# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.6133156493306164*${_u_distance} variable latticeconst_converted equal 3.6133156493306164*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61331564933062 Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133156 36.133156 36.133156) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KangSaLee_2009_ZrAgCu__MO_813575892799_000 pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47175.6297173106 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6297173106/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6297173106/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6297173106/(1*1*${_u_distance}) variable V0_metal equal 47175.6297173106/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47175.6297173106*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47175.6297173106 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13998.129 -13998.129 -14160 -14160 313.15 313.15 47175.63 47175.63 3664.9628 3664.9628 1000 -13827.921 -13827.921 -13993.569 -13993.569 320.45756 320.45756 48028.204 48028.204 -1241.1994 -1241.1994 Loop time of 116.941 on 1 procs for 1000 steps with 4000 atoms Performance: 0.739 ns/day, 32.484 hours/ns, 8.551 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.56 | 116.56 | 116.56 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077939 | 0.077939 | 0.077939 | 0.0 | 0.07 Output | 5.19e-05 | 5.19e-05 | 5.19e-05 | 0.0 | 0.00 Modify | 0.26889 | 0.26889 | 0.26889 | 0.0 | 0.23 Other | | 0.03898 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13827.921 -13827.921 -13993.569 -13993.569 320.45756 320.45756 48028.204 48028.204 -1241.1994 -1241.1994 2000 -13839.016 -13839.016 -14001.672 -14001.672 314.66872 314.66872 47992.242 47992.242 -1071.7595 -1071.7595 Loop time of 118.925 on 1 procs for 1000 steps with 4000 atoms Performance: 0.727 ns/day, 33.035 hours/ns, 8.409 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.57 | 118.57 | 118.57 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037728 | 0.037728 | 0.037728 | 0.0 | 0.03 Output | 4.82e-05 | 4.82e-05 | 4.82e-05 | 0.0 | 0.00 Modify | 0.29808 | 0.29808 | 0.29808 | 0.0 | 0.25 Other | | 0.01868 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844.00 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528374.0 ave 528374 max 528374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528374 Ave neighs/atom = 132.09350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13839.016 -13839.016 -14001.672 -14001.672 314.66872 314.66872 47992.242 47992.242 -1071.7595 -1071.7595 3000 -13835.771 -13835.771 -14001.546 -14001.546 320.70365 320.70365 47954.874 47954.874 240.854 240.854 Loop time of 127.518 on 1 procs for 1000 steps with 4000 atoms Performance: 0.678 ns/day, 35.422 hours/ns, 7.842 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.12 | 127.12 | 127.12 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038274 | 0.038274 | 0.038274 | 0.0 | 0.03 Output | 4.13e-05 | 4.13e-05 | 4.13e-05 | 0.0 | 0.00 Modify | 0.28902 | 0.28902 | 0.28902 | 0.0 | 0.23 Other | | 0.06864 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529536.0 ave 529536 max 529536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529536 Ave neighs/atom = 132.38400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13835.771 -13835.771 -14001.546 -14001.546 320.70365 320.70365 47954.874 47954.874 240.854 240.854 4000 -13835.538 -13835.538 -13997.886 -13997.886 314.07445 314.07445 47999.191 47999.191 -776.20443 -776.20443 Loop time of 125.931 on 1 procs for 1000 steps with 4000 atoms Performance: 0.686 ns/day, 34.981 hours/ns, 7.941 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.58 | 125.58 | 125.58 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076388 | 0.076388 | 0.076388 | 0.0 | 0.06 Output | 4.75e-05 | 4.75e-05 | 4.75e-05 | 0.0 | 0.00 Modify | 0.25122 | 0.25122 | 0.25122 | 0.0 | 0.20 Other | | 0.02415 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844.00 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530080.0 ave 530080 max 530080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530080 Ave neighs/atom = 132.52000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13835.538 -13835.538 -13997.886 -13997.886 314.07445 314.07445 47999.191 47999.191 -776.20443 -776.20443 5000 -13839.845 -13839.845 -13996.818 -13996.818 303.67417 303.67417 47969.938 47969.938 163.71576 163.71576 Loop time of 129.259 on 1 procs for 1000 steps with 4000 atoms Performance: 0.668 ns/day, 35.905 hours/ns, 7.736 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.9 | 128.9 | 128.9 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07831 | 0.07831 | 0.07831 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.25775 | 0.25775 | 0.25775 | 0.0 | 0.20 Other | | 0.01847 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529176.0 ave 529176 max 529176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529176 Ave neighs/atom = 132.29400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.886414153441, Press = -328.473818501123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13839.845 -13839.845 -13996.818 -13996.818 303.67417 303.67417 47969.938 47969.938 163.71576 163.71576 6000 -13832.257 -13832.257 -13998.425 -13998.425 321.46281 321.46281 47949.822 47949.822 792.22417 792.22417 Loop time of 124.28 on 1 procs for 1000 steps with 4000 atoms Performance: 0.695 ns/day, 34.522 hours/ns, 8.046 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.94 | 123.94 | 123.94 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078108 | 0.078108 | 0.078108 | 0.0 | 0.06 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.23962 | 0.23962 | 0.23962 | 0.0 | 0.19 Other | | 0.01854 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847.00 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529532.0 ave 529532 max 529532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529532 Ave neighs/atom = 132.38300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.488081522502, Press = -5.77664315178206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13832.257 -13832.257 -13998.425 -13998.425 321.46281 321.46281 47949.822 47949.822 792.22417 792.22417 7000 -13839.916 -13839.916 -13998.644 -13998.644 307.07113 307.07113 47990.871 47990.871 -555.10484 -555.10484 Loop time of 135.298 on 1 procs for 1000 steps with 4000 atoms Performance: 0.639 ns/day, 37.583 hours/ns, 7.391 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.91 | 134.91 | 134.91 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057832 | 0.057832 | 0.057832 | 0.0 | 0.04 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.31531 | 0.31531 | 0.31531 | 0.0 | 0.23 Other | | 0.01853 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530056.0 ave 530056 max 530056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530056 Ave neighs/atom = 132.51400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.919461747875, Press = 6.33444439249957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13839.916 -13839.916 -13998.644 -13998.644 307.07113 307.07113 47990.871 47990.871 -555.10484 -555.10484 8000 -13838.151 -13838.151 -13998.326 -13998.326 309.87025 309.87025 48025.588 48025.588 -1624.4256 -1624.4256 Loop time of 129.242 on 1 procs for 1000 steps with 4000 atoms Performance: 0.669 ns/day, 35.901 hours/ns, 7.737 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.86 | 128.86 | 128.86 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048146 | 0.048146 | 0.048146 | 0.0 | 0.04 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.29755 | 0.29755 | 0.29755 | 0.0 | 0.23 Other | | 0.03858 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529750.0 ave 529750 max 529750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529750 Ave neighs/atom = 132.43750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.081594732589, Press = -29.1114148900922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13838.151 -13838.151 -13998.326 -13998.326 309.87025 309.87025 48025.588 48025.588 -1624.4256 -1624.4256 9000 -13831.937 -13831.937 -13994.099 -13994.099 313.71151 313.71151 47901.848 47901.848 2548.8749 2548.8749 Loop time of 121.517 on 1 procs for 1000 steps with 4000 atoms Performance: 0.711 ns/day, 33.755 hours/ns, 8.229 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.18 | 121.18 | 121.18 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079651 | 0.079651 | 0.079651 | 0.0 | 0.07 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.22253 | 0.22253 | 0.22253 | 0.0 | 0.18 Other | | 0.0385 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529060.0 ave 529060 max 529060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529060 Ave neighs/atom = 132.26500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.445855840534, Press = -2.21842474593875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13831.937 -13831.937 -13994.099 -13994.099 313.71151 313.71151 47901.848 47901.848 2548.8749 2548.8749 10000 -13838.576 -13838.576 -13999.095 -13999.095 310.53421 310.53421 47969.812 47969.812 -35.987423 -35.987423 Loop time of 116.317 on 1 procs for 1000 steps with 4000 atoms Performance: 0.743 ns/day, 32.310 hours/ns, 8.597 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.93 | 115.93 | 115.93 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060101 | 0.060101 | 0.060101 | 0.0 | 0.05 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.30594 | 0.30594 | 0.30594 | 0.0 | 0.26 Other | | 0.0185 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529912.0 ave 529912 max 529912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529912 Ave neighs/atom = 132.47800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.656548243966, Press = 1.43518305512434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13838.576 -13838.576 -13999.095 -13999.095 310.53421 310.53421 47969.812 47969.812 -35.987423 -35.987423 11000 -13834.685 -13834.685 -13995.175 -13995.175 310.48054 310.48054 48005.272 48005.272 -661.75839 -661.75839 Loop time of 139.616 on 1 procs for 1000 steps with 4000 atoms Performance: 0.619 ns/day, 38.782 hours/ns, 7.162 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.27 | 139.27 | 139.27 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063125 | 0.063125 | 0.063125 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.26905 | 0.26905 | 0.26905 | 0.0 | 0.19 Other | | 0.01901 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529604.0 ave 529604 max 529604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529604 Ave neighs/atom = 132.40100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.703434666559, Press = -4.67225313801631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13834.685 -13834.685 -13995.175 -13995.175 310.48054 310.48054 48005.272 48005.272 -661.75839 -661.75839 12000 -13835.918 -13835.918 -13997.004 -13997.004 311.63286 311.63286 47956.235 47956.235 524.88485 524.88485 Loop time of 118.212 on 1 procs for 1000 steps with 4000 atoms Performance: 0.731 ns/day, 32.837 hours/ns, 8.459 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.9 | 117.9 | 117.9 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057728 | 0.057728 | 0.057728 | 0.0 | 0.05 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.2203 | 0.2203 | 0.2203 | 0.0 | 0.19 Other | | 0.03871 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529072.0 ave 529072 max 529072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529072 Ave neighs/atom = 132.26800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.382134622015, Press = -4.99831641711634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13835.918 -13835.918 -13997.004 -13997.004 311.63286 311.63286 47956.235 47956.235 524.88485 524.88485 13000 -13837.7 -13837.7 -13999.173 -13999.173 312.37992 312.37992 47966.828 47966.828 39.87907 39.87907 Loop time of 120.937 on 1 procs for 1000 steps with 4000 atoms Performance: 0.714 ns/day, 33.594 hours/ns, 8.269 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.61 | 120.61 | 120.61 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037544 | 0.037544 | 0.037544 | 0.0 | 0.03 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.25239 | 0.25239 | 0.25239 | 0.0 | 0.21 Other | | 0.03846 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529584.0 ave 529584 max 529584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529584 Ave neighs/atom = 132.39600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.374901421439, Press = 1.02800515732431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13837.7 -13837.7 -13999.173 -13999.173 312.37992 312.37992 47966.828 47966.828 39.87907 39.87907 14000 -13835.661 -13835.661 -13995.548 -13995.548 309.31226 309.31226 48020.567 48020.567 -1005.1646 -1005.1646 Loop time of 119.57 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.214 hours/ns, 8.363 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.3 | 119.3 | 119.3 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03806 | 0.03806 | 0.03806 | 0.0 | 0.03 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.18244 | 0.18244 | 0.18244 | 0.0 | 0.15 Other | | 0.04836 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529618.0 ave 529618 max 529618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529618 Ave neighs/atom = 132.40450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.496612455747, Press = -4.30960751569896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13835.661 -13835.661 -13995.548 -13995.548 309.31226 309.31226 48020.567 48020.567 -1005.1646 -1005.1646 15000 -13837.666 -13837.666 -13996.222 -13996.222 306.73694 306.73694 47910.877 47910.877 2039.6683 2039.6683 Loop time of 122.727 on 1 procs for 1000 steps with 4000 atoms Performance: 0.704 ns/day, 34.091 hours/ns, 8.148 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.31 | 122.31 | 122.31 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076114 | 0.076114 | 0.076114 | 0.0 | 0.06 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.32486 | 0.32486 | 0.32486 | 0.0 | 0.26 Other | | 0.01863 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529110.0 ave 529110 max 529110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529110 Ave neighs/atom = 132.27750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.575491383204, Press = -5.73370652636595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13837.666 -13837.666 -13996.222 -13996.222 306.73694 306.73694 47910.877 47910.877 2039.6683 2039.6683 16000 -13835.037 -13835.037 -13996.937 -13996.937 313.20758 313.20758 47956.141 47956.141 721.30737 721.30737 Loop time of 119.187 on 1 procs for 1000 steps with 4000 atoms Performance: 0.725 ns/day, 33.108 hours/ns, 8.390 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.88 | 118.88 | 118.88 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038697 | 0.038697 | 0.038697 | 0.0 | 0.03 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.24957 | 0.24957 | 0.24957 | 0.0 | 0.21 Other | | 0.0187 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847.00 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529984.0 ave 529984 max 529984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529984 Ave neighs/atom = 132.49600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.530685612895, Press = 3.27953386164077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13835.037 -13835.037 -13996.937 -13996.937 313.20758 313.20758 47956.141 47956.141 721.30737 721.30737 17000 -13840.059 -13840.059 -13999.414 -13999.414 308.28206 308.28206 47985.811 47985.811 -555.77338 -555.77338 Loop time of 112.878 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.355 hours/ns, 8.859 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.53 | 112.53 | 112.53 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038284 | 0.038284 | 0.038284 | 0.0 | 0.03 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.2938 | 0.2938 | 0.2938 | 0.0 | 0.26 Other | | 0.01863 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529874.0 ave 529874 max 529874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529874 Ave neighs/atom = 132.46850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.657265679848, Press = -2.2774345951526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13840.059 -13840.059 -13999.414 -13999.414 308.28206 308.28206 47985.811 47985.811 -555.77338 -555.77338 18000 -13834.753 -13834.753 -13999.971 -13999.971 319.62466 319.62466 47965.435 47965.435 86.33238 86.33238 Loop time of 113.046 on 1 procs for 1000 steps with 4000 atoms Performance: 0.764 ns/day, 31.402 hours/ns, 8.846 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.68 | 112.68 | 112.68 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068335 | 0.068335 | 0.068335 | 0.0 | 0.06 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.28293 | 0.28293 | 0.28293 | 0.0 | 0.25 Other | | 0.01878 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529526.0 ave 529526 max 529526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529526 Ave neighs/atom = 132.38150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.722181090359, Press = -2.67261707800275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13834.753 -13834.753 -13999.971 -13999.971 319.62466 319.62466 47965.435 47965.435 86.33238 86.33238 19000 -13840.874 -13840.874 -14002.045 -14002.045 311.79664 311.79664 47959.59 47959.59 -47.787775 -47.787775 Loop time of 115.442 on 1 procs for 1000 steps with 4000 atoms Performance: 0.748 ns/day, 32.067 hours/ns, 8.662 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.2 | 115.2 | 115.2 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037891 | 0.037891 | 0.037891 | 0.0 | 0.03 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.18333 | 0.18333 | 0.18333 | 0.0 | 0.16 Other | | 0.01877 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529952.0 ave 529952 max 529952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529952 Ave neighs/atom = 132.48800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.650871804073, Press = 0.576058344043336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13840.874 -13840.874 -14002.045 -14002.045 311.79664 311.79664 47959.59 47959.59 -47.787775 -47.787775 20000 -13835.533 -13835.533 -13998.45 -13998.45 315.17317 315.17317 48003.258 48003.258 -865.86113 -865.86113 Loop time of 110.586 on 1 procs for 1000 steps with 4000 atoms Performance: 0.781 ns/day, 30.718 hours/ns, 9.043 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.25 | 110.25 | 110.25 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057802 | 0.057802 | 0.057802 | 0.0 | 0.05 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.26484 | 0.26484 | 0.26484 | 0.0 | 0.24 Other | | 0.01858 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530112.0 ave 530112 max 530112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530112 Ave neighs/atom = 132.52800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.518788691007, Press = -2.25934825354276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13835.533 -13835.533 -13998.45 -13998.45 315.17317 315.17317 48003.258 48003.258 -865.86113 -865.86113 21000 -13840.063 -13840.063 -13998.422 -13998.422 306.35665 306.35665 47918.336 47918.336 1527.324 1527.324 Loop time of 111.579 on 1 procs for 1000 steps with 4000 atoms Performance: 0.774 ns/day, 30.994 hours/ns, 8.962 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.3 | 111.3 | 111.3 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037713 | 0.037713 | 0.037713 | 0.0 | 0.03 Output | 6.33e-05 | 6.33e-05 | 6.33e-05 | 0.0 | 0.00 Modify | 0.2221 | 0.2221 | 0.2221 | 0.0 | 0.20 Other | | 0.01846 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529314.0 ave 529314 max 529314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529314 Ave neighs/atom = 132.32850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.482905723356, Press = -1.42409288615347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13840.063 -13840.063 -13998.422 -13998.422 306.35665 306.35665 47918.336 47918.336 1527.324 1527.324 22000 -13831.264 -13831.264 -13999.449 -13999.449 325.36573 325.36573 47999.792 47999.792 -677.8737 -677.8737 Loop time of 101.665 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.240 hours/ns, 9.836 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.43 | 101.43 | 101.43 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037634 | 0.037634 | 0.037634 | 0.0 | 0.04 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.1818 | 0.1818 | 0.1818 | 0.0 | 0.18 Other | | 0.01834 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530192.0 ave 530192 max 530192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530192 Ave neighs/atom = 132.54800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.543279064989, Press = 1.51830792308544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13831.264 -13831.264 -13999.449 -13999.449 325.36573 325.36573 47999.792 47999.792 -677.8737 -677.8737 23000 -13837.103 -13837.103 -13998.593 -13998.593 312.41189 312.41189 48011.1 48011.1 -1110.4751 -1110.4751 Loop time of 105.249 on 1 procs for 1000 steps with 4000 atoms Performance: 0.821 ns/day, 29.236 hours/ns, 9.501 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.03 | 105.03 | 105.03 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038011 | 0.038011 | 0.038011 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16246 | 0.16246 | 0.16246 | 0.0 | 0.15 Other | | 0.01851 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529828.0 ave 529828 max 529828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529828 Ave neighs/atom = 132.45700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.561103802135, Press = -2.56716676025733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13837.103 -13837.103 -13998.593 -13998.593 312.41189 312.41189 48011.1 48011.1 -1110.4751 -1110.4751 24000 -13828.329 -13828.329 -13994.631 -13994.631 321.72367 321.72367 47947.141 47947.141 1256.9128 1256.9128 Loop time of 104.361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.828 ns/day, 28.989 hours/ns, 9.582 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.06 | 104.06 | 104.06 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058254 | 0.058254 | 0.058254 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.20441 | 0.20441 | 0.20441 | 0.0 | 0.20 Other | | 0.03855 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529398.0 ave 529398 max 529398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529398 Ave neighs/atom = 132.34950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.62801368917, Press = -2.96645207393608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13828.329 -13828.329 -13994.631 -13994.631 321.72367 321.72367 47947.141 47947.141 1256.9128 1256.9128 25000 -13837.247 -13837.247 -13996.966 -13996.966 308.98616 308.98616 47960.411 47960.411 300.13245 300.13245 Loop time of 101.542 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.206 hours/ns, 9.848 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.3 | 101.3 | 101.3 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058361 | 0.058361 | 0.058361 | 0.0 | 0.06 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.1653 | 0.1653 | 0.1653 | 0.0 | 0.16 Other | | 0.01868 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529302.0 ave 529302 max 529302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529302 Ave neighs/atom = 132.32550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.65553004186, Press = 1.31920608681205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13837.247 -13837.247 -13996.966 -13996.966 308.98616 308.98616 47960.411 47960.411 300.13245 300.13245 26000 -13835.831 -13835.831 -13996.015 -13996.015 309.88724 309.88724 48020.745 48020.745 -1168.7921 -1168.7921 Loop time of 95.5775 on 1 procs for 1000 steps with 4000 atoms Performance: 0.904 ns/day, 26.549 hours/ns, 10.463 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.263 | 95.263 | 95.263 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037971 | 0.037971 | 0.037971 | 0.0 | 0.04 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.23833 | 0.23833 | 0.23833 | 0.0 | 0.25 Other | | 0.03856 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529618.0 ave 529618 max 529618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529618 Ave neighs/atom = 132.40450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.666250448164, Press = -1.46346230599393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13835.831 -13835.831 -13996.015 -13996.015 309.88724 309.88724 48020.745 48020.745 -1168.7921 -1168.7921 27000 -13842.589 -13842.589 -14002.246 -14002.246 308.86834 308.86834 47913.667 47913.667 1159.6917 1159.6917 Loop time of 97.0535 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.959 hours/ns, 10.304 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.773 | 96.773 | 96.773 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057911 | 0.057911 | 0.057911 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18418 | 0.18418 | 0.18418 | 0.0 | 0.19 Other | | 0.03851 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529150.0 ave 529150 max 529150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529150 Ave neighs/atom = 132.28750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.551746065073, Press = -2.5723785191578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13842.589 -13842.589 -14002.246 -14002.246 308.86834 308.86834 47913.667 47913.667 1159.6917 1159.6917 28000 -13836.387 -13836.387 -14001.344 -14001.344 319.12023 319.12023 47969.902 47969.902 -180.12073 -180.12073 Loop time of 97.433 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.065 hours/ns, 10.263 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.104 | 97.104 | 97.104 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077791 | 0.077791 | 0.077791 | 0.0 | 0.08 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.23289 | 0.23289 | 0.23289 | 0.0 | 0.24 Other | | 0.01858 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846.00 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530180.0 ave 530180 max 530180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530180 Ave neighs/atom = 132.54500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.535252230691, Press = 0.500514711241452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13836.387 -13836.387 -14001.344 -14001.344 319.12023 319.12023 47969.902 47969.902 -180.12073 -180.12073 29000 -13833.155 -13833.155 -13998.991 -13998.991 320.82117 320.82117 48024.023 48024.023 -1393.7766 -1393.7766 Loop time of 99.9697 on 1 procs for 1000 steps with 4000 atoms Performance: 0.864 ns/day, 27.769 hours/ns, 10.003 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.63 | 99.63 | 99.63 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077871 | 0.077871 | 0.077871 | 0.0 | 0.08 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.22361 | 0.22361 | 0.22361 | 0.0 | 0.22 Other | | 0.0387 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529996.0 ave 529996 max 529996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529996 Ave neighs/atom = 132.49900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.508954624976, Press = -1.14708989950347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13833.155 -13833.155 -13998.991 -13998.991 320.82117 320.82117 48024.023 48024.023 -1393.7766 -1393.7766 30000 -13841.195 -13841.195 -14004.248 -14004.248 315.43701 315.43701 47944.428 47944.428 124.40173 124.40173 Loop time of 96.5967 on 1 procs for 1000 steps with 4000 atoms Performance: 0.894 ns/day, 26.832 hours/ns, 10.352 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.334 | 96.334 | 96.334 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037884 | 0.037884 | 0.037884 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.20676 | 0.20676 | 0.20676 | 0.0 | 0.21 Other | | 0.01837 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844.00 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529384.0 ave 529384 max 529384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529384 Ave neighs/atom = 132.34600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.464001623375, Press = -1.65465262017521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13841.195 -13841.195 -14004.248 -14004.248 315.43701 315.43701 47944.428 47944.428 124.40173 124.40173 31000 -13833.571 -13833.571 -13998.245 -13998.245 318.57184 318.57184 47962.258 47962.258 384.39336 384.39336 Loop time of 96.807 on 1 procs for 1000 steps with 4000 atoms Performance: 0.892 ns/day, 26.891 hours/ns, 10.330 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.55 | 96.55 | 96.55 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039158 | 0.039158 | 0.039158 | 0.0 | 0.04 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.19961 | 0.19961 | 0.19961 | 0.0 | 0.21 Other | | 0.01854 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530396.0 ave 530396 max 530396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530396 Ave neighs/atom = 132.59900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.393106871185, Press = 0.058540809859301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13833.571 -13833.571 -13998.245 -13998.245 318.57184 318.57184 47962.258 47962.258 384.39336 384.39336 32000 -13836.938 -13836.938 -13998.478 -13998.478 312.51026 312.51026 47976.485 47976.485 -88.290115 -88.290115 Loop time of 92.7795 on 1 procs for 1000 steps with 4000 atoms Performance: 0.931 ns/day, 25.772 hours/ns, 10.778 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.5 | 92.5 | 92.5 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057835 | 0.057835 | 0.057835 | 0.0 | 0.06 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.20339 | 0.20339 | 0.20339 | 0.0 | 0.22 Other | | 0.01826 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529822.0 ave 529822 max 529822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529822 Ave neighs/atom = 132.45550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.372875939051, Press = -0.709994140004467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13836.938 -13836.938 -13998.478 -13998.478 312.51026 312.51026 47976.485 47976.485 -88.290115 -88.290115 33000 -13837.917 -13837.917 -13998.973 -13998.973 311.57392 311.57392 47963.643 47963.643 123.90147 123.90147 Loop time of 94.4976 on 1 procs for 1000 steps with 4000 atoms Performance: 0.914 ns/day, 26.249 hours/ns, 10.582 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.239 | 94.239 | 94.239 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0377 | 0.0377 | 0.0377 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.18192 | 0.18192 | 0.18192 | 0.0 | 0.19 Other | | 0.03848 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529640.0 ave 529640 max 529640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529640 Ave neighs/atom = 132.41000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.43201673127, Press = -1.05563432435013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13837.917 -13837.917 -13998.973 -13998.973 311.57392 311.57392 47963.643 47963.643 123.90147 123.90147 34000 -13832.594 -13832.594 -13996.55 -13996.55 317.18582 317.18582 47984.814 47984.814 -66.009285 -66.009285 Loop time of 98.3521 on 1 procs for 1000 steps with 4000 atoms Performance: 0.878 ns/day, 27.320 hours/ns, 10.168 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.13 | 98.13 | 98.13 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038614 | 0.038614 | 0.038614 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16474 | 0.16474 | 0.16474 | 0.0 | 0.17 Other | | 0.01882 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529892.0 ave 529892 max 529892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529892 Ave neighs/atom = 132.47300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.445360150572, Press = -0.457236820613437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13832.594 -13832.594 -13996.55 -13996.55 317.18582 317.18582 47984.814 47984.814 -66.009285 -66.009285 35000 -13834.055 -13834.055 -13997.063 -13997.063 315.34967 315.34967 48030.115 48030.115 -1471.8511 -1471.8511 Loop time of 99.6775 on 1 procs for 1000 steps with 4000 atoms Performance: 0.867 ns/day, 27.688 hours/ns, 10.032 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.398 | 99.398 | 99.398 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037879 | 0.037879 | 0.037879 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.20245 | 0.20245 | 0.20245 | 0.0 | 0.20 Other | | 0.03872 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529506.0 ave 529506 max 529506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529506 Ave neighs/atom = 132.37650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.396455180291, Press = -0.873999353969073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13834.055 -13834.055 -13997.063 -13997.063 315.34967 315.34967 48030.115 48030.115 -1471.8511 -1471.8511 36000 -13836.518 -13836.518 -14000.121 -14000.121 316.50126 316.50126 47946.991 47946.991 633.69297 633.69297 Loop time of 90.3011 on 1 procs for 1000 steps with 4000 atoms Performance: 0.957 ns/day, 25.084 hours/ns, 11.074 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.084 | 90.084 | 90.084 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037574 | 0.037574 | 0.037574 | 0.0 | 0.04 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16142 | 0.16142 | 0.16142 | 0.0 | 0.18 Other | | 0.0184 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529168.0 ave 529168 max 529168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529168 Ave neighs/atom = 132.29200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.407369791263, Press = -2.94028335073932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13836.518 -13836.518 -14000.121 -14000.121 316.50126 316.50126 47946.991 47946.991 633.69297 633.69297 37000 -13828.363 -13828.363 -13994.093 -13994.093 320.61595 320.61595 47938.508 47938.508 1552.8341 1552.8341 Loop time of 87.3502 on 1 procs for 1000 steps with 4000 atoms Performance: 0.989 ns/day, 24.264 hours/ns, 11.448 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.071 | 87.071 | 87.071 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037958 | 0.037958 | 0.037958 | 0.0 | 0.04 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.20264 | 0.20264 | 0.20264 | 0.0 | 0.23 Other | | 0.03867 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529898.0 ave 529898 max 529898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529898 Ave neighs/atom = 132.47450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.467778577196, Press = 1.01824893536966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13828.363 -13828.363 -13994.093 -13994.093 320.61595 320.61595 47938.508 47938.508 1552.8341 1552.8341 38000 -13837.217 -13837.217 -14000.385 -14000.385 315.66014 315.66014 48011.533 48011.533 -1181.0412 -1181.0412 Loop time of 89.768 on 1 procs for 1000 steps with 4000 atoms Performance: 0.962 ns/day, 24.936 hours/ns, 11.140 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.518 | 89.518 | 89.518 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037771 | 0.037771 | 0.037771 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.19372 | 0.19372 | 0.19372 | 0.0 | 0.22 Other | | 0.01887 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529508.0 ave 529508 max 529508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529508 Ave neighs/atom = 132.37700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.492313454916, Press = -0.582375769945808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13837.217 -13837.217 -14000.385 -14000.385 315.66014 315.66014 48011.533 48011.533 -1181.0412 -1181.0412 39000 -13834.301 -13834.301 -13995.77 -13995.77 312.37121 312.37121 47976.77 47976.77 133.12195 133.12195 Loop time of 87.0266 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.174 hours/ns, 11.491 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.808 | 86.808 | 86.808 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037993 | 0.037993 | 0.037993 | 0.0 | 0.04 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.16273 | 0.16273 | 0.16273 | 0.0 | 0.19 Other | | 0.01831 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529628.0 ave 529628 max 529628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529628 Ave neighs/atom = 132.40700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.473210194924, Press = -1.3059723455864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13834.301 -13834.301 -13995.77 -13995.77 312.37121 312.37121 47976.77 47976.77 133.12195 133.12195 40000 -13837.5 -13837.5 -13997.082 -13997.082 308.72325 308.72325 47935.874 47935.874 1156.562 1156.562 Loop time of 80.9066 on 1 procs for 1000 steps with 4000 atoms Performance: 1.068 ns/day, 22.474 hours/ns, 12.360 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.689 | 80.689 | 80.689 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037808 | 0.037808 | 0.037808 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.1615 | 0.1615 | 0.1615 | 0.0 | 0.20 Other | | 0.0184 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529478.0 ave 529478 max 529478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529478 Ave neighs/atom = 132.36950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.455616706458, Press = -0.319622691518615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13837.5 -13837.5 -13997.082 -13997.082 308.72325 308.72325 47935.874 47935.874 1156.562 1156.562 41000 -13832.232 -13832.232 -13993.666 -13993.666 312.30498 312.30498 48025.549 48025.549 -1016.9596 -1016.9596 Loop time of 81.4239 on 1 procs for 1000 steps with 4000 atoms Performance: 1.061 ns/day, 22.618 hours/ns, 12.281 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.166 | 81.166 | 81.166 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063119 | 0.063119 | 0.063119 | 0.0 | 0.08 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.17649 | 0.17649 | 0.17649 | 0.0 | 0.22 Other | | 0.01845 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529786.0 ave 529786 max 529786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529786 Ave neighs/atom = 132.44650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.425065330514, Press = -0.374035525443296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13832.232 -13832.232 -13993.666 -13993.666 312.30498 312.30498 48025.549 48025.549 -1016.9596 -1016.9596 42000 -13834.838 -13834.838 -13998.452 -13998.452 316.52247 316.52247 47976.459 47976.459 34.042239 34.042239 Loop time of 81.0308 on 1 procs for 1000 steps with 4000 atoms Performance: 1.066 ns/day, 22.509 hours/ns, 12.341 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.812 | 80.812 | 80.812 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038023 | 0.038023 | 0.038023 | 0.0 | 0.05 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16262 | 0.16262 | 0.16262 | 0.0 | 0.20 Other | | 0.01839 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528960.0 ave 528960 max 528960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528960 Ave neighs/atom = 132.24000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.395001721207, Press = -2.48161911488526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13834.838 -13834.838 -13998.452 -13998.452 316.52247 316.52247 47976.459 47976.459 34.042239 34.042239 43000 -13834.935 -13834.935 -13995.093 -13995.093 309.83683 309.83683 47820.812 47820.812 4705.6837 4705.6837 Loop time of 92.6913 on 1 procs for 1000 steps with 4000 atoms Performance: 0.932 ns/day, 25.748 hours/ns, 10.789 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.413 | 92.413 | 92.413 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037862 | 0.037862 | 0.037862 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.22221 | 0.22221 | 0.22221 | 0.0 | 0.24 Other | | 0.01859 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844.00 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529796.0 ave 529796 max 529796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529796 Ave neighs/atom = 132.44900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.356910336969, Press = 1.52655905447872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13834.935 -13834.935 -13995.093 -13995.093 309.83683 309.83683 47820.812 47820.812 4705.6837 4705.6837 44000 -13831.88 -13831.88 -13994.5 -13994.5 314.60048 314.60048 48039.589 48039.589 -1520.2153 -1520.2153 Loop time of 108.674 on 1 procs for 1000 steps with 4000 atoms Performance: 0.795 ns/day, 30.187 hours/ns, 9.202 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.44 | 108.44 | 108.44 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037314 | 0.037314 | 0.037314 | 0.0 | 0.03 Output | 6.86e-05 | 6.86e-05 | 6.86e-05 | 0.0 | 0.00 Modify | 0.18207 | 0.18207 | 0.18207 | 0.0 | 0.17 Other | | 0.01851 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530404.0 ave 530404 max 530404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530404 Ave neighs/atom = 132.60100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.341178237777, Press = 0.438970819901562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13831.88 -13831.88 -13994.5 -13994.5 314.60048 314.60048 48039.589 48039.589 -1520.2153 -1520.2153 45000 -13836.914 -13836.914 -13998.753 -13998.753 313.08813 313.08813 47984.664 47984.664 -343.00894 -343.00894 Loop time of 104.682 on 1 procs for 1000 steps with 4000 atoms Performance: 0.825 ns/day, 29.078 hours/ns, 9.553 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.41 | 104.41 | 104.41 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037448 | 0.037448 | 0.037448 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.21761 | 0.21761 | 0.21761 | 0.0 | 0.21 Other | | 0.01843 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528782.0 ave 528782 max 528782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528782 Ave neighs/atom = 132.19550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.393833400344, Press = -1.44325048526842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13836.914 -13836.914 -13998.753 -13998.753 313.08813 313.08813 47984.664 47984.664 -343.00894 -343.00894 46000 -13834.608 -13834.608 -13996.775 -13996.775 313.72451 313.72451 47944.69 47944.69 937.42573 937.42573 Loop time of 104.579 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.050 hours/ns, 9.562 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.3 | 104.3 | 104.3 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057607 | 0.057607 | 0.057607 | 0.0 | 0.06 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.18255 | 0.18255 | 0.18255 | 0.0 | 0.17 Other | | 0.03862 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529518.0 ave 529518 max 529518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529518 Ave neighs/atom = 132.37950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.372240451998, Press = -0.00741532836488207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13834.608 -13834.608 -13996.775 -13996.775 313.72451 313.72451 47944.69 47944.69 937.42573 937.42573 47000 -13840.947 -13840.947 -13999.898 -13999.898 307.50141 307.50141 47971.903 47971.903 -220.0198 -220.0198 Loop time of 102.862 on 1 procs for 1000 steps with 4000 atoms Performance: 0.840 ns/day, 28.573 hours/ns, 9.722 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.57 | 102.57 | 102.57 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038173 | 0.038173 | 0.038173 | 0.0 | 0.04 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.23898 | 0.23898 | 0.23898 | 0.0 | 0.23 Other | | 0.01863 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529712.0 ave 529712 max 529712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529712 Ave neighs/atom = 132.42800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 47973.4390956277 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0