.2 | 1210.2 | 1210.2 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056369 | 0.056369 | 0.056369 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23419 | 0.23419 | 0.23419 | 0.0 | 0.02 Other | | 0.01822 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425126 ave 425126 max 425126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425126 Ave neighs/atom = 106.281 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.441397782759, Press = -0.71451610089146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22770.39 -22770.39 -22942.957 -22942.957 333.8416 333.8416 44321.493 44321.493 -2862.0639 -2862.0639 48000 -22776.811 -22776.811 -22947.136 -22947.136 329.50548 329.50548 44242.861 44242.861 -19.285637 -19.285637 Loop time of 1225.45 on 1 procs for 1000 steps with 4000 atoms Performance: 0.071 ns/day, 340.402 hours/ns, 0.816 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1225.2 | 1225.2 | 1225.2 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05639 | 0.05639 | 0.05639 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19413 | 0.19413 | 0.19413 | 0.0 | 0.02 Other | | 0.01822 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 421782 ave 421782 max 421782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 421782 Ave neighs/atom = 105.445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.384716659857, Press = 0.575201328914072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22776.811 -22776.811 -22947.136 -22947.136 329.50548 329.50548 44242.861 44242.861 -19.285637 -19.285637 49000 -22771.915 -22771.915 -22943.983 -22943.983 332.87812 332.87812 44233.339 44233.339 676.61906 676.61906 Loop time of 1220.94 on 1 procs for 1000 steps with 4000 atoms Performance: 0.071 ns/day, 339.149 hours/ns, 0.819 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1220.6 | 1220.6 | 1220.6 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056221 | 0.056221 | 0.056221 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2348 | 0.2348 | 0.2348 | 0.0 | 0.02 Other | | 0.01826 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425024 ave 425024 max 425024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425024 Ave neighs/atom = 106.256 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.332764812015, Press = -0.276457018376513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22771.915 -22771.915 -22943.983 -22943.983 332.87812 332.87812 44233.339 44233.339 676.61906 676.61906 50000 -22776.012 -22776.012 -22947.59 -22947.59 331.92926 331.92926 44260.105 44260.105 -768.9796 -768.9796 Loop time of 1216.63 on 1 procs for 1000 steps with 4000 atoms Performance: 0.071 ns/day, 337.953 hours/ns, 0.822 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1216.4 | 1216.4 | 1216.4 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056337 | 0.056337 | 0.056337 | 0.0 | 0.00 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.1939 | 0.1939 | 0.1939 | 0.0 | 0.02 Other | | 0.01813 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425416 ave 425416 max 425416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425416 Ave neighs/atom = 106.354 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.311802301956, Press = -0.962759191484949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -22776.012 -22776.012 -22947.59 -22947.59 331.92926 331.92926 44260.105 44260.105 -768.9796 -768.9796 51000 -22772.246 -22772.246 -22947.094 -22947.094 338.25566 338.25566 44282.146 44282.146 -1585.3239 -1585.3239 Loop time of 1217.75 on 1 procs for 1000 steps with 4000 atoms Performance: 0.071 ns/day, 338.263 hours/ns, 0.821 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1217.4 | 1217.4 | 1217.4 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037012 | 0.037012 | 0.037012 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24413 | 0.24413 | 0.24413 | 0.0 | 0.02 Other | | 0.03817 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424220 ave 424220 max 424220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424220 Ave neighs/atom = 106.055 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.343926368581, Press = 0.643958298723909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -22772.246 -22772.246 -22947.094 -22947.094 338.25566 338.25566 44282.146 44282.146 -1585.3239 -1585.3239 52000 -22775.213 -22775.213 -22946.004 -22946.004 330.40825 330.40825 44186.321 44186.321 2382.3185 2382.3185 Loop time of 1205.81 on 1 procs for 1000 steps with 4000 atoms Performance: 0.072 ns/day, 334.948 hours/ns, 0.829 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1205.6 | 1205.6 | 1205.6 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036243 | 0.036243 | 0.036243 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15463 | 0.15463 | 0.15463 | 0.0 | 0.01 Other | | 0.01816 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423728 ave 423728 max 423728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423728 Ave neighs/atom = 105.932 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.331885027086, Press = 0.485846190259521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -22775.213 -22775.213 -22946.004 -22946.004 330.40825 330.40825 44186.321 44186.321 2382.3185 2382.3185 53000 -22771.722 -22771.722 -22941.769 -22941.769 328.96731 328.96731 44221.515 44221.515 1356.5066 1356.5066 Loop time of 1202.56 on 1 procs for 1000 steps with 4000 atoms Performance: 0.072 ns/day, 334.043 hours/ns, 0.832 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1202.3 | 1202.3 | 1202.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03645 | 0.03645 | 0.03645 | 0.0 | 0.00 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.23491 | 0.23491 | 0.23491 | 0.0 | 0.02 Other | | 0.01822 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427238 ave 427238 max 427238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427238 Ave neighs/atom = 106.809 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.319252638803, Press = -1.59452476639023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -22771.722 -22771.722 -22941.769 -22941.769 328.96731 328.96731 44221.515 44221.515 1356.5066 1356.5066 54000 -22767.876 -22767.876 -22943.381 -22943.381 339.52788 339.52788 44298.896 44298.896 -1874.0796 -1874.0796 Loop time of 1212 on 1 procs for 1000 steps with 4000 atoms Performance: 0.071 ns/day, 336.666 hours/ns, 0.825 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1211.7 | 1211.7 | 1211.7 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036316 | 0.036316 | 0.036316 | 0.0 | 0.00 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19486 | 0.19486 | 0.19486 | 0.0 | 0.02 Other | | 0.01826 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425972 ave 425972 max 425972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425972 Ave neighs/atom = 106.493 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.333035135781, Press = -0.633928098331041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -22767.876 -22767.876 -22943.381 -22943.381 339.52788 339.52788 44298.896 44298.896 -1874.0796 -1874.0796 55000 -22775.168 -22775.168 -22947.943 -22947.943 334.24576 334.24576 44256.389 44256.389 -614.8912 -614.8912 Loop time of 1215.72 on 1 procs for 1000 steps with 4000 atoms Performance: 0.071 ns/day, 337.700 hours/ns, 0.823 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1215.5 | 1215.5 | 1215.5 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05642 | 0.05642 | 0.05642 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.174 | 0.174 | 0.174 | 0.0 | 0.01 Other | | 0.03812 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422866 ave 422866 max 422866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422866 Ave neighs/atom = 105.716 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.355304235935, Press = 0.316785855576525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -22775.168 -22775.168 -22947.943 -22947.943 334.24576 334.24576 44256.389 44256.389 -614.8912 -614.8912 56000 -22770.837 -22770.837 -22947.234 -22947.234 341.25144 341.25144 44242.4 44242.4 101.66322 101.66322 Loop time of 1232.38 on 1 procs for 1000 steps with 4000 atoms Performance: 0.070 ns/day, 342.328 hours/ns, 0.811 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1232.1 | 1232.1 | 1232.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036672 | 0.036672 | 0.036672 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20455 | 0.20455 | 0.20455 | 0.0 | 0.02 Other | | 0.01822 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424192 ave 424192 max 424192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424192 Ave neighs/atom = 106.048 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 44248.3709144492 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0