# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.613315641880036*${_u_distance} variable latticeconst_converted equal 3.613315641880036*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61331564188004 Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133156 36.133156 36.133156) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_486450342170_000 pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47175.6294254851 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6294254851/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6294254851/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6294254851/(1*1*${_u_distance}) variable V0_metal equal 47175.6294254851/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47175.6294254851*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47175.6294254851 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14029.144 -14029.144 -14160 -14160 253.15 253.15 47175.629 47175.629 2962.745 2962.745 1000 -13891.154 -13891.154 -14025.485 -14025.485 259.87077 259.87077 47819.315 47819.315 442.31517 442.31517 Loop time of 89.6239 on 1 procs for 1000 steps with 4000 atoms Performance: 0.964 ns/day, 24.896 hours/ns, 11.158 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.34 | 89.34 | 89.34 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040367 | 0.040367 | 0.040367 | 0.0 | 0.05 Output | 5.17e-05 | 5.17e-05 | 5.17e-05 | 0.0 | 0.00 Modify | 0.20259 | 0.20259 | 0.20259 | 0.0 | 0.23 Other | | 0.04118 | | | 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: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13891.154 -13891.154 -14025.485 -14025.485 259.87077 259.87077 47819.315 47819.315 442.31517 442.31517 2000 -13900.169 -13900.169 -14032.673 -14032.673 256.33861 256.33861 47811.972 47811.972 -61.728879 -61.728879 Loop time of 82.6185 on 1 procs for 1000 steps with 4000 atoms Performance: 1.046 ns/day, 22.950 hours/ns, 12.104 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.342 | 82.342 | 82.342 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062633 | 0.062633 | 0.062633 | 0.0 | 0.08 Output | 4.96e-05 | 4.96e-05 | 4.96e-05 | 0.0 | 0.00 Modify | 0.17433 | 0.17433 | 0.17433 | 0.0 | 0.21 Other | | 0.03937 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446156.0 ave 446156 max 446156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446156 Ave neighs/atom = 111.53900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13900.169 -13900.169 -14032.673 -14032.673 256.33861 256.33861 47811.972 47811.972 -61.728879 -61.728879 3000 -13897.662 -13897.662 -14031.622 -14031.622 259.15446 259.15446 47835.404 47835.404 -463.39894 -463.39894 Loop time of 85.0669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.016 ns/day, 23.630 hours/ns, 11.755 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.8 | 84.8 | 84.8 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063412 | 0.063412 | 0.063412 | 0.0 | 0.07 Output | 4.12e-05 | 4.12e-05 | 4.12e-05 | 0.0 | 0.00 Modify | 0.18355 | 0.18355 | 0.18355 | 0.0 | 0.22 Other | | 0.01963 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446224.0 ave 446224 max 446224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446224 Ave neighs/atom = 111.55600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13897.662 -13897.662 -14031.622 -14031.622 259.15446 259.15446 47835.404 47835.404 -463.39894 -463.39894 4000 -13897.892 -13897.892 -14028.238 -14028.238 252.16278 252.16278 47854.41 47854.41 -787.92383 -787.92383 Loop time of 82.4191 on 1 procs for 1000 steps with 4000 atoms Performance: 1.048 ns/day, 22.894 hours/ns, 12.133 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.159 | 82.159 | 82.159 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038968 | 0.038968 | 0.038968 | 0.0 | 0.05 Output | 5.65e-05 | 5.65e-05 | 5.65e-05 | 0.0 | 0.00 Modify | 0.20139 | 0.20139 | 0.20139 | 0.0 | 0.24 Other | | 0.01963 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445756.0 ave 445756 max 445756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445756 Ave neighs/atom = 111.43900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13897.892 -13897.892 -14028.238 -14028.238 252.16278 252.16278 47854.41 47854.41 -787.92383 -787.92383 5000 -13900.495 -13900.495 -14027.377 -14027.377 245.46265 245.46265 47857.258 47857.258 -765.09351 -765.09351 Loop time of 82.2117 on 1 procs for 1000 steps with 4000 atoms Performance: 1.051 ns/day, 22.837 hours/ns, 12.164 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.989 | 81.989 | 81.989 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038612 | 0.038612 | 0.038612 | 0.0 | 0.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.16508 | 0.16508 | 0.16508 | 0.0 | 0.20 Other | | 0.01917 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444858.0 ave 444858 max 444858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444858 Ave neighs/atom = 111.21450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 254.404964991981, Press = -50.0286123650441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13900.495 -13900.495 -14027.377 -14027.377 245.46265 245.46265 47857.258 47857.258 -765.09351 -765.09351 6000 -13895.302 -13895.302 -14030.37 -14030.37 261.29721 261.29721 47874.139 47874.139 -1380.0524 -1380.0524 Loop time of 82.7952 on 1 procs for 1000 steps with 4000 atoms Performance: 1.044 ns/day, 22.999 hours/ns, 12.078 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.519 | 82.519 | 82.519 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038874 | 0.038874 | 0.038874 | 0.0 | 0.05 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.2077 | 0.2077 | 0.2077 | 0.0 | 0.25 Other | | 0.02921 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444800.0 ave 444800 max 444800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444800 Ave neighs/atom = 111.20000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.675427049641, Press = 10.9561169953231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13895.302 -13895.302 -14030.37 -14030.37 261.29721 261.29721 47874.139 47874.139 -1380.0524 -1380.0524 7000 -13900.818 -13900.818 -14030.162 -14030.162 250.22521 250.22521 47860.016 47860.016 -1100.7324 -1100.7324 Loop time of 85.0114 on 1 procs for 1000 steps with 4000 atoms Performance: 1.016 ns/day, 23.614 hours/ns, 11.763 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.693 | 84.693 | 84.693 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05913 | 0.05913 | 0.05913 | 0.0 | 0.07 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.21021 | 0.21021 | 0.21021 | 0.0 | 0.25 Other | | 0.04928 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444306.0 ave 444306 max 444306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444306 Ave neighs/atom = 111.07650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.062926405986, Press = 8.16224158534106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13900.818 -13900.818 -14030.162 -14030.162 250.22521 250.22521 47860.016 47860.016 -1100.7324 -1100.7324 8000 -13899.619 -13899.619 -14028.371 -14028.371 249.08023 249.08023 47857.003 47857.003 -844.14038 -844.14038 Loop time of 85.0433 on 1 procs for 1000 steps with 4000 atoms Performance: 1.016 ns/day, 23.623 hours/ns, 11.759 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.799 | 84.799 | 84.799 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038624 | 0.038624 | 0.038624 | 0.0 | 0.05 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.18705 | 0.18705 | 0.18705 | 0.0 | 0.22 Other | | 0.01897 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444836.0 ave 444836 max 444836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444836 Ave neighs/atom = 111.20900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.076892061476, Press = 9.71576761848458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13899.619 -13899.619 -14028.371 -14028.371 249.08023 249.08023 47857.003 47857.003 -844.14038 -844.14038 9000 -13894.193 -13894.193 -14025.313 -14025.313 253.66064 253.66064 47851.931 47851.931 -210.61596 -210.61596 Loop time of 81.2381 on 1 procs for 1000 steps with 4000 atoms Performance: 1.064 ns/day, 22.566 hours/ns, 12.309 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.994 | 80.994 | 80.994 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038702 | 0.038702 | 0.038702 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.18657 | 0.18657 | 0.18657 | 0.0 | 0.23 Other | | 0.0191 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445232.0 ave 445232 max 445232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445232 Ave neighs/atom = 111.30800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.342494016152, Press = 8.70240574652166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13894.193 -13894.193 -14025.313 -14025.313 253.66064 253.66064 47851.931 47851.931 -210.61596 -210.61596 10000 -13896.962 -13896.962 -14026.68 -14026.68 250.94912 250.94912 47840.66 47840.66 -155.94134 -155.94134 Loop time of 84.1201 on 1 procs for 1000 steps with 4000 atoms Performance: 1.027 ns/day, 23.367 hours/ns, 11.888 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.855 | 83.855 | 83.855 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039687 | 0.039687 | 0.039687 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.20631 | 0.20631 | 0.20631 | 0.0 | 0.25 Other | | 0.01914 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445138.0 ave 445138 max 445138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445138 Ave neighs/atom = 111.28450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.253097286953, Press = 8.98708337155066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13896.962 -13896.962 -14026.68 -14026.68 250.94912 250.94912 47840.66 47840.66 -155.94134 -155.94134 11000 -13900.07 -13900.07 -14029.121 -14029.121 249.65844 249.65844 47811.119 47811.119 347.91715 347.91715 Loop time of 85.9574 on 1 procs for 1000 steps with 4000 atoms Performance: 1.005 ns/day, 23.877 hours/ns, 11.634 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.656 | 85.656 | 85.656 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093359 | 0.093359 | 0.093359 | 0.0 | 0.11 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.18863 | 0.18863 | 0.18863 | 0.0 | 0.22 Other | | 0.0194 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445640.0 ave 445640 max 445640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445640 Ave neighs/atom = 111.41000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.05030167086, Press = 3.79463068301165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13900.07 -13900.07 -14029.121 -14029.121 249.65844 249.65844 47811.119 47811.119 347.91715 347.91715 12000 -13894.356 -13894.356 -14027.856 -14027.856 258.26527 258.26527 47817.166 47817.166 554.51595 554.51595 Loop time of 86.3195 on 1 procs for 1000 steps with 4000 atoms Performance: 1.001 ns/day, 23.978 hours/ns, 11.585 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.046 | 86.046 | 86.046 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065706 | 0.065706 | 0.065706 | 0.0 | 0.08 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18864 | 0.18864 | 0.18864 | 0.0 | 0.22 Other | | 0.01946 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446744.0 ave 446744 max 446744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446744 Ave neighs/atom = 111.68600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.121101491787, Press = 2.24809549490247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13894.356 -13894.356 -14027.856 -14027.856 258.26527 258.26527 47817.166 47817.166 554.51595 554.51595 13000 -13899.103 -13899.103 -14029.904 -14029.904 253.04408 253.04408 47778.24 47778.24 1272.7562 1272.7562 Loop time of 83.1364 on 1 procs for 1000 steps with 4000 atoms Performance: 1.039 ns/day, 23.093 hours/ns, 12.028 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.872 | 82.872 | 82.872 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038833 | 0.038833 | 0.038833 | 0.0 | 0.05 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.18649 | 0.18649 | 0.18649 | 0.0 | 0.22 Other | | 0.03918 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446626.0 ave 446626 max 446626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446626 Ave neighs/atom = 111.65650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.199236783387, Press = 1.40317834636227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13899.103 -13899.103 -14029.904 -14029.904 253.04408 253.04408 47778.24 47778.24 1272.7562 1272.7562 14000 -13897.677 -13897.677 -14027.659 -14027.659 251.45941 251.45941 47769.824 47769.824 1708.4005 1708.4005 Loop time of 82.3006 on 1 procs for 1000 steps with 4000 atoms Performance: 1.050 ns/day, 22.861 hours/ns, 12.151 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.037 | 82.037 | 82.037 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038936 | 0.038936 | 0.038936 | 0.0 | 0.05 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.20578 | 0.20578 | 0.20578 | 0.0 | 0.25 Other | | 0.01924 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448020.0 ave 448020 max 448020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448020 Ave neighs/atom = 112.00500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.407310880116, Press = -0.955753290208542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13897.677 -13897.677 -14027.659 -14027.659 251.45941 251.45941 47769.824 47769.824 1708.4005 1708.4005 15000 -13898.712 -13898.712 -14029.58 -14029.58 253.17251 253.17251 47774.279 47774.279 1492.9659 1492.9659 Loop time of 82.013 on 1 procs for 1000 steps with 4000 atoms Performance: 1.053 ns/day, 22.781 hours/ns, 12.193 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.755 | 81.755 | 81.755 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051372 | 0.051372 | 0.051372 | 0.0 | 0.06 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.18775 | 0.18775 | 0.18775 | 0.0 | 0.23 Other | | 0.01926 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447818.0 ave 447818 max 447818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447818 Ave neighs/atom = 111.95450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.362237335292, Press = -1.73352042840008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13898.712 -13898.712 -14029.58 -14029.58 253.17251 253.17251 47774.279 47774.279 1492.9659 1492.9659 16000 -13897.928 -13897.928 -14029.161 -14029.161 253.87854 253.87854 47801.398 47801.398 713.10637 713.10637 Loop time of 88.1693 on 1 procs for 1000 steps with 4000 atoms Performance: 0.980 ns/day, 24.491 hours/ns, 11.342 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.861 | 87.861 | 87.861 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058764 | 0.058764 | 0.058764 | 0.0 | 0.07 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.23027 | 0.23027 | 0.23027 | 0.0 | 0.26 Other | | 0.01933 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448204.0 ave 448204 max 448204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448204 Ave neighs/atom = 112.05100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.35652266299, Press = -2.66201546324795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13897.928 -13897.928 -14029.161 -14029.161 253.87854 253.87854 47801.398 47801.398 713.10637 713.10637 17000 -13900.901 -13900.901 -14028.276 -14028.276 246.41611 246.41611 47820.955 47820.955 209.71172 209.71172 Loop time of 87.6 on 1 procs for 1000 steps with 4000 atoms Performance: 0.986 ns/day, 24.333 hours/ns, 11.416 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.352 | 87.352 | 87.352 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062638 | 0.062638 | 0.062638 | 0.0 | 0.07 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.1665 | 0.1665 | 0.1665 | 0.0 | 0.19 Other | | 0.01906 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446986.0 ave 446986 max 446986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446986 Ave neighs/atom = 111.74650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.345140281362, Press = -1.47301107542568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13900.901 -13900.901 -14028.276 -14028.276 246.41611 246.41611 47820.955 47820.955 209.71172 209.71172 18000 -13898.596 -13898.596 -14028.937 -14028.937 252.15322 252.15322 47834.305 47834.305 -220.67182 -220.67182 Loop time of 83.8001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.031 ns/day, 23.278 hours/ns, 11.933 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.533 | 83.533 | 83.533 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038788 | 0.038788 | 0.038788 | 0.0 | 0.05 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.20176 | 0.20176 | 0.20176 | 0.0 | 0.24 Other | | 0.02682 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446086.0 ave 446086 max 446086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446086 Ave neighs/atom = 111.52150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.362323541585, Press = -0.468583567339747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13898.596 -13898.596 -14028.937 -14028.937 252.15322 252.15322 47834.305 47834.305 -220.67182 -220.67182 19000 -13898.539 -13898.539 -14026.536 -14026.536 247.61772 247.61772 47827.109 47827.109 206.96766 206.96766 Loop time of 84.7242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.020 ns/day, 23.534 hours/ns, 11.803 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.469 | 84.469 | 84.469 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049292 | 0.049292 | 0.049292 | 0.0 | 0.06 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.18716 | 0.18716 | 0.18716 | 0.0 | 0.22 Other | | 0.0191 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445712.0 ave 445712 max 445712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445712 Ave neighs/atom = 111.42800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.298294781959, Press = 0.714245453881966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13898.539 -13898.539 -14026.536 -14026.536 247.61772 247.61772 47827.109 47827.109 206.96766 206.96766 20000 -13898.517 -13898.517 -14028.402 -14028.402 251.27134 251.27134 47831.064 47831.064 -73.450815 -73.450815 Loop time of 90.1477 on 1 procs for 1000 steps with 4000 atoms Performance: 0.958 ns/day, 25.041 hours/ns, 11.093 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.861 | 89.861 | 89.861 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038919 | 0.038919 | 0.038919 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.20896 | 0.20896 | 0.20896 | 0.0 | 0.23 Other | | 0.03914 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445776.0 ave 445776 max 445776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445776 Ave neighs/atom = 111.44400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.287863675896, Press = 0.375854344262078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13898.517 -13898.517 -14028.402 -14028.402 251.27134 251.27134 47831.064 47831.064 -73.450815 -73.450815 21000 -13896.015 -13896.015 -14026.901 -14026.901 253.20875 253.20875 47817.541 47817.541 543.37877 543.37877 Loop time of 82.0427 on 1 procs for 1000 steps with 4000 atoms Performance: 1.053 ns/day, 22.790 hours/ns, 12.189 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.819 | 81.819 | 81.819 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038338 | 0.038338 | 0.038338 | 0.0 | 0.05 Output | 0.0004273 | 0.0004273 | 0.0004273 | 0.0 | 0.00 Modify | 0.16632 | 0.16632 | 0.16632 | 0.0 | 0.20 Other | | 0.01897 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445572.0 ave 445572 max 445572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445572 Ave neighs/atom = 111.39300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.262736348022, Press = 1.2571179082843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13896.015 -13896.015 -14026.901 -14026.901 253.20875 253.20875 47817.541 47817.541 543.37877 543.37877 22000 -13898.601 -13898.601 -14029.818 -14029.818 253.84826 253.84826 47781.945 47781.945 1223.8038 1223.8038 Loop time of 75.7293 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.036 hours/ns, 13.205 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.504 | 75.504 | 75.504 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038902 | 0.038902 | 0.038902 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16769 | 0.16769 | 0.16769 | 0.0 | 0.22 Other | | 0.01912 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446502.0 ave 446502 max 446502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446502 Ave neighs/atom = 111.62550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.330336729988, Press = 0.877577776962236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13898.601 -13898.601 -14029.818 -14029.818 253.84826 253.84826 47781.945 47781.945 1223.8038 1223.8038 23000 -13899.878 -13899.878 -14030.334 -14030.334 252.37641 252.37641 47771.686 47771.686 1410.1108 1410.1108 Loop time of 79.0705 on 1 procs for 1000 steps with 4000 atoms Performance: 1.093 ns/day, 21.964 hours/ns, 12.647 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.816 | 78.816 | 78.816 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038662 | 0.038662 | 0.038662 | 0.0 | 0.05 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.19572 | 0.19572 | 0.19572 | 0.0 | 0.25 Other | | 0.01954 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447828.0 ave 447828 max 447828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447828 Ave neighs/atom = 111.95700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.358079929614, Press = 0.453514517367113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13899.878 -13899.878 -14030.334 -14030.334 252.37641 252.37641 47771.686 47771.686 1410.1108 1410.1108 24000 -13895.094 -13895.094 -14029.31 -14029.31 259.65076 259.65076 47793.412 47793.412 969.80633 969.80633 Loop time of 77.02 on 1 procs for 1000 steps with 4000 atoms Performance: 1.122 ns/day, 21.394 hours/ns, 12.984 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.795 | 76.795 | 76.795 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039292 | 0.039292 | 0.039292 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.1666 | 0.1666 | 0.1666 | 0.0 | 0.22 Other | | 0.01922 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448098.0 ave 448098 max 448098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448098 Ave neighs/atom = 112.02450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.394749226463, Press = -0.6469172071035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13895.094 -13895.094 -14029.31 -14029.31 259.65076 259.65076 47793.412 47793.412 969.80633 969.80633 25000 -13899.303 -13899.303 -14029.587 -14029.587 252.04318 252.04318 47762.662 47762.662 1851.1634 1851.1634 Loop time of 78.1617 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.712 hours/ns, 12.794 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.932 | 77.932 | 77.932 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042195 | 0.042195 | 0.042195 | 0.0 | 0.05 Output | 3.88e-05 | 3.88e-05 | 3.88e-05 | 0.0 | 0.00 Modify | 0.16791 | 0.16791 | 0.16791 | 0.0 | 0.21 Other | | 0.01924 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447036.0 ave 447036 max 447036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447036 Ave neighs/atom = 111.75900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.393882530143, Press = -2.13851966346288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13899.303 -13899.303 -14029.587 -14029.587 252.04318 252.04318 47762.662 47762.662 1851.1634 1851.1634 26000 -13897.879 -13897.879 -14029.059 -14029.059 253.77652 253.77652 47804.365 47804.365 556.68655 556.68655 Loop time of 71.9714 on 1 procs for 1000 steps with 4000 atoms Performance: 1.200 ns/day, 19.992 hours/ns, 13.894 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.748 | 71.748 | 71.748 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038483 | 0.038483 | 0.038483 | 0.0 | 0.05 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.16578 | 0.16578 | 0.16578 | 0.0 | 0.23 Other | | 0.01933 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448698.0 ave 448698 max 448698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448698 Ave neighs/atom = 112.17450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.455627535304, Press = -3.05221732512173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13897.879 -13897.879 -14029.059 -14029.059 253.77652 253.77652 47804.365 47804.365 556.68655 556.68655 27000 -13896.043 -13896.043 -14029.078 -14029.078 257.36459 257.36459 47838.417 47838.417 -303.9775 -303.9775 Loop time of 68.4371 on 1 procs for 1000 steps with 4000 atoms Performance: 1.262 ns/day, 19.010 hours/ns, 14.612 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.214 | 68.214 | 68.214 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038461 | 0.038461 | 0.038461 | 0.0 | 0.06 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.16518 | 0.16518 | 0.16518 | 0.0 | 0.24 Other | | 0.01893 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446736.0 ave 446736 max 446736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446736 Ave neighs/atom = 111.68400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.461500228712, Press = -0.944509509479242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13896.043 -13896.043 -14029.078 -14029.078 257.36459 257.36459 47838.417 47838.417 -303.9775 -303.9775 28000 -13898.611 -13898.611 -14028.32 -14028.32 250.93037 250.93037 47840.418 47840.418 -322.43979 -322.43979 Loop time of 69.0688 on 1 procs for 1000 steps with 4000 atoms Performance: 1.251 ns/day, 19.186 hours/ns, 14.478 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.846 | 68.846 | 68.846 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038216 | 0.038216 | 0.038216 | 0.0 | 0.06 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.16563 | 0.16563 | 0.16563 | 0.0 | 0.24 Other | | 0.0192 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445260.0 ave 445260 max 445260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445260 Ave neighs/atom = 111.31500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.532908644974, Press = -0.567328122770515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13898.611 -13898.611 -14028.32 -14028.32 250.93037 250.93037 47840.418 47840.418 -322.43979 -322.43979 29000 -13894.962 -13894.962 -14026.017 -14026.017 253.53585 253.53585 47875.218 47875.218 -1146.1197 -1146.1197 Loop time of 68.1324 on 1 procs for 1000 steps with 4000 atoms Performance: 1.268 ns/day, 18.926 hours/ns, 14.677 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.911 | 67.911 | 67.911 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038183 | 0.038183 | 0.038183 | 0.0 | 0.06 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.16441 | 0.16441 | 0.16441 | 0.0 | 0.24 Other | | 0.01889 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445270.0 ave 445270 max 445270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445270 Ave neighs/atom = 111.31750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.546207044256, Press = 0.574044926015245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13894.962 -13894.962 -14026.017 -14026.017 253.53585 253.53585 47875.218 47875.218 -1146.1197 -1146.1197 30000 -13900.992 -13900.992 -14030.613 -14030.613 250.76068 250.76068 47884.684 47884.684 -1896.736 -1896.736 Loop time of 68.349 on 1 procs for 1000 steps with 4000 atoms Performance: 1.264 ns/day, 18.986 hours/ns, 14.631 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.126 | 68.126 | 68.126 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038872 | 0.038872 | 0.038872 | 0.0 | 0.06 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16531 | 0.16531 | 0.16531 | 0.0 | 0.24 Other | | 0.01917 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444166.0 ave 444166 max 444166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444166 Ave neighs/atom = 111.04150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.573339538746, Press = 1.89825595063612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13900.992 -13900.992 -14030.613 -14030.613 250.76068 250.76068 47884.684 47884.684 -1896.736 -1896.736 31000 -13895.155 -13895.155 -14026.469 -14026.469 254.03585 254.03585 47833.089 47833.089 9.5504634 9.5504634 Loop time of 67.8968 on 1 procs for 1000 steps with 4000 atoms Performance: 1.273 ns/day, 18.860 hours/ns, 14.728 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.674 | 67.674 | 67.674 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038204 | 0.038204 | 0.038204 | 0.0 | 0.06 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.16516 | 0.16516 | 0.16516 | 0.0 | 0.24 Other | | 0.01905 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444060.0 ave 444060 max 444060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444060 Ave neighs/atom = 111.01500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.597360318681, Press = 1.13697472761287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13895.155 -13895.155 -14026.469 -14026.469 254.03585 254.03585 47833.089 47833.089 9.5504634 9.5504634 32000 -13898.816 -13898.816 -14032.262 -14032.262 258.16013 258.16013 47832.378 47832.378 -478.07282 -478.07282 Loop time of 68.4279 on 1 procs for 1000 steps with 4000 atoms Performance: 1.263 ns/day, 19.008 hours/ns, 14.614 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.206 | 68.206 | 68.206 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038579 | 0.038579 | 0.038579 | 0.0 | 0.06 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.16482 | 0.16482 | 0.16482 | 0.0 | 0.24 Other | | 0.01898 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445406.0 ave 445406 max 445406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445406 Ave neighs/atom = 111.35150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.593921218656, Press = 0.536504229241504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13898.816 -13898.816 -14032.262 -14032.262 258.16013 258.16013 47832.378 47832.378 -478.07282 -478.07282 33000 -13894.918 -13894.918 -14027.416 -14027.416 256.32614 256.32614 47827.314 47827.314 272.18803 272.18803 Loop time of 68.263 on 1 procs for 1000 steps with 4000 atoms Performance: 1.266 ns/day, 18.962 hours/ns, 14.649 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.04 | 68.04 | 68.04 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037857 | 0.037857 | 0.037857 | 0.0 | 0.06 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.1657 | 0.1657 | 0.1657 | 0.0 | 0.24 Other | | 0.01903 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445754.0 ave 445754 max 445754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445754 Ave neighs/atom = 111.43850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.641943084048, Press = 1.20997903273181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13894.918 -13894.918 -14027.416 -14027.416 256.32614 256.32614 47827.314 47827.314 272.18803 272.18803 34000 -13899.177 -13899.177 -14029.622 -14029.622 252.35484 252.35484 47793.897 47793.897 880.90202 880.90202 Loop time of 68.2982 on 1 procs for 1000 steps with 4000 atoms Performance: 1.265 ns/day, 18.972 hours/ns, 14.642 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.076 | 68.076 | 68.076 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03849 | 0.03849 | 0.03849 | 0.0 | 0.06 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.16482 | 0.16482 | 0.16482 | 0.0 | 0.24 Other | | 0.019 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446038.0 ave 446038 max 446038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446038 Ave neighs/atom = 111.50950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.671782783895, Press = 1.61464976736917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13899.177 -13899.177 -14029.622 -14029.622 252.35484 252.35484 47793.897 47793.897 880.90202 880.90202 35000 -13896.698 -13896.698 -14026.277 -14026.277 250.68039 250.68039 47765.446 47765.446 2017.4619 2017.4619 Loop time of 68.4464 on 1 procs for 1000 steps with 4000 atoms Performance: 1.262 ns/day, 19.013 hours/ns, 14.610 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.225 | 68.225 | 68.225 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038402 | 0.038402 | 0.038402 | 0.0 | 0.06 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16427 | 0.16427 | 0.16427 | 0.0 | 0.24 Other | | 0.01887 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447366.0 ave 447366 max 447366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447366 Ave neighs/atom = 111.84150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.673345003882, Press = 1.7270047187433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13896.698 -13896.698 -14026.277 -14026.277 250.68039 250.68039 47765.446 47765.446 2017.4619 2017.4619 36000 -13898.24 -13898.24 -14028.721 -14028.721 252.42518 252.42518 47791.548 47791.548 1062.6164 1062.6164 Loop time of 68.8806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.254 ns/day, 19.134 hours/ns, 14.518 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.657 | 68.657 | 68.657 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039154 | 0.039154 | 0.039154 | 0.0 | 0.06 Output | 4.74e-05 | 4.74e-05 | 4.74e-05 | 0.0 | 0.00 Modify | 0.16492 | 0.16492 | 0.16492 | 0.0 | 0.24 Other | | 0.01919 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448008.0 ave 448008 max 448008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448008 Ave neighs/atom = 112.00200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.636051684617, Press = 0.55972506536846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13898.24 -13898.24 -14028.721 -14028.721 252.42518 252.42518 47791.548 47791.548 1062.6164 1062.6164 37000 -13898.895 -13898.895 -14028.013 -14028.013 249.78771 249.78771 47791.318 47791.318 1106.5544 1106.5544 Loop time of 68.7319 on 1 procs for 1000 steps with 4000 atoms Performance: 1.257 ns/day, 19.092 hours/ns, 14.549 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.51 | 68.51 | 68.51 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038397 | 0.038397 | 0.038397 | 0.0 | 0.06 Output | 3.95e-05 | 3.95e-05 | 3.95e-05 | 0.0 | 0.00 Modify | 0.16488 | 0.16488 | 0.16488 | 0.0 | 0.24 Other | | 0.01902 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447786.0 ave 447786 max 447786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447786 Ave neighs/atom = 111.94650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.628438636045, Press = 0.309522652892678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13898.895 -13898.895 -14028.013 -14028.013 249.78771 249.78771 47791.318 47791.318 1106.5544 1106.5544 38000 -13897.837 -13897.837 -14029.773 -14029.773 255.23887 255.23887 47804.527 47804.527 632.5025 632.5025 Loop time of 68.7127 on 1 procs for 1000 steps with 4000 atoms Performance: 1.257 ns/day, 19.087 hours/ns, 14.553 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.489 | 68.489 | 68.489 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038573 | 0.038573 | 0.038573 | 0.0 | 0.06 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.16553 | 0.16553 | 0.16553 | 0.0 | 0.24 Other | | 0.01911 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447230.0 ave 447230 max 447230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447230 Ave neighs/atom = 111.80750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.550542312845, Press = 0.513221715502834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13897.837 -13897.837 -14029.773 -14029.773 255.23887 255.23887 47804.527 47804.527 632.5025 632.5025 39000 -13899.549 -13899.549 -14029.065 -14029.065 250.55757 250.55757 47763.25 47763.25 1886.4151 1886.4151 Loop time of 68.6308 on 1 procs for 1000 steps with 4000 atoms Performance: 1.259 ns/day, 19.064 hours/ns, 14.571 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.409 | 68.409 | 68.409 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038204 | 0.038204 | 0.038204 | 0.0 | 0.06 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16488 | 0.16488 | 0.16488 | 0.0 | 0.24 Other | | 0.01908 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447226.0 ave 447226 max 447226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447226 Ave neighs/atom = 111.80650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.546606246201, Press = 0.564271239180813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13899.549 -13899.549 -14029.065 -14029.065 250.55757 250.55757 47763.25 47763.25 1886.4151 1886.4151 40000 -13893.451 -13893.451 -14026.369 -14026.369 257.13879 257.13879 47736.052 47736.052 2990.8019 2990.8019 Loop time of 68.5073 on 1 procs for 1000 steps with 4000 atoms Performance: 1.261 ns/day, 19.030 hours/ns, 14.597 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.286 | 68.286 | 68.286 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038146 | 0.038146 | 0.038146 | 0.0 | 0.06 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.16406 | 0.16406 | 0.16406 | 0.0 | 0.24 Other | | 0.01886 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448132.0 ave 448132 max 448132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448132 Ave neighs/atom = 112.03300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.577548237889, Press = -0.243813862214218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13893.451 -13893.451 -14026.369 -14026.369 257.13879 257.13879 47736.052 47736.052 2990.8019 2990.8019 41000 -13900.292 -13900.292 -14029.85 -14029.85 250.63999 250.63999 47774.77 47774.77 1355.2049 1355.2049 Loop time of 68.6148 on 1 procs for 1000 steps with 4000 atoms Performance: 1.259 ns/day, 19.060 hours/ns, 14.574 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.393 | 68.393 | 68.393 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03843 | 0.03843 | 0.03843 | 0.0 | 0.06 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.1648 | 0.1648 | 0.1648 | 0.0 | 0.24 Other | | 0.01893 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 449216.0 ave 449216 max 449216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449216 Ave neighs/atom = 112.30400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.569568053173, Press = -0.465757922054797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13900.292 -13900.292 -14029.85 -14029.85 250.63999 250.63999 47774.77 47774.77 1355.2049 1355.2049 42000 -13900.46 -13900.46 -14031.313 -14031.313 253.14442 253.14442 47810.679 47810.679 189.08288 189.08288 Loop time of 68.7604 on 1 procs for 1000 steps with 4000 atoms Performance: 1.257 ns/day, 19.100 hours/ns, 14.543 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.538 | 68.538 | 68.538 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038643 | 0.038643 | 0.038643 | 0.0 | 0.06 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16465 | 0.16465 | 0.16465 | 0.0 | 0.24 Other | | 0.01935 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447888.0 ave 447888 max 447888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447888 Ave neighs/atom = 111.97200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.573974169299, Press = -0.181768750659204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13900.46 -13900.46 -14031.313 -14031.313 253.14442 253.14442 47810.679 47810.679 189.08288 189.08288 43000 -13896.228 -13896.228 -14026.612 -14026.612 252.23685 252.23685 47820.897 47820.897 389.46237 389.46237 Loop time of 68.637 on 1 procs for 1000 steps with 4000 atoms Performance: 1.259 ns/day, 19.066 hours/ns, 14.569 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.415 | 68.415 | 68.415 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038597 | 0.038597 | 0.038597 | 0.0 | 0.06 Output | 3.9e-05 | 3.9e-05 | 3.9e-05 | 0.0 | 0.00 Modify | 0.16449 | 0.16449 | 0.16449 | 0.0 | 0.24 Other | | 0.01898 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446596.0 ave 446596 max 446596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446596 Ave neighs/atom = 111.64900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.557495201964, Press = -0.465905812129933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13896.228 -13896.228 -14026.612 -14026.612 252.23685 252.23685 47820.897 47820.897 389.46237 389.46237 44000 -13900.259 -13900.259 -14030.292 -14030.292 251.55815 251.55815 47852.205 47852.205 -912.97443 -912.97443 Loop time of 68.1525 on 1 procs for 1000 steps with 4000 atoms Performance: 1.268 ns/day, 18.931 hours/ns, 14.673 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.931 | 67.931 | 67.931 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038171 | 0.038171 | 0.038171 | 0.0 | 0.06 Output | 7.42e-05 | 7.42e-05 | 7.42e-05 | 0.0 | 0.00 Modify | 0.16404 | 0.16404 | 0.16404 | 0.0 | 0.24 Other | | 0.01906 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446212.0 ave 446212 max 446212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446212 Ave neighs/atom = 111.55300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.560180535954, Press = -1.23960467425097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13900.259 -13900.259 -14030.292 -14030.292 251.55815 251.55815 47852.205 47852.205 -912.97443 -912.97443 45000 -13895.747 -13895.747 -14026.411 -14026.411 252.77849 252.77849 47881.88 47881.88 -1329.4132 -1329.4132 Loop time of 68.2235 on 1 procs for 1000 steps with 4000 atoms Performance: 1.266 ns/day, 18.951 hours/ns, 14.658 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.999 | 67.999 | 67.999 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038151 | 0.038151 | 0.038151 | 0.0 | 0.06 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.16707 | 0.16707 | 0.16707 | 0.0 | 0.24 Other | | 0.01906 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445250.0 ave 445250 max 445250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445250 Ave neighs/atom = 111.31250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.544353230155, Press = -0.516043242014919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13895.747 -13895.747 -14026.411 -14026.411 252.77849 252.77849 47881.88 47881.88 -1329.4132 -1329.4132 46000 -13896.373 -13896.373 -14028.125 -14028.125 254.88367 254.88367 47863.409 47863.409 -999.71978 -999.71978 Loop time of 68.5304 on 1 procs for 1000 steps with 4000 atoms Performance: 1.261 ns/day, 19.036 hours/ns, 14.592 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.308 | 68.308 | 68.308 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038512 | 0.038512 | 0.038512 | 0.0 | 0.06 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16493 | 0.16493 | 0.16493 | 0.0 | 0.24 Other | | 0.019 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444252.0 ave 444252 max 444252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444252 Ave neighs/atom = 111.06300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.520718852129, Press = -0.0965470132014262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13896.373 -13896.373 -14028.125 -14028.125 254.88367 254.88367 47863.409 47863.409 -999.71978 -999.71978 47000 -13897.941 -13897.941 -14026.229 -14026.229 248.1817 248.1817 47864.576 47864.576 -819.79445 -819.79445 Loop time of 67.9688 on 1 procs for 1000 steps with 4000 atoms Performance: 1.271 ns/day, 18.880 hours/ns, 14.713 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.748 | 67.748 | 67.748 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039221 | 0.039221 | 0.039221 | 0.0 | 0.06 Output | 5.23e-05 | 5.23e-05 | 5.23e-05 | 0.0 | 0.00 Modify | 0.16317 | 0.16317 | 0.16317 | 0.0 | 0.24 Other | | 0.01874 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444574.0 ave 444574 max 444574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444574 Ave neighs/atom = 111.14350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.506561436137, Press = -0.107489775701871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13897.941 -13897.941 -14026.229 -14026.229 248.1817 248.1817 47864.576 47864.576 -819.79445 -819.79445 48000 -13898.158 -13898.158 -14025.81 -14025.81 246.95094 246.95094 47857.131 47857.131 -508.12818 -508.12818 Loop time of 68.175 on 1 procs for 1000 steps with 4000 atoms Performance: 1.267 ns/day, 18.938 hours/ns, 14.668 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.952 | 67.952 | 67.952 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038334 | 0.038334 | 0.038334 | 0.0 | 0.06 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16534 | 0.16534 | 0.16534 | 0.0 | 0.24 Other | | 0.01907 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444800.0 ave 444800 max 444800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444800 Ave neighs/atom = 111.20000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.482049848421, Press = 0.553758236910193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13898.158 -13898.158 -14025.81 -14025.81 246.95094 246.95094 47857.131 47857.131 -508.12818 -508.12818 49000 -13895.34 -13895.34 -14026.743 -14026.743 254.20871 254.20871 47852.312 47852.312 -494.56051 -494.56051 Loop time of 68.1211 on 1 procs for 1000 steps with 4000 atoms Performance: 1.268 ns/day, 18.923 hours/ns, 14.680 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.895 | 67.895 | 67.895 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043019 | 0.043019 | 0.043019 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16399 | 0.16399 | 0.16399 | 0.0 | 0.24 Other | | 0.01899 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445104.0 ave 445104 max 445104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445104 Ave neighs/atom = 111.27600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.498131205266, Press = 0.892783966165064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13895.34 -13895.34 -14026.743 -14026.743 254.20871 254.20871 47852.312 47852.312 -494.56051 -494.56051 50000 -13899.844 -13899.844 -14028.36 -14028.36 248.62217 248.62217 47818.593 47818.593 257.13768 257.13768 Loop time of 66.9184 on 1 procs for 1000 steps with 4000 atoms Performance: 1.291 ns/day, 18.588 hours/ns, 14.944 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.7 | 66.7 | 66.7 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037582 | 0.037582 | 0.037582 | 0.0 | 0.06 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.16171 | 0.16171 | 0.16171 | 0.0 | 0.24 Other | | 0.01865 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445028.0 ave 445028 max 445028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445028 Ave neighs/atom = 111.25700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.502953622404, Press = 1.60132143442066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13899.844 -13899.844 -14028.36 -14028.36 248.62217 248.62217 47818.593 47818.593 257.13768 257.13768 51000 -13900.975 -13900.975 -14029.442 -14029.442 248.52742 248.52742 47797.982 47797.982 671.18177 671.18177 Loop time of 83.1395 on 1 procs for 1000 steps with 4000 atoms Performance: 1.039 ns/day, 23.094 hours/ns, 12.028 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.834 | 82.834 | 82.834 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058611 | 0.058611 | 0.058611 | 0.0 | 0.07 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.22716 | 0.22716 | 0.22716 | 0.0 | 0.27 Other | | 0.01932 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446452.0 ave 446452 max 446452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446452 Ave neighs/atom = 111.61300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.510358552274, Press = 1.13343447266495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13900.975 -13900.975 -14029.442 -14029.442 248.52742 248.52742 47797.982 47797.982 671.18177 671.18177 52000 -13895.969 -13895.969 -14027.933 -14027.933 255.29214 255.29214 47818.792 47818.792 377.88384 377.88384 Loop time of 92.7608 on 1 procs for 1000 steps with 4000 atoms Performance: 0.931 ns/day, 25.767 hours/ns, 10.780 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.416 | 92.416 | 92.416 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039065 | 0.039065 | 0.039065 | 0.0 | 0.04 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.26622 | 0.26622 | 0.26622 | 0.0 | 0.29 Other | | 0.0392 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447238.0 ave 447238 max 447238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447238 Ave neighs/atom = 111.80950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.477832150508, Press = 0.444130329119607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13895.969 -13895.969 -14027.933 -14027.933 255.29214 255.29214 47818.792 47818.792 377.88384 377.88384 53000 -13903.122 -13903.122 -14031.775 -14031.775 248.88898 248.88898 47822.033 47822.033 -286.73278 -286.73278 Loop time of 95.1659 on 1 procs for 1000 steps with 4000 atoms Performance: 0.908 ns/day, 26.435 hours/ns, 10.508 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.838 | 94.838 | 94.838 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098798 | 0.098798 | 0.098798 | 0.0 | 0.10 Output | 4.08e-05 | 4.08e-05 | 4.08e-05 | 0.0 | 0.00 Modify | 0.2101 | 0.2101 | 0.2101 | 0.0 | 0.22 Other | | 0.01888 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446398.0 ave 446398 max 446398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446398 Ave neighs/atom = 111.59950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.453685644641, Press = 0.308585607924254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13903.122 -13903.122 -14031.775 -14031.775 248.88898 248.88898 47822.033 47822.033 -286.73278 -286.73278 54000 -13897.557 -13897.557 -14027.123 -14027.123 250.65277 250.65277 47823.514 47823.514 279.05343 279.05343 Loop time of 90.5441 on 1 procs for 1000 steps with 4000 atoms Performance: 0.954 ns/day, 25.151 hours/ns, 11.044 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.279 | 90.279 | 90.279 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038739 | 0.038739 | 0.038739 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.20571 | 0.20571 | 0.20571 | 0.0 | 0.23 Other | | 0.02091 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446152.0 ave 446152 max 446152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446152 Ave neighs/atom = 111.53800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.436545692452, Press = 0.781617095062181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13897.557 -13897.557 -14027.123 -14027.123 250.65277 250.65277 47823.514 47823.514 279.05343 279.05343 55000 -13898.557 -13898.557 -14030.172 -14030.172 254.6186 254.6186 47776.299 47776.299 1323.4457 1323.4457 Loop time of 90.5445 on 1 procs for 1000 steps with 4000 atoms Performance: 0.954 ns/day, 25.151 hours/ns, 11.044 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.281 | 90.281 | 90.281 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038673 | 0.038673 | 0.038673 | 0.0 | 0.04 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.20535 | 0.20535 | 0.20535 | 0.0 | 0.23 Other | | 0.01901 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446182.0 ave 446182 max 446182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446182 Ave neighs/atom = 111.54550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.417641256027, Press = 1.7597102398559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13898.557 -13898.557 -14030.172 -14030.172 254.6186 254.6186 47776.299 47776.299 1323.4457 1323.4457 56000 -13899.915 -13899.915 -14029.599 -14029.599 250.88332 250.88332 47775.604 47775.604 1339.601 1339.601 Loop time of 90.0538 on 1 procs for 1000 steps with 4000 atoms Performance: 0.959 ns/day, 25.015 hours/ns, 11.104 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.783 | 89.783 | 89.783 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039167 | 0.039167 | 0.039167 | 0.0 | 0.04 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.21261 | 0.21261 | 0.21261 | 0.0 | 0.24 Other | | 0.01911 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447702.0 ave 447702 max 447702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447702 Ave neighs/atom = 111.92550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.405827093512, Press = 1.16616936793983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13899.915 -13899.915 -14029.599 -14029.599 250.88332 250.88332 47775.604 47775.604 1339.601 1339.601 57000 -13896.555 -13896.555 -14031.236 -14031.236 260.54874 260.54874 47791.152 47791.152 891.07036 891.07036 Loop time of 89.0781 on 1 procs for 1000 steps with 4000 atoms Performance: 0.970 ns/day, 24.744 hours/ns, 11.226 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.765 | 88.765 | 88.765 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039069 | 0.039069 | 0.039069 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.25539 | 0.25539 | 0.25539 | 0.0 | 0.29 Other | | 0.01911 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447852.0 ave 447852 max 447852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447852 Ave neighs/atom = 111.96300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.420904912021, Press = 0.532142903345895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13896.555 -13896.555 -14031.236 -14031.236 260.54874 260.54874 47791.152 47791.152 891.07036 891.07036 58000 -13895.679 -13895.679 -14027.986 -14027.986 255.95689 255.95689 47788.55 47788.55 1266.9881 1266.9881 Loop time of 81.6682 on 1 procs for 1000 steps with 4000 atoms Performance: 1.058 ns/day, 22.686 hours/ns, 12.245 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.443 | 81.443 | 81.443 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038895 | 0.038895 | 0.038895 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16691 | 0.16691 | 0.16691 | 0.0 | 0.20 Other | | 0.01923 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447474.0 ave 447474 max 447474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447474 Ave neighs/atom = 111.86850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.430117572393, Press = 0.111604275540966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13895.679 -13895.679 -14027.986 -14027.986 255.95689 255.95689 47788.55 47788.55 1266.9881 1266.9881 59000 -13898.169 -13898.169 -14030.131 -14030.131 255.28911 255.28911 47800.433 47800.433 633.23058 633.23058 Loop time of 78.0459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.107 ns/day, 21.679 hours/ns, 12.813 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.762 | 77.762 | 77.762 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059062 | 0.059062 | 0.059062 | 0.0 | 0.08 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.20559 | 0.20559 | 0.20559 | 0.0 | 0.26 Other | | 0.01923 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447762.0 ave 447762 max 447762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447762 Ave neighs/atom = 111.94050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.432189424245, Press = 0.0723508370175138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13898.169 -13898.169 -14030.131 -14030.131 255.28911 255.28911 47800.433 47800.433 633.23058 633.23058 60000 -13896.448 -13896.448 -14028.433 -14028.433 255.33526 255.33526 47812.451 47812.451 453.71424 453.71424 Loop time of 71.636 on 1 procs for 1000 steps with 4000 atoms Performance: 1.206 ns/day, 19.899 hours/ns, 13.959 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.392 | 71.392 | 71.392 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039223 | 0.039223 | 0.039223 | 0.0 | 0.05 Output | 7.23e-05 | 7.23e-05 | 7.23e-05 | 0.0 | 0.00 Modify | 0.1854 | 0.1854 | 0.1854 | 0.0 | 0.26 Other | | 0.01931 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446892.0 ave 446892 max 446892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446892 Ave neighs/atom = 111.72300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.440366679287, Press = 0.110174317524447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13896.448 -13896.448 -14028.433 -14028.433 255.33526 255.33526 47812.451 47812.451 453.71424 453.71424 61000 -13897.973 -13897.973 -14027.509 -14027.509 250.59715 250.59715 47804.942 47804.942 721.58958 721.58958 Loop time of 69.9212 on 1 procs for 1000 steps with 4000 atoms Performance: 1.236 ns/day, 19.423 hours/ns, 14.302 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.697 | 69.697 | 69.697 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039656 | 0.039656 | 0.039656 | 0.0 | 0.06 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.16509 | 0.16509 | 0.16509 | 0.0 | 0.24 Other | | 0.01901 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446302.0 ave 446302 max 446302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446302 Ave neighs/atom = 111.57550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.440178981538, Press = -0.0526633634804416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13897.973 -13897.973 -14027.509 -14027.509 250.59715 250.59715 47804.942 47804.942 721.58958 721.58958 62000 -13900.089 -13900.089 -14029.467 -14029.467 250.29048 250.29048 47811.457 47811.457 306.13841 306.13841 Loop time of 68.2553 on 1 procs for 1000 steps with 4000 atoms Performance: 1.266 ns/day, 18.960 hours/ns, 14.651 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.03 | 68.03 | 68.03 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038334 | 0.038334 | 0.038334 | 0.0 | 0.06 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.16788 | 0.16788 | 0.16788 | 0.0 | 0.25 Other | | 0.01898 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446902.0 ave 446902 max 446902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446902 Ave neighs/atom = 111.72550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.440816165281, Press = -0.215018336329205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13900.089 -13900.089 -14029.467 -14029.467 250.29048 250.29048 47811.457 47811.457 306.13841 306.13841 63000 -13895.889 -13895.889 -14028.161 -14028.161 255.88807 255.88807 47817.627 47817.627 362.84489 362.84489 Loop time of 68.5969 on 1 procs for 1000 steps with 4000 atoms Performance: 1.260 ns/day, 19.055 hours/ns, 14.578 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.373 | 68.373 | 68.373 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038728 | 0.038728 | 0.038728 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16599 | 0.16599 | 0.16599 | 0.0 | 0.24 Other | | 0.01902 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446650.0 ave 446650 max 446650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446650 Ave neighs/atom = 111.66250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.445248800688, Press = -0.641253713652756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13895.889 -13895.889 -14028.161 -14028.161 255.88807 255.88807 47817.627 47817.627 362.84489 362.84489 64000 -13899.869 -13899.869 -14029.996 -14029.996 251.73942 251.73942 47843.344 47843.344 -638.14959 -638.14959 Loop time of 68.3098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.265 ns/day, 18.975 hours/ns, 14.639 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.088 | 68.088 | 68.088 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038137 | 0.038137 | 0.038137 | 0.0 | 0.06 Output | 4.17e-05 | 4.17e-05 | 4.17e-05 | 0.0 | 0.00 Modify | 0.16473 | 0.16473 | 0.16473 | 0.0 | 0.24 Other | | 0.01883 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446370.0 ave 446370 max 446370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446370 Ave neighs/atom = 111.59250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.461968103504, Press = -0.90622901756224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13899.869 -13899.869 -14029.996 -14029.996 251.73942 251.73942 47843.344 47843.344 -638.14959 -638.14959 65000 -13898.213 -13898.213 -14027.792 -14027.792 250.67951 250.67951 47847.491 47847.491 -542.00966 -542.00966 Loop time of 66.6527 on 1 procs for 1000 steps with 4000 atoms Performance: 1.296 ns/day, 18.515 hours/ns, 15.003 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.434 | 66.434 | 66.434 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03803 | 0.03803 | 0.03803 | 0.0 | 0.06 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16231 | 0.16231 | 0.16231 | 0.0 | 0.24 Other | | 0.01871 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445258.0 ave 445258 max 445258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445258 Ave neighs/atom = 111.31450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.441251484309, Press = -0.272357906771982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13898.213 -13898.213 -14027.792 -14027.792 250.67951 250.67951 47847.491 47847.491 -542.00966 -542.00966 66000 -13900.852 -13900.852 -14031.46 -14031.46 252.67071 252.67071 47839.236 47839.236 -699.29028 -699.29028 Loop time of 64.959 on 1 procs for 1000 steps with 4000 atoms Performance: 1.330 ns/day, 18.044 hours/ns, 15.394 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.741 | 64.741 | 64.741 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037245 | 0.037245 | 0.037245 | 0.0 | 0.06 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16239 | 0.16239 | 0.16239 | 0.0 | 0.25 Other | | 0.01824 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445080.0 ave 445080 max 445080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445080 Ave neighs/atom = 111.27000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.448496235783, Press = -0.11736686045608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13900.852 -13900.852 -14031.46 -14031.46 252.67071 252.67071 47839.236 47839.236 -699.29028 -699.29028 67000 -13897.645 -13897.645 -14030.179 -14030.179 256.3957 256.3957 47838.298 47838.298 -513.74831 -513.74831 Loop time of 65.5644 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.212 hours/ns, 15.252 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.347 | 65.347 | 65.347 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03805 | 0.03805 | 0.03805 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16074 | 0.16074 | 0.16074 | 0.0 | 0.25 Other | | 0.01853 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445710.0 ave 445710 max 445710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445710 Ave neighs/atom = 111.42750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.436245317271, Press = 0.083756634439677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13897.645 -13897.645 -14030.179 -14030.179 256.3957 256.3957 47838.298 47838.298 -513.74831 -513.74831 68000 -13897.135 -13897.135 -14029.618 -14029.618 256.29621 256.29621 47856.08 47856.08 -915.282 -915.282 Loop time of 65.5301 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.203 hours/ns, 15.260 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.314 | 65.314 | 65.314 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037067 | 0.037067 | 0.037067 | 0.0 | 0.06 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16086 | 0.16086 | 0.16086 | 0.0 | 0.25 Other | | 0.01864 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445860.0 ave 445860 max 445860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445860 Ave neighs/atom = 111.46500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.448066380269, Press = -0.0160039161179317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13897.135 -13897.135 -14029.618 -14029.618 256.29621 256.29621 47856.08 47856.08 -915.282 -915.282 69000 -13894.518 -13894.518 -14026.772 -14026.772 255.85441 255.85441 47849.099 47849.099 -310.91872 -310.91872 Loop time of 65.3127 on 1 procs for 1000 steps with 4000 atoms Performance: 1.323 ns/day, 18.142 hours/ns, 15.311 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.097 | 65.097 | 65.097 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037081 | 0.037081 | 0.037081 | 0.0 | 0.06 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.15995 | 0.15995 | 0.15995 | 0.0 | 0.24 Other | | 0.01833 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445326.0 ave 445326 max 445326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445326 Ave neighs/atom = 111.33150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.448706099556, Press = 0.104108924920779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13894.518 -13894.518 -14026.772 -14026.772 255.85441 255.85441 47849.099 47849.099 -310.91872 -310.91872 70000 -13900.528 -13900.528 -14031.01 -14031.01 252.4258 252.4258 47832.771 47832.771 -391.30836 -391.30836 Loop time of 64.6631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.336 ns/day, 17.962 hours/ns, 15.465 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.449 | 64.449 | 64.449 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03703 | 0.03703 | 0.03703 | 0.0 | 0.06 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.15887 | 0.15887 | 0.15887 | 0.0 | 0.25 Other | | 0.01818 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445158.0 ave 445158 max 445158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445158 Ave neighs/atom = 111.28950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.465555248272, Press = 0.0604179522953893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13900.528 -13900.528 -14031.01 -14031.01 252.4258 252.4258 47832.771 47832.771 -391.30836 -391.30836 71000 -13899.86 -13899.86 -14031.009 -14031.009 253.71528 253.71528 47849.022 47849.022 -949.82332 -949.82332 Loop time of 65.2572 on 1 procs for 1000 steps with 4000 atoms Performance: 1.324 ns/day, 18.127 hours/ns, 15.324 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.04 | 65.04 | 65.04 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037432 | 0.037432 | 0.037432 | 0.0 | 0.06 Output | 4.78e-05 | 4.78e-05 | 4.78e-05 | 0.0 | 0.00 Modify | 0.1607 | 0.1607 | 0.1607 | 0.0 | 0.25 Other | | 0.01858 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446104.0 ave 446104 max 446104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446104 Ave neighs/atom = 111.52600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.453631086775, Press = 0.191106186503782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13899.86 -13899.86 -14031.009 -14031.009 253.71528 253.71528 47849.022 47849.022 -949.82332 -949.82332 72000 -13895.956 -13895.956 -14027.726 -14027.726 254.91854 254.91854 47827.177 47827.177 103.36349 103.36349 Loop time of 65.7825 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.273 hours/ns, 15.202 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.565 | 65.565 | 65.565 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037358 | 0.037358 | 0.037358 | 0.0 | 0.06 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.16109 | 0.16109 | 0.16109 | 0.0 | 0.24 Other | | 0.01857 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445366.0 ave 445366 max 445366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445366 Ave neighs/atom = 111.34150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.430433779964, Press = 0.57075617810781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13895.956 -13895.956 -14027.726 -14027.726 254.91854 254.91854 47827.177 47827.177 103.36349 103.36349 73000 -13899.5 -13899.5 -14029.202 -14029.202 250.91675 250.91675 47796.944 47796.944 731.4958 731.4958 Loop time of 65.1233 on 1 procs for 1000 steps with 4000 atoms Performance: 1.327 ns/day, 18.090 hours/ns, 15.355 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.908 | 64.908 | 64.908 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037039 | 0.037039 | 0.037039 | 0.0 | 0.06 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.15966 | 0.15966 | 0.15966 | 0.0 | 0.25 Other | | 0.01838 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446012.0 ave 446012 max 446012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446012 Ave neighs/atom = 111.50300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.42588706803, Press = 0.567412956078625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13899.5 -13899.5 -14029.202 -14029.202 250.91675 250.91675 47796.944 47796.944 731.4958 731.4958 74000 -13895.548 -13895.548 -14026.969 -14026.969 254.24289 254.24289 47768.743 47768.743 1927.2925 1927.2925 Loop time of 65.3168 on 1 procs for 1000 steps with 4000 atoms Performance: 1.323 ns/day, 18.144 hours/ns, 15.310 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.101 | 65.101 | 65.101 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037173 | 0.037173 | 0.037173 | 0.0 | 0.06 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.15977 | 0.15977 | 0.15977 | 0.0 | 0.24 Other | | 0.01842 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446934.0 ave 446934 max 446934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446934 Ave neighs/atom = 111.73350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.422645725829, Press = 0.465713674262238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13895.548 -13895.548 -14026.969 -14026.969 254.24289 254.24289 47768.743 47768.743 1927.2925 1927.2925 75000 -13898.585 -13898.585 -14028.811 -14028.811 251.92977 251.92977 47731.322 47731.322 2791.8356 2791.8356 Loop time of 64.8061 on 1 procs for 1000 steps with 4000 atoms Performance: 1.333 ns/day, 18.002 hours/ns, 15.431 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.591 | 64.591 | 64.591 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037338 | 0.037338 | 0.037338 | 0.0 | 0.06 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.15963 | 0.15963 | 0.15963 | 0.0 | 0.25 Other | | 0.01832 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448366.0 ave 448366 max 448366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448366 Ave neighs/atom = 112.09150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.41519308481, Press = 0.0696405475218646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13898.585 -13898.585 -14028.811 -14028.811 251.92977 251.92977 47731.322 47731.322 2791.8356 2791.8356 76000 -13896.28 -13896.28 -14031.022 -14031.022 260.66908 260.66908 47800.48 47800.48 602.7543 602.7543 Loop time of 65.0555 on 1 procs for 1000 steps with 4000 atoms Performance: 1.328 ns/day, 18.071 hours/ns, 15.371 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.84 | 64.84 | 64.84 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037404 | 0.037404 | 0.037404 | 0.0 | 0.06 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.15948 | 0.15948 | 0.15948 | 0.0 | 0.25 Other | | 0.0184 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 449666.0 ave 449666 max 449666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449666 Ave neighs/atom = 112.41650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.410921250213, Press = -0.240806161115019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13896.28 -13896.28 -14031.022 -14031.022 260.66908 260.66908 47800.48 47800.48 602.7543 602.7543 77000 -13899.921 -13899.921 -14029.676 -14029.676 251.01947 251.01947 47810.466 47810.466 415.7941 415.7941 Loop time of 64.9705 on 1 procs for 1000 steps with 4000 atoms Performance: 1.330 ns/day, 18.047 hours/ns, 15.392 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.755 | 64.755 | 64.755 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037228 | 0.037228 | 0.037228 | 0.0 | 0.06 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.15954 | 0.15954 | 0.15954 | 0.0 | 0.25 Other | | 0.01828 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446834.0 ave 446834 max 446834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446834 Ave neighs/atom = 111.70850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.396349682211, Press = -0.108371078897684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13899.921 -13899.921 -14029.676 -14029.676 251.01947 251.01947 47810.466 47810.466 415.7941 415.7941 78000 -13897.467 -13897.467 -14025.804 -14025.804 248.27584 248.27584 47824.062 47824.062 419.29554 419.29554 Loop time of 64.8435 on 1 procs for 1000 steps with 4000 atoms Performance: 1.332 ns/day, 18.012 hours/ns, 15.422 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.63 | 64.63 | 64.63 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036802 | 0.036802 | 0.036802 | 0.0 | 0.06 Output | 5.13e-05 | 5.13e-05 | 5.13e-05 | 0.0 | 0.00 Modify | 0.15849 | 0.15849 | 0.15849 | 0.0 | 0.24 Other | | 0.01824 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447192.0 ave 447192 max 447192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447192 Ave neighs/atom = 111.79800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.393519533057, Press = -0.0743088304362838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13897.467 -13897.467 -14025.804 -14025.804 248.27584 248.27584 47824.062 47824.062 419.29554 419.29554 79000 -13895.856 -13895.856 -14027.181 -14027.181 254.05604 254.05604 47848.862 47848.862 -443.23195 -443.23195 Loop time of 65.4084 on 1 procs for 1000 steps with 4000 atoms Performance: 1.321 ns/day, 18.169 hours/ns, 15.289 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.193 | 65.193 | 65.193 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03707 | 0.03707 | 0.03707 | 0.0 | 0.06 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.15964 | 0.15964 | 0.15964 | 0.0 | 0.24 Other | | 0.01824 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445988.0 ave 445988 max 445988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445988 Ave neighs/atom = 111.49700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.367722627801, Press = -0.210567140466413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13895.856 -13895.856 -14027.181 -14027.181 254.05604 254.05604 47848.862 47848.862 -443.23195 -443.23195 80000 -13899.043 -13899.043 -14030.412 -14030.412 254.14138 254.14138 47883.47 47883.47 -1770.4862 -1770.4862 Loop time of 65.5565 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.210 hours/ns, 15.254 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.339 | 65.339 | 65.339 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037325 | 0.037325 | 0.037325 | 0.0 | 0.06 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.16197 | 0.16197 | 0.16197 | 0.0 | 0.25 Other | | 0.01847 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445324.0 ave 445324 max 445324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445324 Ave neighs/atom = 111.33100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.359455282331, Press = -0.57467398620461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13899.043 -13899.043 -14030.412 -14030.412 254.14138 254.14138 47883.47 47883.47 -1770.4862 -1770.4862 81000 -13895.593 -13895.593 -14028.462 -14028.462 257.04294 257.04294 47894.908 47894.908 -1945.4051 -1945.4051 Loop time of 65.0696 on 1 procs for 1000 steps with 4000 atoms Performance: 1.328 ns/day, 18.075 hours/ns, 15.368 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.855 | 64.855 | 64.855 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036952 | 0.036952 | 0.036952 | 0.0 | 0.06 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.15946 | 0.15946 | 0.15946 | 0.0 | 0.25 Other | | 0.01821 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444224.0 ave 444224 max 444224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444224 Ave neighs/atom = 111.05600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.33842421056, Press = -0.249136156532874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13895.593 -13895.593 -14028.462 -14028.462 257.04294 257.04294 47894.908 47894.908 -1945.4051 -1945.4051 82000 -13900.54 -13900.54 -14029.708 -14029.708 249.8829 249.8829 47875.821 47875.821 -1573.5466 -1573.5466 Loop time of 65.4738 on 1 procs for 1000 steps with 4000 atoms Performance: 1.320 ns/day, 18.187 hours/ns, 15.273 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.255 | 65.255 | 65.255 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039524 | 0.039524 | 0.039524 | 0.0 | 0.06 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16103 | 0.16103 | 0.16103 | 0.0 | 0.25 Other | | 0.01845 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 443174.0 ave 443174 max 443174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443174 Ave neighs/atom = 110.79350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 47826.6552176848 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0