# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.520000003278256*${_u_distance} variable latticeconst_converted equal 3.520000003278256*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52000000327826 Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200000 35.200000 35.200000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_Wagner_2007_Ni__MO_444394830472_000 pair_coeff * * Ni #=== END kim_interactions ==================================== 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 43614.2081218568 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2081218568/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2081218568/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2081218568/(1*1*${_u_distance}) variable V0_metal equal 43614.2081218568/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2081218568*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2081218568 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17669.144 -17669.144 -17800 -17800 253.15 253.15 43614.208 43614.208 3204.665 3204.665 1000 -17523.688 -17523.688 -17656.828 -17656.828 257.56739 257.56739 44005.394 44005.394 -2357.0233 -2357.0233 Loop time of 49.5775 on 1 procs for 1000 steps with 4000 atoms Performance: 1.743 ns/day, 13.772 hours/ns, 20.170 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 | 49.333 | 49.333 | 49.333 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039748 | 0.039748 | 0.039748 | 0.0 | 0.08 Output | 6.32e-05 | 6.32e-05 | 6.32e-05 | 0.0 | 0.00 Modify | 0.18554 | 0.18554 | 0.18554 | 0.0 | 0.37 Other | | 0.01951 | | | 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: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17523.688 -17523.688 -17656.828 -17656.828 257.56739 257.56739 44005.394 44005.394 -2357.0233 -2357.0233 2000 -17532.48 -17532.48 -17661.833 -17661.833 250.24262 250.24262 43901.571 43901.571 1201.0897 1201.0897 Loop time of 49.5148 on 1 procs for 1000 steps with 4000 atoms Performance: 1.745 ns/day, 13.754 hours/ns, 20.196 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.294 | 49.294 | 49.294 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039613 | 0.039613 | 0.039613 | 0.0 | 0.08 Output | 4.06e-05 | 4.06e-05 | 4.06e-05 | 0.0 | 0.00 Modify | 0.16228 | 0.16228 | 0.16228 | 0.0 | 0.33 Other | | 0.01928 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314264.0 ave 314264 max 314264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314264 Ave neighs/atom = 78.566000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17532.48 -17532.48 -17661.833 -17661.833 250.24262 250.24262 43901.571 43901.571 1201.0897 1201.0897 3000 -17531.904 -17531.904 -17659.748 -17659.748 247.32355 247.32355 43947.965 43947.965 -366.86828 -366.86828 Loop time of 49.3211 on 1 procs for 1000 steps with 4000 atoms Performance: 1.752 ns/day, 13.700 hours/ns, 20.275 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.079 | 49.079 | 49.079 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059777 | 0.059777 | 0.059777 | 0.0 | 0.12 Output | 4.13e-05 | 4.13e-05 | 4.13e-05 | 0.0 | 0.00 Modify | 0.16178 | 0.16178 | 0.16178 | 0.0 | 0.33 Other | | 0.02005 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314510.0 ave 314510 max 314510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314510 Ave neighs/atom = 78.627500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17531.904 -17531.904 -17659.748 -17659.748 247.32355 247.32355 43947.965 43947.965 -366.86828 -366.86828 4000 -17527.718 -17527.718 -17663.584 -17663.584 262.84228 262.84228 43933.6 43933.6 102.13498 102.13498 Loop time of 51.1432 on 1 procs for 1000 steps with 4000 atoms Performance: 1.689 ns/day, 14.206 hours/ns, 19.553 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.894 | 50.894 | 50.894 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039098 | 0.039098 | 0.039098 | 0.0 | 0.08 Output | 5.52e-05 | 5.52e-05 | 5.52e-05 | 0.0 | 0.00 Modify | 0.1911 | 0.1911 | 0.1911 | 0.0 | 0.37 Other | | 0.01919 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314404.0 ave 314404 max 314404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314404 Ave neighs/atom = 78.601000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17527.718 -17527.718 -17663.584 -17663.584 262.84228 262.84228 43933.6 43933.6 102.13498 102.13498 5000 -17534.965 -17534.965 -17665.529 -17665.529 252.58521 252.58521 43944.761 43944.761 -772.73868 -772.73868 Loop time of 50.2554 on 1 procs for 1000 steps with 4000 atoms Performance: 1.719 ns/day, 13.960 hours/ns, 19.898 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.005 | 50.005 | 50.005 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039081 | 0.039081 | 0.039081 | 0.0 | 0.08 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.191 | 0.191 | 0.191 | 0.0 | 0.38 Other | | 0.02077 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314360.0 ave 314360 max 314360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314360 Ave neighs/atom = 78.590000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 249.625681289485, Press = 331.310007595797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17534.965 -17534.965 -17665.529 -17665.529 252.58521 252.58521 43944.761 43944.761 -772.73868 -772.73868 6000 -17528.845 -17528.845 -17663.742 -17663.742 260.96852 260.96852 43903.836 43903.836 1245.1206 1245.1206 Loop time of 50.8817 on 1 procs for 1000 steps with 4000 atoms Performance: 1.698 ns/day, 14.134 hours/ns, 19.653 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.599 | 50.599 | 50.599 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079619 | 0.079619 | 0.079619 | 0.0 | 0.16 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.18374 | 0.18374 | 0.18374 | 0.0 | 0.36 Other | | 0.01941 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314402.0 ave 314402 max 314402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314402 Ave neighs/atom = 78.600500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.951027853931, Press = -3.74853408439161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17528.845 -17528.845 -17663.742 -17663.742 260.96852 260.96852 43903.836 43903.836 1245.1206 1245.1206 7000 -17531.908 -17531.908 -17662.291 -17662.291 252.23578 252.23578 43969.226 43969.226 -1440.1015 -1440.1015 Loop time of 51.1844 on 1 procs for 1000 steps with 4000 atoms Performance: 1.688 ns/day, 14.218 hours/ns, 19.537 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.886 | 50.886 | 50.886 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070012 | 0.070012 | 0.070012 | 0.0 | 0.14 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.18856 | 0.18856 | 0.18856 | 0.0 | 0.37 Other | | 0.04001 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314514.0 ave 314514 max 314514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314514 Ave neighs/atom = 78.628500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.834692473033, Press = 29.1680415970953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17531.908 -17531.908 -17662.291 -17662.291 252.23578 252.23578 43969.226 43969.226 -1440.1015 -1440.1015 8000 -17531.651 -17531.651 -17665.656 -17665.656 259.24153 259.24153 43901.353 43901.353 1153.6492 1153.6492 Loop time of 49.6269 on 1 procs for 1000 steps with 4000 atoms Performance: 1.741 ns/day, 13.785 hours/ns, 20.150 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.402 | 49.402 | 49.402 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039242 | 0.039242 | 0.039242 | 0.0 | 0.08 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.1669 | 0.1669 | 0.1669 | 0.0 | 0.34 Other | | 0.01917 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314438.0 ave 314438 max 314438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314438 Ave neighs/atom = 78.609500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.150680148266, Press = -5.96586457730513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17531.651 -17531.651 -17665.656 -17665.656 259.24153 259.24153 43901.353 43901.353 1153.6492 1153.6492 9000 -17529.869 -17529.869 -17660.899 -17660.899 253.48535 253.48535 43949.619 43949.619 -389.63434 -389.63434 Loop time of 49.3152 on 1 procs for 1000 steps with 4000 atoms Performance: 1.752 ns/day, 13.699 hours/ns, 20.278 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.086 | 49.086 | 49.086 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03956 | 0.03956 | 0.03956 | 0.0 | 0.08 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.17034 | 0.17034 | 0.17034 | 0.0 | 0.35 Other | | 0.01928 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314358.0 ave 314358 max 314358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314358 Ave neighs/atom = 78.589500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.1916380476, Press = 11.0543381710013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17529.869 -17529.869 -17660.899 -17660.899 253.48535 253.48535 43949.619 43949.619 -389.63434 -389.63434 10000 -17535.85 -17535.85 -17665.513 -17665.513 250.84319 250.84319 43920.183 43920.183 352.5192 352.5192 Loop time of 49.924 on 1 procs for 1000 steps with 4000 atoms Performance: 1.731 ns/day, 13.868 hours/ns, 20.030 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.619 | 49.619 | 49.619 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039559 | 0.039559 | 0.039559 | 0.0 | 0.08 Output | 3.92e-05 | 3.92e-05 | 3.92e-05 | 0.0 | 0.00 Modify | 0.24559 | 0.24559 | 0.24559 | 0.0 | 0.49 Other | | 0.01976 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314460.0 ave 314460 max 314460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314460 Ave neighs/atom = 78.615000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.891228340786, Press = 4.04705019407804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17535.85 -17535.85 -17665.513 -17665.513 250.84319 250.84319 43920.183 43920.183 352.5192 352.5192 11000 -17532.212 -17532.212 -17661.578 -17661.578 250.26756 250.26756 43935.519 43935.519 72.524956 72.524956 Loop time of 47.5292 on 1 procs for 1000 steps with 4000 atoms Performance: 1.818 ns/day, 13.203 hours/ns, 21.040 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.302 | 47.302 | 47.302 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039646 | 0.039646 | 0.039646 | 0.0 | 0.08 Output | 5.2e-05 | 5.2e-05 | 5.2e-05 | 0.0 | 0.00 Modify | 0.16788 | 0.16788 | 0.16788 | 0.0 | 0.35 Other | | 0.01926 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314352.0 ave 314352 max 314352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314352 Ave neighs/atom = 78.588000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.944875768378, Press = 4.49895645079527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17532.212 -17532.212 -17661.578 -17661.578 250.26756 250.26756 43935.519 43935.519 72.524956 72.524956 12000 -17525.554 -17525.554 -17660.568 -17660.568 261.19254 261.19254 43932.91 43932.91 192.1801 192.1801 Loop time of 46.9033 on 1 procs for 1000 steps with 4000 atoms Performance: 1.842 ns/day, 13.029 hours/ns, 21.320 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.641 | 46.641 | 46.641 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043049 | 0.043049 | 0.043049 | 0.0 | 0.09 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.19942 | 0.19942 | 0.19942 | 0.0 | 0.43 Other | | 0.01937 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314540.0 ave 314540 max 314540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314540 Ave neighs/atom = 78.635000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.124728361156, Press = 2.72291956381978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17525.554 -17525.554 -17660.568 -17660.568 261.19254 261.19254 43932.91 43932.91 192.1801 192.1801 13000 -17532.344 -17532.344 -17663.348 -17663.348 253.43709 253.43709 43951.529 43951.529 -753.32329 -753.32329 Loop time of 46.0636 on 1 procs for 1000 steps with 4000 atoms Performance: 1.876 ns/day, 12.795 hours/ns, 21.709 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.818 | 45.818 | 45.818 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039383 | 0.039383 | 0.039383 | 0.0 | 0.09 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.18629 | 0.18629 | 0.18629 | 0.0 | 0.40 Other | | 0.02 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314530.0 ave 314530 max 314530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314530 Ave neighs/atom = 78.632500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.25257174307, Press = 4.46599230186814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17532.344 -17532.344 -17663.348 -17663.348 253.43709 253.43709 43951.529 43951.529 -753.32329 -753.32329 14000 -17528.186 -17528.186 -17660.025 -17660.025 255.05171 255.05171 43913.426 43913.426 1049.3147 1049.3147 Loop time of 45.921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.881 ns/day, 12.756 hours/ns, 21.777 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.695 | 45.695 | 45.695 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039338 | 0.039338 | 0.039338 | 0.0 | 0.09 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.16764 | 0.16764 | 0.16764 | 0.0 | 0.37 Other | | 0.01919 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314398.0 ave 314398 max 314398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314398 Ave neighs/atom = 78.599500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.320323698509, Press = -0.51349611040681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17528.186 -17528.186 -17660.025 -17660.025 255.05171 255.05171 43913.426 43913.426 1049.3147 1049.3147 15000 -17533.357 -17533.357 -17663.636 -17663.636 252.03385 252.03385 43959.79 43959.79 -1090.2288 -1090.2288 Loop time of 47.2727 on 1 procs for 1000 steps with 4000 atoms Performance: 1.828 ns/day, 13.131 hours/ns, 21.154 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.987 | 46.987 | 46.987 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039415 | 0.039415 | 0.039415 | 0.0 | 0.08 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.20685 | 0.20685 | 0.20685 | 0.0 | 0.44 Other | | 0.03956 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314580.0 ave 314580 max 314580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314580 Ave neighs/atom = 78.645000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.502175432214, Press = 5.58704585280951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17533.357 -17533.357 -17663.636 -17663.636 252.03385 252.03385 43959.79 43959.79 -1090.2288 -1090.2288 16000 -17529.051 -17529.051 -17660.169 -17660.169 253.6569 253.6569 43919.401 43919.401 739.13575 739.13575 Loop time of 47.1441 on 1 procs for 1000 steps with 4000 atoms Performance: 1.833 ns/day, 13.096 hours/ns, 21.212 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.904 | 46.904 | 46.904 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039427 | 0.039427 | 0.039427 | 0.0 | 0.08 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.18145 | 0.18145 | 0.18145 | 0.0 | 0.38 Other | | 0.01935 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314284.0 ave 314284 max 314284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314284 Ave neighs/atom = 78.571000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.408209022863, Press = -2.46744659316708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17529.051 -17529.051 -17660.169 -17660.169 253.6569 253.6569 43919.401 43919.401 739.13575 739.13575 17000 -17537.05 -17537.05 -17666.474 -17666.474 250.37902 250.37902 43949.96 43949.96 -978.39832 -978.39832 Loop time of 45.9706 on 1 procs for 1000 steps with 4000 atoms Performance: 1.879 ns/day, 12.770 hours/ns, 21.753 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.709 | 45.709 | 45.709 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039835 | 0.039835 | 0.039835 | 0.0 | 0.09 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.18264 | 0.18264 | 0.18264 | 0.0 | 0.40 Other | | 0.03951 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314444.0 ave 314444 max 314444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314444 Ave neighs/atom = 78.611000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.296570720417, Press = 7.29641183074568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17537.05 -17537.05 -17666.474 -17666.474 250.37902 250.37902 43949.96 43949.96 -978.39832 -978.39832 18000 -17530.695 -17530.695 -17662.259 -17662.259 254.52044 254.52044 43921.727 43921.727 461.4472 461.4472 Loop time of 51.106 on 1 procs for 1000 steps with 4000 atoms Performance: 1.691 ns/day, 14.196 hours/ns, 19.567 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.878 | 50.878 | 50.878 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039815 | 0.039815 | 0.039815 | 0.0 | 0.08 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.1685 | 0.1685 | 0.1685 | 0.0 | 0.33 Other | | 0.01956 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314266.0 ave 314266 max 314266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314266 Ave neighs/atom = 78.566500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.224236631657, Press = -0.440365628580779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17530.695 -17530.695 -17662.259 -17662.259 254.52044 254.52044 43921.727 43921.727 461.4472 461.4472 19000 -17532.824 -17532.824 -17663.647 -17663.647 253.08491 253.08491 43939.66 43939.66 -386.0951 -386.0951 Loop time of 45.3475 on 1 procs for 1000 steps with 4000 atoms Performance: 1.905 ns/day, 12.597 hours/ns, 22.052 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.102 | 45.102 | 45.102 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038979 | 0.038979 | 0.038979 | 0.0 | 0.09 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18736 | 0.18736 | 0.18736 | 0.0 | 0.41 Other | | 0.0192 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314432.0 ave 314432 max 314432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314432 Ave neighs/atom = 78.608000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.125979147894, Press = 2.31914356466371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17532.824 -17532.824 -17663.647 -17663.647 253.08491 253.08491 43939.66 43939.66 -386.0951 -386.0951 20000 -17529.737 -17529.737 -17661.386 -17661.386 254.68293 254.68293 43925.275 43925.275 320.32754 320.32754 Loop time of 47.2282 on 1 procs for 1000 steps with 4000 atoms Performance: 1.829 ns/day, 13.119 hours/ns, 21.174 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.978 | 46.978 | 46.978 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04412 | 0.04412 | 0.04412 | 0.0 | 0.09 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.18706 | 0.18706 | 0.18706 | 0.0 | 0.40 Other | | 0.01922 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314432.0 ave 314432 max 314432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314432 Ave neighs/atom = 78.608000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.150376890779, Press = 0.672962402440102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17529.737 -17529.737 -17661.386 -17661.386 254.68293 254.68293 43925.275 43925.275 320.32754 320.32754 21000 -17531.273 -17531.273 -17661.234 -17661.234 251.41891 251.41891 43943.041 43943.041 -383.23284 -383.23284 Loop time of 46.3414 on 1 procs for 1000 steps with 4000 atoms Performance: 1.864 ns/day, 12.873 hours/ns, 21.579 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.105 | 46.105 | 46.105 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039632 | 0.039632 | 0.039632 | 0.0 | 0.09 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.00 Modify | 0.17706 | 0.17706 | 0.17706 | 0.0 | 0.38 Other | | 0.01948 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314556.0 ave 314556 max 314556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314556 Ave neighs/atom = 78.639000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.150204559749, Press = 3.69394340237272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17531.273 -17531.273 -17661.234 -17661.234 251.41891 251.41891 43943.041 43943.041 -383.23284 -383.23284 22000 -17535.564 -17535.564 -17662.602 -17662.602 245.76546 245.76546 43910.905 43910.905 723.27408 723.27408 Loop time of 46.1912 on 1 procs for 1000 steps with 4000 atoms Performance: 1.870 ns/day, 12.831 hours/ns, 21.649 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.965 | 45.965 | 45.965 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039479 | 0.039479 | 0.039479 | 0.0 | 0.09 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.16778 | 0.16778 | 0.16778 | 0.0 | 0.36 Other | | 0.01923 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314414.0 ave 314414 max 314414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314414 Ave neighs/atom = 78.603500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.082005902662, Press = -2.35906120366392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17535.564 -17535.564 -17662.602 -17662.602 245.76546 245.76546 43910.905 43910.905 723.27408 723.27408 23000 -17529.615 -17529.615 -17661.302 -17661.302 254.7577 254.7577 43944.435 43944.435 -407.52502 -407.52502 Loop time of 47.6043 on 1 procs for 1000 steps with 4000 atoms Performance: 1.815 ns/day, 13.223 hours/ns, 21.007 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.373 | 47.373 | 47.373 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039695 | 0.039695 | 0.039695 | 0.0 | 0.08 Output | 0.0001107 | 0.0001107 | 0.0001107 | 0.0 | 0.00 Modify | 0.17179 | 0.17179 | 0.17179 | 0.0 | 0.36 Other | | 0.0193 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314442.0 ave 314442 max 314442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314442 Ave neighs/atom = 78.610500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.04619982685, Press = 3.58135153894491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17529.615 -17529.615 -17661.302 -17661.302 254.7577 254.7577 43944.435 43944.435 -407.52502 -407.52502 24000 -17528.436 -17528.436 -17659.766 -17659.766 254.06799 254.06799 43937.184 43937.184 32.022205 32.022205 Loop time of 46.0718 on 1 procs for 1000 steps with 4000 atoms Performance: 1.875 ns/day, 12.798 hours/ns, 21.705 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.823 | 45.823 | 45.823 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040163 | 0.040163 | 0.040163 | 0.0 | 0.09 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.18953 | 0.18953 | 0.18953 | 0.0 | 0.41 Other | | 0.01951 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314372.0 ave 314372 max 314372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314372 Ave neighs/atom = 78.593000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.019874856644, Press = -0.377862107745972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17528.436 -17528.436 -17659.766 -17659.766 254.06799 254.06799 43937.184 43937.184 32.022205 32.022205 25000 -17533.079 -17533.079 -17663.286 -17663.286 251.89435 251.89435 43929.255 43929.255 159.05872 159.05872 Loop time of 48.378 on 1 procs for 1000 steps with 4000 atoms Performance: 1.786 ns/day, 13.438 hours/ns, 20.671 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.135 | 48.135 | 48.135 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039797 | 0.039797 | 0.039797 | 0.0 | 0.08 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.16724 | 0.16724 | 0.16724 | 0.0 | 0.35 Other | | 0.03596 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314444.0 ave 314444 max 314444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314444 Ave neighs/atom = 78.611000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.092311708035, Press = 2.35208908823376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17533.079 -17533.079 -17663.286 -17663.286 251.89435 251.89435 43929.255 43929.255 159.05872 159.05872 26000 -17530.706 -17530.706 -17662.693 -17662.693 255.33803 255.33803 43935.071 43935.071 59.871004 59.871004 Loop time of 47.6714 on 1 procs for 1000 steps with 4000 atoms Performance: 1.812 ns/day, 13.242 hours/ns, 20.977 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.436 | 47.436 | 47.436 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042628 | 0.042628 | 0.042628 | 0.0 | 0.09 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.17343 | 0.17343 | 0.17343 | 0.0 | 0.36 Other | | 0.0195 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314444.0 ave 314444 max 314444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314444 Ave neighs/atom = 78.611000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 43934.2544729179 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0