# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.94974747300148*${_u_distance} variable latticeconst_converted equal 4.94974747300148*1 lattice fcc ${latticeconst_converted} lattice fcc 4.94974747300148 Lattice spacing in x,y,z = 4.9497475 4.9497475 4.9497475 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (49.497475 49.497475 49.497475) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 207.2*${_u_mass} variable mass_converted equal 207.2*1 kim_interactions Pb #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimLee_2017_MgPb__MO_325675357262_000 pair_coeff * * Pb #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 207.2 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 121268.813318623 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 121268.813318623/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 121268.813318623/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 121268.813318623/(1*1*${_u_distance}) variable V0_metal equal 121268.813318623/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 121268.813318623*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 121268.813318623 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7987.791 -7987.791 -8160 -8160 333.15 333.15 121268.81 121268.81 1516.7925 1516.7925 1000 -7787.2804 -7787.2804 -7968.686 -7968.686 350.94147 350.94147 124886.58 124886.58 81.44851 81.44851 Loop time of 59.5037 on 1 procs for 1000 steps with 4000 atoms Performance: 1.452 ns/day, 16.529 hours/ns, 16.806 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.269 | 59.269 | 59.269 | 0.0 | 99.61 Neigh | 0.038915 | 0.038915 | 0.038915 | 0.0 | 0.07 Comm | 0.035185 | 0.035185 | 0.035185 | 0.0 | 0.06 Output | 4.92e-05 | 4.92e-05 | 4.92e-05 | 0.0 | 0.00 Modify | 0.14417 | 0.14417 | 0.14417 | 0.0 | 0.24 Other | | 0.01647 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5831.00 ave 5831 max 5831 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: 278270.0 ave 278270 max 278270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278270 Ave neighs/atom = 69.567500 Neighbor list builds = 4 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7787.2804 -7787.2804 -7968.686 -7968.686 350.94147 350.94147 124886.58 124886.58 81.44851 81.44851 2000 -7803.3843 -7803.3843 -7974.853 -7974.853 331.71781 331.71781 124892.2 124892.2 -282.73674 -282.73674 Loop time of 54.5119 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.142 hours/ns, 18.345 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.28 | 54.28 | 54.28 | 0.0 | 99.57 Neigh | 0.041258 | 0.041258 | 0.041258 | 0.0 | 0.08 Comm | 0.033954 | 0.033954 | 0.033954 | 0.0 | 0.06 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.14075 | 0.14075 | 0.14075 | 0.0 | 0.26 Other | | 0.01583 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837.00 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278404.0 ave 278404 max 278404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278404 Ave neighs/atom = 69.601000 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7803.3843 -7803.3843 -7974.853 -7974.853 331.71781 331.71781 124892.2 124892.2 -282.73674 -282.73674 3000 -7799.9548 -7799.9548 -7971.9465 -7971.9465 332.72944 332.72944 124919.75 124919.75 -143.55102 -143.55102 Loop time of 56.6477 on 1 procs for 1000 steps with 4000 atoms Performance: 1.525 ns/day, 15.735 hours/ns, 17.653 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.415 | 56.415 | 56.415 | 0.0 | 99.59 Neigh | 0.039096 | 0.039096 | 0.039096 | 0.0 | 0.07 Comm | 0.034673 | 0.034673 | 0.034673 | 0.0 | 0.06 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.14251 | 0.14251 | 0.14251 | 0.0 | 0.25 Other | | 0.01624 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5836.00 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279278.0 ave 279278 max 279278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279278 Ave neighs/atom = 69.819500 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7799.9548 -7799.9548 -7971.9465 -7971.9465 332.72944 332.72944 124919.75 124919.75 -143.55102 -143.55102 4000 -7805.4482 -7805.4482 -7975.4703 -7975.4703 328.91917 328.91917 124808.8 124808.8 48.412781 48.412781 Loop time of 57.594 on 1 procs for 1000 steps with 4000 atoms Performance: 1.500 ns/day, 15.998 hours/ns, 17.363 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.363 | 57.363 | 57.363 | 0.0 | 99.60 Neigh | 0.0354 | 0.0354 | 0.0354 | 0.0 | 0.06 Comm | 0.034856 | 0.034856 | 0.034856 | 0.0 | 0.06 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.14423 | 0.14423 | 0.14423 | 0.0 | 0.25 Other | | 0.0165 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838.00 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279460.0 ave 279460 max 279460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279460 Ave neighs/atom = 69.865000 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7805.4482 -7805.4482 -7975.4703 -7975.4703 328.91917 328.91917 124808.8 124808.8 48.412781 48.412781 5000 -7798.0796 -7798.0796 -7974.5689 -7974.5689 341.43057 341.43057 124721.95 124721.95 456.8592 456.8592 Loop time of 97.9205 on 1 procs for 1000 steps with 4000 atoms Performance: 0.882 ns/day, 27.200 hours/ns, 10.212 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.538 | 97.538 | 97.538 | 0.0 | 99.61 Neigh | 0.044326 | 0.044326 | 0.044326 | 0.0 | 0.05 Comm | 0.080471 | 0.080471 | 0.080471 | 0.0 | 0.08 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.23666 | 0.23666 | 0.23666 | 0.0 | 0.24 Other | | 0.02152 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279000.0 ave 279000 max 279000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279000 Ave neighs/atom = 69.750000 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 339.609063932723, Press = -155.494395580005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7798.0796 -7798.0796 -7974.5689 -7974.5689 341.43057 341.43057 124721.95 124721.95 456.8592 456.8592 6000 -7809.5326 -7809.5326 -7982.018 -7982.018 333.68484 333.68484 124721.12 124721.12 -38.434413 -38.434413 Loop time of 139.709 on 1 procs for 1000 steps with 4000 atoms Performance: 0.618 ns/day, 38.808 hours/ns, 7.158 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.06 | 139.06 | 139.06 | 0.0 | 99.54 Neigh | 0.059492 | 0.059492 | 0.059492 | 0.0 | 0.04 Comm | 0.11849 | 0.11849 | 0.11849 | 0.0 | 0.08 Output | 5.06e-05 | 5.06e-05 | 5.06e-05 | 0.0 | 0.00 Modify | 0.42297 | 0.42297 | 0.42297 | 0.0 | 0.30 Other | | 0.04409 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279866.0 ave 279866 max 279866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279866 Ave neighs/atom = 69.966500 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.784671801267, Press = -14.4650064331857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7809.5326 -7809.5326 -7982.018 -7982.018 333.68484 333.68484 124721.12 124721.12 -38.434413 -38.434413 7000 -7808.5834 -7808.5834 -7979.2407 -7979.2407 330.148 330.148 124791.21 124791.21 -175.12364 -175.12364 Loop time of 137.01 on 1 procs for 1000 steps with 4000 atoms Performance: 0.631 ns/day, 38.058 hours/ns, 7.299 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.59 | 136.59 | 136.59 | 0.0 | 99.70 Neigh | 0.061711 | 0.061711 | 0.061711 | 0.0 | 0.05 Comm | 0.07875 | 0.07875 | 0.07875 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.25711 | 0.25711 | 0.25711 | 0.0 | 0.19 Other | | 0.01815 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5835.00 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279588.0 ave 279588 max 279588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279588 Ave neighs/atom = 69.897000 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.337596104001, Press = -1.17580749254708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7808.5834 -7808.5834 -7979.2407 -7979.2407 330.148 330.148 124791.21 124791.21 -175.12364 -175.12364 8000 -7807.6325 -7807.6325 -7980.9158 -7980.9158 335.22829 335.22829 124538.62 124538.62 670.49371 670.49371 Loop time of 138.218 on 1 procs for 1000 steps with 4000 atoms Performance: 0.625 ns/day, 38.394 hours/ns, 7.235 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.75 | 137.75 | 137.75 | 0.0 | 99.66 Neigh | 0.043912 | 0.043912 | 0.043912 | 0.0 | 0.03 Comm | 0.079361 | 0.079361 | 0.079361 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.33097 | 0.33097 | 0.33097 | 0.0 | 0.24 Other | | 0.01801 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838.00 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280256.0 ave 280256 max 280256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280256 Ave neighs/atom = 70.064000 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.274601526875, Press = 0.547547724922431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7807.6325 -7807.6325 -7980.9158 -7980.9158 335.22829 335.22829 124538.62 124538.62 670.49371 670.49371 9000 -7811.1847 -7811.1847 -7983.3186 -7983.3186 333.00456 333.00456 124649.53 124649.53 161.77865 161.77865 Loop time of 136.556 on 1 procs for 1000 steps with 4000 atoms Performance: 0.633 ns/day, 37.932 hours/ns, 7.323 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.97 | 135.97 | 135.97 | 0.0 | 99.57 Neigh | 0.083503 | 0.083503 | 0.083503 | 0.0 | 0.06 Comm | 0.12907 | 0.12907 | 0.12907 | 0.0 | 0.09 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.29632 | 0.29632 | 0.29632 | 0.0 | 0.22 Other | | 0.07366 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280424.0 ave 280424 max 280424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280424 Ave neighs/atom = 70.106000 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.195489619689, Press = -3.18297062034051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7811.1847 -7811.1847 -7983.3186 -7983.3186 333.00456 333.00456 124649.53 124649.53 161.77865 161.77865 10000 -7803.7227 -7803.7227 -7979.8202 -7979.8202 340.67253 340.67253 124771 124771 -57.408941 -57.408941 Loop time of 133.604 on 1 procs for 1000 steps with 4000 atoms Performance: 0.647 ns/day, 37.112 hours/ns, 7.485 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133 | 133 | 133 | 0.0 | 99.55 Neigh | 0.071192 | 0.071192 | 0.071192 | 0.0 | 0.05 Comm | 0.038584 | 0.038584 | 0.038584 | 0.0 | 0.03 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.45652 | 0.45652 | 0.45652 | 0.0 | 0.34 Other | | 0.03894 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279140.0 ave 279140 max 279140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279140 Ave neighs/atom = 69.785000 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.583079173197, Press = -3.69658723825925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7803.7227 -7803.7227 -7979.8202 -7979.8202 340.67253 340.67253 124771 124771 -57.408941 -57.408941 11000 -7801.0628 -7801.0628 -7981.6057 -7981.6057 349.27257 349.27257 124813.57 124813.57 -379.84831 -379.84831 Loop time of 137.772 on 1 procs for 1000 steps with 4000 atoms Performance: 0.627 ns/day, 38.270 hours/ns, 7.258 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.15 | 137.15 | 137.15 | 0.0 | 99.54 Neigh | 0.080534 | 0.080534 | 0.080534 | 0.0 | 0.06 Comm | 0.048671 | 0.048671 | 0.048671 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.47971 | 0.47971 | 0.47971 | 0.0 | 0.35 Other | | 0.01818 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279230.0 ave 279230 max 279230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279230 Ave neighs/atom = 69.807500 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.666675780164, Press = -8.50716639585077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7801.0628 -7801.0628 -7981.6057 -7981.6057 349.27257 349.27257 124813.57 124813.57 -379.84831 -379.84831 12000 -7804.9552 -7804.9552 -7977.3813 -7977.3813 333.56994 333.56994 124900.39 124900.39 -409.49308 -409.49308 Loop time of 136.461 on 1 procs for 1000 steps with 4000 atoms Performance: 0.633 ns/day, 37.906 hours/ns, 7.328 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.94 | 135.94 | 135.94 | 0.0 | 99.62 Neigh | 0.1019 | 0.1019 | 0.1019 | 0.0 | 0.07 Comm | 0.078725 | 0.078725 | 0.078725 | 0.0 | 0.06 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.32036 | 0.32036 | 0.32036 | 0.0 | 0.23 Other | | 0.01828 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5832.00 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279558.0 ave 279558 max 279558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279558 Ave neighs/atom = 69.889500 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.835756594232, Press = -2.49129772201568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7804.9552 -7804.9552 -7977.3813 -7977.3813 333.56994 333.56994 124900.39 124900.39 -409.49308 -409.49308 13000 -7804.1457 -7804.1457 -7978.1375 -7978.1375 336.5989 336.5989 124801.27 124801.27 -139.08337 -139.08337 Loop time of 136.116 on 1 procs for 1000 steps with 4000 atoms Performance: 0.635 ns/day, 37.810 hours/ns, 7.347 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.58 | 135.58 | 135.58 | 0.0 | 99.61 Neigh | 0.052885 | 0.052885 | 0.052885 | 0.0 | 0.04 Comm | 0.06887 | 0.06887 | 0.06887 | 0.0 | 0.05 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.39616 | 0.39616 | 0.39616 | 0.0 | 0.29 Other | | 0.01957 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278594.0 ave 278594 max 278594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278594 Ave neighs/atom = 69.648500 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.750717814079, Press = -1.2932212122166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7804.1457 -7804.1457 -7978.1375 -7978.1375 336.5989 336.5989 124801.27 124801.27 -139.08337 -139.08337 14000 -7801.073 -7801.073 -7976.2839 -7976.2839 338.9573 338.9573 124766.53 124766.53 179.98369 179.98369 Loop time of 136.519 on 1 procs for 1000 steps with 4000 atoms Performance: 0.633 ns/day, 37.922 hours/ns, 7.325 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.97 | 135.97 | 135.97 | 0.0 | 99.60 Neigh | 0.079353 | 0.079353 | 0.079353 | 0.0 | 0.06 Comm | 0.078656 | 0.078656 | 0.078656 | 0.0 | 0.06 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.34566 | 0.34566 | 0.34566 | 0.0 | 0.25 Other | | 0.0412 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5834.00 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279344.0 ave 279344 max 279344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279344 Ave neighs/atom = 69.836000 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.831500778687, Press = -1.27245794091163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7801.073 -7801.073 -7976.2839 -7976.2839 338.9573 338.9573 124766.53 124766.53 179.98369 179.98369 15000 -7810.8404 -7810.8404 -7984.5057 -7984.5057 335.96737 335.96737 124553.27 124553.27 436.83806 436.83806 Loop time of 133.219 on 1 procs for 1000 steps with 4000 atoms Performance: 0.649 ns/day, 37.005 hours/ns, 7.506 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.78 | 132.78 | 132.78 | 0.0 | 99.67 Neigh | 0.074553 | 0.074553 | 0.074553 | 0.0 | 0.06 Comm | 0.039181 | 0.039181 | 0.039181 | 0.0 | 0.03 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.3056 | 0.3056 | 0.3056 | 0.0 | 0.23 Other | | 0.01848 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838.00 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279850.0 ave 279850 max 279850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279850 Ave neighs/atom = 69.962500 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.793538612186, Press = -2.63829539242254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7810.8404 -7810.8404 -7984.5057 -7984.5057 335.96737 335.96737 124553.27 124553.27 436.83806 436.83806 16000 -7810.7821 -7810.7821 -7982.6914 -7982.6914 332.57024 332.57024 124662.46 124662.46 84.068089 84.068089 Loop time of 129.84 on 1 procs for 1000 steps with 4000 atoms Performance: 0.665 ns/day, 36.067 hours/ns, 7.702 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.22 | 129.22 | 129.22 | 0.0 | 99.52 Neigh | 0.10362 | 0.10362 | 0.10362 | 0.0 | 0.08 Comm | 0.06891 | 0.06891 | 0.06891 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.38246 | 0.38246 | 0.38246 | 0.0 | 0.29 Other | | 0.06828 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837.00 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279648.0 ave 279648 max 279648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279648 Ave neighs/atom = 69.912000 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.68616061583, Press = -3.55890688659023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7810.7821 -7810.7821 -7982.6914 -7982.6914 332.57024 332.57024 124662.46 124662.46 84.068089 84.068089 17000 -7810.6276 -7810.6276 -7984.975 -7984.975 337.28697 337.28697 124698.96 124698.96 -156.70574 -156.70574 Loop time of 130.768 on 1 procs for 1000 steps with 4000 atoms Performance: 0.661 ns/day, 36.325 hours/ns, 7.647 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.15 | 130.15 | 130.15 | 0.0 | 99.53 Neigh | 0.081996 | 0.081996 | 0.081996 | 0.0 | 0.06 Comm | 0.078985 | 0.078985 | 0.078985 | 0.0 | 0.06 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.43537 | 0.43537 | 0.43537 | 0.0 | 0.33 Other | | 0.01798 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279932.0 ave 279932 max 279932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279932 Ave neighs/atom = 69.983000 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.767316890956, Press = -1.35799682078487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7810.6276 -7810.6276 -7984.975 -7984.975 337.28697 337.28697 124698.96 124698.96 -156.70574 -156.70574 18000 -7810.7146 -7810.7146 -7980.6642 -7980.6642 328.77897 328.77897 124784.03 124784.03 -268.04751 -268.04751 Loop time of 127.165 on 1 procs for 1000 steps with 4000 atoms Performance: 0.679 ns/day, 35.324 hours/ns, 7.864 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.74 | 126.74 | 126.74 | 0.0 | 99.67 Neigh | 0.06268 | 0.06268 | 0.06268 | 0.0 | 0.05 Comm | 0.059717 | 0.059717 | 0.059717 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.27931 | 0.27931 | 0.27931 | 0.0 | 0.22 Other | | 0.0208 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279606.0 ave 279606 max 279606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279606 Ave neighs/atom = 69.901500 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.709541707226, Press = -0.919221507475287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7810.7146 -7810.7146 -7980.6642 -7980.6642 328.77897 328.77897 124784.03 124784.03 -268.04751 -268.04751 19000 -7806.7556 -7806.7556 -7980.4765 -7980.4765 336.07498 336.07498 124712.36 124712.36 46.583155 46.583155 Loop time of 130.914 on 1 procs for 1000 steps with 4000 atoms Performance: 0.660 ns/day, 36.365 hours/ns, 7.639 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.36 | 130.36 | 130.36 | 0.0 | 99.58 Neigh | 0.083577 | 0.083577 | 0.083577 | 0.0 | 0.06 Comm | 0.11917 | 0.11917 | 0.11917 | 0.0 | 0.09 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.31396 | 0.31396 | 0.31396 | 0.0 | 0.24 Other | | 0.03805 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837.00 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279114.0 ave 279114 max 279114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279114 Ave neighs/atom = 69.778500 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.589813441095, Press = -1.64105947796682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7806.7556 -7806.7556 -7980.4765 -7980.4765 336.07498 336.07498 124712.36 124712.36 46.583155 46.583155 20000 -7802.8458 -7802.8458 -7978.5676 -7978.5676 339.94584 339.94584 124866.95 124866.95 -264.65038 -264.65038 Loop time of 130.887 on 1 procs for 1000 steps with 4000 atoms Performance: 0.660 ns/day, 36.358 hours/ns, 7.640 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.38 | 130.38 | 130.38 | 0.0 | 99.61 Neigh | 0.090881 | 0.090881 | 0.090881 | 0.0 | 0.07 Comm | 0.078716 | 0.078716 | 0.078716 | 0.0 | 0.06 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.2985 | 0.2985 | 0.2985 | 0.0 | 0.23 Other | | 0.03821 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5835.00 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279284.0 ave 279284 max 279284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279284 Ave neighs/atom = 69.821000 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.540414242756, Press = -1.30261426397152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7802.8458 -7802.8458 -7978.5676 -7978.5676 339.94584 339.94584 124866.95 124866.95 -264.65038 -264.65038 21000 -7807.1644 -7807.1644 -7980.4696 -7980.4696 335.27067 335.27067 124619.36 124619.36 387.53922 387.53922 Loop time of 131.465 on 1 procs for 1000 steps with 4000 atoms Performance: 0.657 ns/day, 36.518 hours/ns, 7.607 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.02 | 131.02 | 131.02 | 0.0 | 99.66 Neigh | 0.059302 | 0.059302 | 0.059302 | 0.0 | 0.05 Comm | 0.039005 | 0.039005 | 0.039005 | 0.0 | 0.03 Output | 5.74e-05 | 5.74e-05 | 5.74e-05 | 0.0 | 0.00 Modify | 0.30188 | 0.30188 | 0.30188 | 0.0 | 0.23 Other | | 0.0486 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278952.0 ave 278952 max 278952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278952 Ave neighs/atom = 69.738000 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.593264325033, Press = -1.67449328255344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7807.1644 -7807.1644 -7980.4696 -7980.4696 335.27067 335.27067 124619.36 124619.36 387.53922 387.53922 22000 -7808.7561 -7808.7561 -7980.7145 -7980.7145 332.66528 332.66528 124701.17 124701.17 88.329713 88.329713 Loop time of 120.194 on 1 procs for 1000 steps with 4000 atoms Performance: 0.719 ns/day, 33.387 hours/ns, 8.320 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.73 | 119.73 | 119.73 | 0.0 | 99.62 Neigh | 0.078722 | 0.078722 | 0.078722 | 0.0 | 0.07 Comm | 0.10866 | 0.10866 | 0.10866 | 0.0 | 0.09 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.23309 | 0.23309 | 0.23309 | 0.0 | 0.19 Other | | 0.03911 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838.00 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279364.0 ave 279364 max 279364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279364 Ave neighs/atom = 69.841000 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.608452467358, Press = -1.07287437100327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7808.7561 -7808.7561 -7980.7145 -7980.7145 332.66528 332.66528 124701.17 124701.17 88.329713 88.329713 23000 -7804.7259 -7804.7259 -7978.8458 -7978.8458 336.84676 336.84676 124886.15 124886.15 -435.293 -435.293 Loop time of 116.334 on 1 procs for 1000 steps with 4000 atoms Performance: 0.743 ns/day, 32.315 hours/ns, 8.596 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.83 | 115.83 | 115.83 | 0.0 | 99.57 Neigh | 0.12366 | 0.12366 | 0.12366 | 0.0 | 0.11 Comm | 0.079955 | 0.079955 | 0.079955 | 0.0 | 0.07 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.28083 | 0.28083 | 0.28083 | 0.0 | 0.24 Other | | 0.01995 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838.00 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279528.0 ave 279528 max 279528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279528 Ave neighs/atom = 69.882000 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.595153959339, Press = -1.14510526698935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7804.7259 -7804.7259 -7978.8458 -7978.8458 336.84676 336.84676 124886.15 124886.15 -435.293 -435.293 24000 -7808.9719 -7808.9719 -7982.0736 -7982.0736 334.87692 334.87692 124856.05 124856.05 -522.04839 -522.04839 Loop time of 117.357 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.599 hours/ns, 8.521 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.01 | 117.01 | 117.01 | 0.0 | 99.71 Neigh | 0.061199 | 0.061199 | 0.061199 | 0.0 | 0.05 Comm | 0.039284 | 0.039284 | 0.039284 | 0.0 | 0.03 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.22713 | 0.22713 | 0.22713 | 0.0 | 0.19 Other | | 0.01844 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279892.0 ave 279892 max 279892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279892 Ave neighs/atom = 69.973000 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.638621949864, Press = -1.73150049474045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7808.9719 -7808.9719 -7982.0736 -7982.0736 334.87692 334.87692 124856.05 124856.05 -522.04839 -522.04839 25000 -7807.391 -7807.391 -7982.4551 -7982.4551 338.67337 338.67337 124720.03 124720.03 11.73092 11.73092 Loop time of 107.54 on 1 procs for 1000 steps with 4000 atoms Performance: 0.803 ns/day, 29.872 hours/ns, 9.299 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.13 | 107.13 | 107.13 | 0.0 | 99.62 Neigh | 0.030576 | 0.030576 | 0.030576 | 0.0 | 0.03 Comm | 0.040441 | 0.040441 | 0.040441 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.30075 | 0.30075 | 0.30075 | 0.0 | 0.28 Other | | 0.03837 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280076.0 ave 280076 max 280076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280076 Ave neighs/atom = 70.019000 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.570385656618, Press = -1.19956047001491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7807.391 -7807.391 -7982.4551 -7982.4551 338.67337 338.67337 124720.03 124720.03 11.73092 11.73092 26000 -7807.0315 -7807.0315 -7978.5598 -7978.5598 331.83312 331.83312 124821.27 124821.27 -156.99538 -156.99538 Loop time of 100.592 on 1 procs for 1000 steps with 4000 atoms Performance: 0.859 ns/day, 27.942 hours/ns, 9.941 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.18 | 100.18 | 100.18 | 0.0 | 99.60 Neigh | 0.059345 | 0.059345 | 0.059345 | 0.0 | 0.06 Comm | 0.058018 | 0.058018 | 0.058018 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.27148 | 0.27148 | 0.27148 | 0.0 | 0.27 Other | | 0.01797 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5834.00 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278952.0 ave 278952 max 278952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278952 Ave neighs/atom = 69.738000 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.520454467284, Press = -1.40746459804696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7807.0315 -7807.0315 -7978.5598 -7978.5598 331.83312 331.83312 124821.27 124821.27 -156.99538 -156.99538 27000 -7812.4743 -7812.4743 -7981.4599 -7981.4599 326.914 326.914 124851.23 124851.23 -562.90823 -562.90823 Loop time of 90.9944 on 1 procs for 1000 steps with 4000 atoms Performance: 0.950 ns/day, 25.276 hours/ns, 10.990 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.7 | 90.7 | 90.7 | 0.0 | 99.68 Neigh | 0.043806 | 0.043806 | 0.043806 | 0.0 | 0.05 Comm | 0.037961 | 0.037961 | 0.037961 | 0.0 | 0.04 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.19468 | 0.19468 | 0.19468 | 0.0 | 0.21 Other | | 0.01811 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279582.0 ave 279582 max 279582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279582 Ave neighs/atom = 69.895500 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.442811480326, Press = -0.802438559414925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7812.4743 -7812.4743 -7981.4599 -7981.4599 326.914 326.914 124851.23 124851.23 -562.90823 -562.90823 28000 -7810.5489 -7810.5489 -7982.4165 -7982.4165 332.48954 332.48954 124827.07 124827.07 -492.20689 -492.20689 Loop time of 92.3576 on 1 procs for 1000 steps with 4000 atoms Performance: 0.935 ns/day, 25.655 hours/ns, 10.827 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.959 | 91.959 | 91.959 | 0.0 | 99.57 Neigh | 0.040766 | 0.040766 | 0.040766 | 0.0 | 0.04 Comm | 0.038254 | 0.038254 | 0.038254 | 0.0 | 0.04 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.26188 | 0.26188 | 0.26188 | 0.0 | 0.28 Other | | 0.05808 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838.00 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280306.0 ave 280306 max 280306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280306 Ave neighs/atom = 70.076500 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.442130385413, Press = -1.18665909894259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7810.5489 -7810.5489 -7982.4165 -7982.4165 332.48954 332.48954 124827.07 124827.07 -492.20689 -492.20689 29000 -7805.8678 -7805.8678 -7980.6829 -7980.6829 338.19156 338.19156 124855.19 124855.19 -376.50855 -376.50855 Loop time of 89.4838 on 1 procs for 1000 steps with 4000 atoms Performance: 0.966 ns/day, 24.857 hours/ns, 11.175 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.095 | 89.095 | 89.095 | 0.0 | 99.57 Neigh | 0.051295 | 0.051295 | 0.051295 | 0.0 | 0.06 Comm | 0.058158 | 0.058158 | 0.058158 | 0.0 | 0.06 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.26136 | 0.26136 | 0.26136 | 0.0 | 0.29 Other | | 0.01795 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837.00 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279850.0 ave 279850 max 279850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279850 Ave neighs/atom = 69.962500 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.399622678782, Press = -0.261771797308337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7805.8678 -7805.8678 -7980.6829 -7980.6829 338.19156 338.19156 124855.19 124855.19 -376.50855 -376.50855 30000 -7805.4368 -7805.4368 -7978.51 -7978.51 334.82185 334.82185 124833.55 124833.55 -229.81512 -229.81512 Loop time of 88.0629 on 1 procs for 1000 steps with 4000 atoms Performance: 0.981 ns/day, 24.462 hours/ns, 11.356 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.73 | 87.73 | 87.73 | 0.0 | 99.62 Neigh | 0.043764 | 0.043764 | 0.043764 | 0.0 | 0.05 Comm | 0.038463 | 0.038463 | 0.038463 | 0.0 | 0.04 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.19235 | 0.19235 | 0.19235 | 0.0 | 0.22 Other | | 0.05819 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837.00 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279786.0 ave 279786 max 279786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279786 Ave neighs/atom = 69.946500 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.423974987703, Press = 0.295437815163413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7805.4368 -7805.4368 -7978.51 -7978.51 334.82185 334.82185 124833.55 124833.55 -229.81512 -229.81512 31000 -7800.0564 -7800.0564 -7977.9793 -7977.9793 344.2039 344.2039 124777.29 124777.29 110.77057 110.77057 Loop time of 88.9056 on 1 procs for 1000 steps with 4000 atoms Performance: 0.972 ns/day, 24.696 hours/ns, 11.248 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.596 | 88.596 | 88.596 | 0.0 | 99.65 Neigh | 0.063547 | 0.063547 | 0.063547 | 0.0 | 0.07 Comm | 0.038231 | 0.038231 | 0.038231 | 0.0 | 0.04 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.18979 | 0.18979 | 0.18979 | 0.0 | 0.21 Other | | 0.01847 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5833.00 ave 5833 max 5833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279570.0 ave 279570 max 279570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279570 Ave neighs/atom = 69.892500 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.477312954839, Press = 0.399085408764685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7800.0564 -7800.0564 -7977.9793 -7977.9793 344.2039 344.2039 124777.29 124777.29 110.77057 110.77057 32000 -7806.5206 -7806.5206 -7977.7519 -7977.7519 331.25863 331.25863 124766.2 124766.2 72.934626 72.934626 Loop time of 88.6715 on 1 procs for 1000 steps with 4000 atoms Performance: 0.974 ns/day, 24.631 hours/ns, 11.278 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.327 | 88.327 | 88.327 | 0.0 | 99.61 Neigh | 0.06236 | 0.06236 | 0.06236 | 0.0 | 0.07 Comm | 0.078499 | 0.078499 | 0.078499 | 0.0 | 0.09 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.18523 | 0.18523 | 0.18523 | 0.0 | 0.21 Other | | 0.01799 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279698.0 ave 279698 max 279698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279698 Ave neighs/atom = 69.924500 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.397010827611, Press = 0.182918032761599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7806.5206 -7806.5206 -7977.7519 -7977.7519 331.25863 331.25863 124766.2 124766.2 72.934626 72.934626 33000 -7804.7693 -7804.7693 -7976.4684 -7976.4684 332.16361 332.16361 124776.88 124776.88 87.468534 87.468534 Loop time of 83.731 on 1 procs for 1000 steps with 4000 atoms Performance: 1.032 ns/day, 23.259 hours/ns, 11.943 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.451 | 83.451 | 83.451 | 0.0 | 99.67 Neigh | 0.042414 | 0.042414 | 0.042414 | 0.0 | 0.05 Comm | 0.038029 | 0.038029 | 0.038029 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.18169 | 0.18169 | 0.18169 | 0.0 | 0.22 Other | | 0.01822 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279504.0 ave 279504 max 279504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279504 Ave neighs/atom = 69.876000 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 124756.08708014 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0