# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.039798453450203*${_u_distance} variable latticeconst_converted equal 4.039798453450203*1 lattice fcc ${latticeconst_converted} lattice fcc 4.0397984534502 Lattice spacing in x,y,z = 4.0398 4.0398 4.0398 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.398 40.398 40.398) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000864029 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_004 pair_coeff * * Al #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 65929.3958058168 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65929.3958058168/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65929.3958058168/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 65929.3958058168/(1*1*${_u_distance}) variable V0_metal equal 65929.3958058168/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 65929.3958058168*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 65929.3958058168 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11422.508 -11422.508 -11553.364 -11553.364 253.15 253.15 65929.396 65929.396 2119.9812 2119.9812 1000 -11282.659 -11282.659 -11419.437 -11419.437 264.60653 264.60653 66574.033 66574.033 542.24504 542.24504 Loop time of 118.736 on 1 procs for 1000 steps with 4000 atoms Performance: 0.728 ns/day, 32.982 hours/ns, 8.422 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.75 | 117.75 | 117.75 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26791 | 0.26791 | 0.26791 | 0.0 | 0.23 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.64774 | 0.64774 | 0.64774 | 0.0 | 0.55 Other | | 0.06819 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.712e+06 ave 1.712e+06 max 1.712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1712000 Ave neighs/atom = 428 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11282.659 -11282.659 -11419.437 -11419.437 264.60653 264.60653 66574.033 66574.033 542.24504 542.24504 2000 -11291.513 -11291.513 -11418.369 -11418.369 245.41163 245.41163 66633.241 66633.241 -228.05666 -228.05666 Loop time of 124.562 on 1 procs for 1000 steps with 4000 atoms Performance: 0.694 ns/day, 34.600 hours/ns, 8.028 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.59 | 123.59 | 123.59 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23099 | 0.23099 | 0.23099 | 0.0 | 0.19 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.6909 | 0.6909 | 0.6909 | 0.0 | 0.55 Other | | 0.0494 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58932e+06 ave 1.58932e+06 max 1.58932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589322 Ave neighs/atom = 397.33 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11291.513 -11291.513 -11418.369 -11418.369 245.41163 245.41163 66633.241 66633.241 -228.05666 -228.05666 3000 -11289.533 -11289.533 -11416.855 -11416.855 246.3134 246.3134 66658.455 66658.455 -453.75982 -453.75982 Loop time of 113.591 on 1 procs for 1000 steps with 4000 atoms Performance: 0.761 ns/day, 31.553 hours/ns, 8.804 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.78 | 112.78 | 112.78 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21982 | 0.21982 | 0.21982 | 0.0 | 0.19 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.5408 | 0.5408 | 0.5408 | 0.0 | 0.48 Other | | 0.05024 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58745e+06 ave 1.58745e+06 max 1.58745e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587452 Ave neighs/atom = 396.863 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11289.533 -11289.533 -11416.855 -11416.855 246.3134 246.3134 66658.455 66658.455 -453.75982 -453.75982 4000 -11288.741 -11288.741 -11421.291 -11421.291 256.42789 256.42789 66625.957 66625.957 -163.66716 -163.66716 Loop time of 110.995 on 1 procs for 1000 steps with 4000 atoms Performance: 0.778 ns/day, 30.832 hours/ns, 9.009 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.11 | 110.11 | 110.11 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19896 | 0.19896 | 0.19896 | 0.0 | 0.18 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.59938 | 0.59938 | 0.59938 | 0.0 | 0.54 Other | | 0.08281 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58676e+06 ave 1.58676e+06 max 1.58676e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586764 Ave neighs/atom = 396.691 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11288.741 -11288.741 -11421.291 -11421.291 256.42789 256.42789 66625.957 66625.957 -163.66716 -163.66716 5000 -11289.551 -11289.551 -11421.299 -11421.299 254.87432 254.87432 66583.179 66583.179 273.67941 273.67941 Loop time of 115.93 on 1 procs for 1000 steps with 4000 atoms Performance: 0.745 ns/day, 32.203 hours/ns, 8.626 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.95 | 114.95 | 114.95 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34278 | 0.34278 | 0.34278 | 0.0 | 0.30 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.55672 | 0.55672 | 0.55672 | 0.0 | 0.48 Other | | 0.08318 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58755e+06 ave 1.58755e+06 max 1.58755e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587548 Ave neighs/atom = 396.887 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.745589108868, Press = -187.186230583195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11289.551 -11289.551 -11421.299 -11421.299 254.87432 254.87432 66583.179 66583.179 273.67941 273.67941 6000 -11289.175 -11289.175 -11420.099 -11420.099 253.2813 253.2813 66540.418 66540.418 796.71144 796.71144 Loop time of 111.796 on 1 procs for 1000 steps with 4000 atoms Performance: 0.773 ns/day, 31.054 hours/ns, 8.945 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.69 | 110.69 | 110.69 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15076 | 0.15076 | 0.15076 | 0.0 | 0.13 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.8332 | 0.8332 | 0.8332 | 0.0 | 0.75 Other | | 0.1196 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58893e+06 ave 1.58893e+06 max 1.58893e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588928 Ave neighs/atom = 397.232 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.28706985878, Press = -1.12923147808138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11289.175 -11289.175 -11420.099 -11420.099 253.2813 253.2813 66540.418 66540.418 796.71144 796.71144 7000 -11288.894 -11288.894 -11418.547 -11418.547 250.8227 250.8227 66584.165 66584.165 337.80914 337.80914 Loop time of 118.477 on 1 procs for 1000 steps with 4000 atoms Performance: 0.729 ns/day, 32.910 hours/ns, 8.440 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.44 | 117.44 | 117.44 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29116 | 0.29116 | 0.29116 | 0.0 | 0.25 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.66232 | 0.66232 | 0.66232 | 0.0 | 0.56 Other | | 0.07808 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59116e+06 ave 1.59116e+06 max 1.59116e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1591158 Ave neighs/atom = 397.789 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.038995379995, Press = 14.730440438459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11288.894 -11288.894 -11418.547 -11418.547 250.8227 250.8227 66584.165 66584.165 337.80914 337.80914 8000 -11291.283 -11291.283 -11421.565 -11421.565 252.0384 252.0384 66681.667 66681.667 -855.01133 -855.01133 Loop time of 117.213 on 1 procs for 1000 steps with 4000 atoms Performance: 0.737 ns/day, 32.559 hours/ns, 8.531 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.32 | 116.32 | 116.32 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27942 | 0.27942 | 0.27942 | 0.0 | 0.24 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.55306 | 0.55306 | 0.55306 | 0.0 | 0.47 Other | | 0.05735 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58962e+06 ave 1.58962e+06 max 1.58962e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589616 Ave neighs/atom = 397.404 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.342271609991, Press = 4.39020251675608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11291.283 -11291.283 -11421.565 -11421.565 252.0384 252.0384 66681.667 66681.667 -855.01133 -855.01133 9000 -11287.213 -11287.213 -11420.487 -11420.487 257.82777 257.82777 66668.695 66668.695 -610.00983 -610.00983 Loop time of 107.891 on 1 procs for 1000 steps with 4000 atoms Performance: 0.801 ns/day, 29.970 hours/ns, 9.269 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.04 | 107.04 | 107.04 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18884 | 0.18884 | 0.18884 | 0.0 | 0.18 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.5953 | 0.5953 | 0.5953 | 0.0 | 0.55 Other | | 0.06952 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58538e+06 ave 1.58538e+06 max 1.58538e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585382 Ave neighs/atom = 396.346 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.630034157331, Press = -4.45134951590891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11287.213 -11287.213 -11420.487 -11420.487 257.82777 257.82777 66668.695 66668.695 -610.00983 -610.00983 10000 -11289.648 -11289.648 -11419.431 -11419.431 251.07328 251.07328 66607.094 66607.094 55.797616 55.797616 Loop time of 101.928 on 1 procs for 1000 steps with 4000 atoms Performance: 0.848 ns/day, 28.313 hours/ns, 9.811 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.07 | 101.07 | 101.07 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20049 | 0.20049 | 0.20049 | 0.0 | 0.20 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.58054 | 0.58054 | 0.58054 | 0.0 | 0.57 Other | | 0.07457 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.586e+06 ave 1.586e+06 max 1.586e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586000 Ave neighs/atom = 396.5 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.72819248935, Press = -3.93041666123389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11289.648 -11289.648 -11419.431 -11419.431 251.07328 251.07328 66607.094 66607.094 55.797616 55.797616 11000 -11287.786 -11287.786 -11419.105 -11419.105 254.04642 254.04642 66587.946 66587.946 314.90626 314.90626 Loop time of 99.6745 on 1 procs for 1000 steps with 4000 atoms Performance: 0.867 ns/day, 27.687 hours/ns, 10.033 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.785 | 98.785 | 98.785 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2031 | 0.2031 | 0.2031 | 0.0 | 0.20 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.6015 | 0.6015 | 0.6015 | 0.0 | 0.60 Other | | 0.08448 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58842e+06 ave 1.58842e+06 max 1.58842e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588416 Ave neighs/atom = 397.104 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.636939949783, Press = -2.10433940366821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11287.786 -11287.786 -11419.105 -11419.105 254.04642 254.04642 66587.946 66587.946 314.90626 314.90626 12000 -11292.072 -11292.072 -11422.104 -11422.104 251.5548 251.5548 66575.201 66575.201 312.75966 312.75966 Loop time of 105.124 on 1 procs for 1000 steps with 4000 atoms Performance: 0.822 ns/day, 29.201 hours/ns, 9.513 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.21 | 104.21 | 104.21 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25786 | 0.25786 | 0.25786 | 0.0 | 0.25 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.60955 | 0.60955 | 0.60955 | 0.0 | 0.58 Other | | 0.04262 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58947e+06 ave 1.58947e+06 max 1.58947e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589474 Ave neighs/atom = 397.368 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.440355239581, Press = -0.50051298622287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11292.072 -11292.072 -11422.104 -11422.104 251.5548 251.5548 66575.201 66575.201 312.75966 312.75966 13000 -11286.772 -11286.772 -11418.912 -11418.912 255.63484 255.63484 66609.457 66609.457 113.71889 113.71889 Loop time of 99.7597 on 1 procs for 1000 steps with 4000 atoms Performance: 0.866 ns/day, 27.711 hours/ns, 10.024 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.949 | 98.949 | 98.949 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19528 | 0.19528 | 0.19528 | 0.0 | 0.20 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.55504 | 0.55504 | 0.55504 | 0.0 | 0.56 Other | | 0.06052 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58923e+06 ave 1.58923e+06 max 1.58923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589228 Ave neighs/atom = 397.307 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.400323003824, Press = 0.925225908628145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11286.772 -11286.772 -11418.912 -11418.912 255.63484 255.63484 66609.457 66609.457 113.71889 113.71889 14000 -11292.098 -11292.098 -11421.152 -11421.152 249.66352 249.66352 66687.151 66687.151 -910.85155 -910.85155 Loop time of 96.8773 on 1 procs for 1000 steps with 4000 atoms Performance: 0.892 ns/day, 26.910 hours/ns, 10.322 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.979 | 95.979 | 95.979 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23672 | 0.23672 | 0.23672 | 0.0 | 0.24 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.56427 | 0.56427 | 0.56427 | 0.0 | 0.58 Other | | 0.09709 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58825e+06 ave 1.58825e+06 max 1.58825e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588248 Ave neighs/atom = 397.062 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.382301888468, Press = 1.20598431675581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11292.098 -11292.098 -11421.152 -11421.152 249.66352 249.66352 66687.151 66687.151 -910.85155 -910.85155 15000 -11290.406 -11290.406 -11420.477 -11420.477 251.63167 251.63167 66716.012 66716.012 -1181.4435 -1181.4435 Loop time of 87.5651 on 1 procs for 1000 steps with 4000 atoms Performance: 0.987 ns/day, 24.324 hours/ns, 11.420 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.803 | 86.803 | 86.803 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19693 | 0.19693 | 0.19693 | 0.0 | 0.22 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.49694 | 0.49694 | 0.49694 | 0.0 | 0.57 Other | | 0.06831 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58519e+06 ave 1.58519e+06 max 1.58519e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585194 Ave neighs/atom = 396.298 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.444724549142, Press = -3.07562904254313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11290.406 -11290.406 -11420.477 -11420.477 251.63167 251.63167 66716.012 66716.012 -1181.4435 -1181.4435 16000 -11284.715 -11284.715 -11416.089 -11416.089 254.15358 254.15358 66624.949 66624.949 41.047978 41.047978 Loop time of 85.8816 on 1 procs for 1000 steps with 4000 atoms Performance: 1.006 ns/day, 23.856 hours/ns, 11.644 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.207 | 85.207 | 85.207 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16472 | 0.16472 | 0.16472 | 0.0 | 0.19 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.46099 | 0.46099 | 0.46099 | 0.0 | 0.54 Other | | 0.04886 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58328e+06 ave 1.58328e+06 max 1.58328e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583280 Ave neighs/atom = 395.82 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.529173538878, Press = -2.95438995280432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11284.715 -11284.715 -11416.089 -11416.089 254.15358 254.15358 66624.949 66624.949 41.047978 41.047978 17000 -11291.279 -11291.279 -11420.835 -11420.835 250.6336 250.6336 66575.39 66575.39 332.32573 332.32573 Loop time of 75.0408 on 1 procs for 1000 steps with 4000 atoms Performance: 1.151 ns/day, 20.845 hours/ns, 13.326 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.374 | 74.374 | 74.374 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14201 | 0.14201 | 0.14201 | 0.0 | 0.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.49595 | 0.49595 | 0.49595 | 0.0 | 0.66 Other | | 0.0292 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58784e+06 ave 1.58784e+06 max 1.58784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587838 Ave neighs/atom = 396.959 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.531793099192, Press = -1.24848875288481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11291.279 -11291.279 -11420.835 -11420.835 250.6336 250.6336 66575.39 66575.39 332.32573 332.32573 18000 -11286.071 -11286.071 -11418.234 -11418.234 255.67773 255.67773 66586.938 66586.938 377.51682 377.51682 Loop time of 74.6005 on 1 procs for 1000 steps with 4000 atoms Performance: 1.158 ns/day, 20.722 hours/ns, 13.405 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.986 | 73.986 | 73.986 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11379 | 0.11379 | 0.11379 | 0.0 | 0.15 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.44656 | 0.44656 | 0.44656 | 0.0 | 0.60 Other | | 0.05444 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5896e+06 ave 1.5896e+06 max 1.5896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589604 Ave neighs/atom = 397.401 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.592982239914, Press = -0.212449862948807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11286.071 -11286.071 -11418.234 -11418.234 255.67773 255.67773 66586.938 66586.938 377.51682 377.51682 19000 -11292.222 -11292.222 -11422.729 -11422.729 252.47496 252.47496 66604.537 66604.537 -46.822899 -46.822899 Loop time of 61.2383 on 1 procs for 1000 steps with 4000 atoms Performance: 1.411 ns/day, 17.011 hours/ns, 16.330 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.777 | 60.777 | 60.777 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14319 | 0.14319 | 0.14319 | 0.0 | 0.23 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.27568 | 0.27568 | 0.27568 | 0.0 | 0.45 Other | | 0.042 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58915e+06 ave 1.58915e+06 max 1.58915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589152 Ave neighs/atom = 397.288 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.558588509089, Press = 0.4193590405406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11292.222 -11292.222 -11422.729 -11422.729 252.47496 252.47496 66604.537 66604.537 -46.822899 -46.822899 20000 -11287.665 -11287.665 -11417.974 -11417.974 252.09136 252.09136 66677.595 66677.595 -639.99823 -639.99823 Loop time of 64.5978 on 1 procs for 1000 steps with 4000 atoms Performance: 1.338 ns/day, 17.944 hours/ns, 15.480 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.092 | 64.092 | 64.092 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16417 | 0.16417 | 0.16417 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31065 | 0.31065 | 0.31065 | 0.0 | 0.48 Other | | 0.03113 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58855e+06 ave 1.58855e+06 max 1.58855e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588546 Ave neighs/atom = 397.137 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.483366720227, Press = 0.0871945476620832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11287.665 -11287.665 -11417.974 -11417.974 252.09136 252.09136 66677.595 66677.595 -639.99823 -639.99823 21000 -11292.2 -11292.2 -11419.436 -11419.436 246.14791 246.14791 66690.791 66690.791 -911.89568 -911.89568 Loop time of 65.0571 on 1 procs for 1000 steps with 4000 atoms Performance: 1.328 ns/day, 18.071 hours/ns, 15.371 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.462 | 64.462 | 64.462 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16501 | 0.16501 | 0.16501 | 0.0 | 0.25 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.4007 | 0.4007 | 0.4007 | 0.0 | 0.62 Other | | 0.02924 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58568e+06 ave 1.58568e+06 max 1.58568e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585680 Ave neighs/atom = 396.42 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.364210144947, Press = -2.01071202132206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11292.2 -11292.2 -11419.436 -11419.436 246.14791 246.14791 66690.791 66690.791 -911.89568 -911.89568 22000 -11287.006 -11287.006 -11420.064 -11420.064 257.41104 257.41104 66618.36 66618.36 -36.739598 -36.739598 Loop time of 71.3365 on 1 procs for 1000 steps with 4000 atoms Performance: 1.211 ns/day, 19.816 hours/ns, 14.018 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.793 | 70.793 | 70.793 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14136 | 0.14136 | 0.14136 | 0.0 | 0.20 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.35338 | 0.35338 | 0.35338 | 0.0 | 0.50 Other | | 0.04836 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58506e+06 ave 1.58506e+06 max 1.58506e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585064 Ave neighs/atom = 396.266 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.287837115383, Press = -2.72547165434205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11287.006 -11287.006 -11420.064 -11420.064 257.41104 257.41104 66618.36 66618.36 -36.739598 -36.739598 23000 -11288.427 -11288.427 -11419.402 -11419.402 253.38058 253.38058 66580.036 66580.036 381.81861 381.81861 Loop time of 70.9124 on 1 procs for 1000 steps with 4000 atoms Performance: 1.218 ns/day, 19.698 hours/ns, 14.102 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.3 | 70.3 | 70.3 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13418 | 0.13418 | 0.13418 | 0.0 | 0.19 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.3968 | 0.3968 | 0.3968 | 0.0 | 0.56 Other | | 0.08121 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58784e+06 ave 1.58784e+06 max 1.58784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587842 Ave neighs/atom = 396.961 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.335247966608, Press = -1.00247817562743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11288.427 -11288.427 -11419.402 -11419.402 253.38058 253.38058 66580.036 66580.036 381.81861 381.81861 24000 -11287.321 -11287.321 -11419.429 -11419.429 255.57185 255.57185 66606.148 66606.148 95.723628 95.723628 Loop time of 75.3551 on 1 procs for 1000 steps with 4000 atoms Performance: 1.147 ns/day, 20.932 hours/ns, 13.271 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.78 | 74.78 | 74.78 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20587 | 0.20587 | 0.20587 | 0.0 | 0.27 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.31416 | 0.31416 | 0.31416 | 0.0 | 0.42 Other | | 0.05513 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58916e+06 ave 1.58916e+06 max 1.58916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589164 Ave neighs/atom = 397.291 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.346760090544, Press = -0.334415052298551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11287.321 -11287.321 -11419.429 -11419.429 255.57185 255.57185 66606.148 66606.148 95.723628 95.723628 25000 -11291.604 -11291.604 -11421.315 -11421.315 250.93409 250.93409 66618.316 66618.316 -147.37074 -147.37074 Loop time of 74.4334 on 1 procs for 1000 steps with 4000 atoms Performance: 1.161 ns/day, 20.676 hours/ns, 13.435 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.893 | 73.893 | 73.893 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10642 | 0.10642 | 0.10642 | 0.0 | 0.14 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.37338 | 0.37338 | 0.37338 | 0.0 | 0.50 Other | | 0.06026 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58863e+06 ave 1.58863e+06 max 1.58863e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588632 Ave neighs/atom = 397.158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.333032445345, Press = -0.455994089413583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11291.604 -11291.604 -11421.315 -11421.315 250.93409 250.93409 66618.316 66618.316 -147.37074 -147.37074 26000 -11291.17 -11291.17 -11422.355 -11422.355 253.78562 253.78562 66633.603 66633.603 -334.24618 -334.24618 Loop time of 71.0285 on 1 procs for 1000 steps with 4000 atoms Performance: 1.216 ns/day, 19.730 hours/ns, 14.079 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.565 | 70.565 | 70.565 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1246 | 0.1246 | 0.1246 | 0.0 | 0.18 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.31036 | 0.31036 | 0.31036 | 0.0 | 0.44 Other | | 0.02868 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58788e+06 ave 1.58788e+06 max 1.58788e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587878 Ave neighs/atom = 396.969 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.303543727551, Press = -1.17258476959079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11291.17 -11291.17 -11422.355 -11422.355 253.78562 253.78562 66633.603 66633.603 -334.24618 -334.24618 27000 -11288.731 -11288.731 -11419.177 -11419.177 252.35604 252.35604 66584.563 66584.563 317.4336 317.4336 Loop time of 67.6358 on 1 procs for 1000 steps with 4000 atoms Performance: 1.277 ns/day, 18.788 hours/ns, 14.785 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.047 | 67.047 | 67.047 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16512 | 0.16512 | 0.16512 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.37111 | 0.37111 | 0.37111 | 0.0 | 0.55 Other | | 0.05236 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58641e+06 ave 1.58641e+06 max 1.58641e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586414 Ave neighs/atom = 396.603 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.215727393477, Press = -1.53089830843949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11288.731 -11288.731 -11419.177 -11419.177 252.35604 252.35604 66584.563 66584.563 317.4336 317.4336 28000 -11291.381 -11291.381 -11420.869 -11420.869 250.50371 250.50371 66510.035 66510.035 1056.3196 1056.3196 Loop time of 73.4406 on 1 procs for 1000 steps with 4000 atoms Performance: 1.176 ns/day, 20.400 hours/ns, 13.616 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.853 | 72.853 | 72.853 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13376 | 0.13376 | 0.13376 | 0.0 | 0.18 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.39406 | 0.39406 | 0.39406 | 0.0 | 0.54 Other | | 0.05997 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10896 ave 10896 max 10896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58962e+06 ave 1.58962e+06 max 1.58962e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589616 Ave neighs/atom = 397.404 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.174694341854, Press = -0.554938491737826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11291.381 -11291.381 -11420.869 -11420.869 250.50371 250.50371 66510.035 66510.035 1056.3196 1056.3196 29000 -11287.839 -11287.839 -11420.991 -11420.991 257.59204 257.59204 66559.85 66559.85 570.7134 570.7134 Loop time of 56.5889 on 1 procs for 1000 steps with 4000 atoms Performance: 1.527 ns/day, 15.719 hours/ns, 17.671 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.108 | 56.108 | 56.108 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12531 | 0.12531 | 0.12531 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31379 | 0.31379 | 0.31379 | 0.0 | 0.55 Other | | 0.04225 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59236e+06 ave 1.59236e+06 max 1.59236e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1592356 Ave neighs/atom = 398.089 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.180081082978, Press = 0.700490359252792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11287.839 -11287.839 -11420.991 -11420.991 257.59204 257.59204 66559.85 66559.85 570.7134 570.7134 30000 -11291.114 -11291.114 -11419.319 -11419.319 248.01993 248.01993 66626.836 66626.836 -197.27227 -197.27227 Loop time of 59.4986 on 1 procs for 1000 steps with 4000 atoms Performance: 1.452 ns/day, 16.527 hours/ns, 16.807 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.984 | 58.984 | 58.984 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13726 | 0.13726 | 0.13726 | 0.0 | 0.23 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.33349 | 0.33349 | 0.33349 | 0.0 | 0.56 Other | | 0.04431 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59012e+06 ave 1.59012e+06 max 1.59012e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1590116 Ave neighs/atom = 397.529 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.182346841139, Press = 0.242343497053552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11291.114 -11291.114 -11419.319 -11419.319 248.01993 248.01993 66626.836 66626.836 -197.27227 -197.27227 31000 -11287.495 -11287.495 -11421.004 -11421.004 258.28152 258.28152 66646.482 66646.482 -381.06002 -381.06002 Loop time of 58.5354 on 1 procs for 1000 steps with 4000 atoms Performance: 1.476 ns/day, 16.260 hours/ns, 17.084 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.958 | 57.958 | 57.958 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1408 | 0.1408 | 0.1408 | 0.0 | 0.24 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.35109 | 0.35109 | 0.35109 | 0.0 | 0.60 Other | | 0.08561 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5874e+06 ave 1.5874e+06 max 1.5874e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587402 Ave neighs/atom = 396.851 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.239062862606, Press = -0.451573052109125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11287.495 -11287.495 -11421.004 -11421.004 258.28152 258.28152 66646.482 66646.482 -381.06002 -381.06002 32000 -11290.998 -11290.998 -11419.908 -11419.908 249.38493 249.38493 66636.239 66636.239 -289.74195 -289.74195 Loop time of 56.8583 on 1 procs for 1000 steps with 4000 atoms Performance: 1.520 ns/day, 15.794 hours/ns, 17.588 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.41 | 56.41 | 56.41 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10784 | 0.10784 | 0.10784 | 0.0 | 0.19 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.29723 | 0.29723 | 0.29723 | 0.0 | 0.52 Other | | 0.0432 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58671e+06 ave 1.58671e+06 max 1.58671e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586714 Ave neighs/atom = 396.678 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.273675992244, Press = -0.878203411297805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11290.998 -11290.998 -11419.908 -11419.908 249.38493 249.38493 66636.239 66636.239 -289.74195 -289.74195 33000 -11287.901 -11287.901 -11417.467 -11417.467 250.65461 250.65461 66607.538 66607.538 136.39686 136.39686 Loop time of 59.0646 on 1 procs for 1000 steps with 4000 atoms Performance: 1.463 ns/day, 16.407 hours/ns, 16.931 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.566 | 58.566 | 58.566 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14021 | 0.14021 | 0.14021 | 0.0 | 0.24 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.31592 | 0.31592 | 0.31592 | 0.0 | 0.53 Other | | 0.04225 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58723e+06 ave 1.58723e+06 max 1.58723e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587228 Ave neighs/atom = 396.807 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.269232705566, Press = -0.974658280805161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11287.901 -11287.901 -11417.467 -11417.467 250.65461 250.65461 66607.538 66607.538 136.39686 136.39686 34000 -11288.839 -11288.839 -11421.609 -11421.609 256.85302 256.85302 66553.467 66553.467 621.9416 621.9416 Loop time of 56.6294 on 1 procs for 1000 steps with 4000 atoms Performance: 1.526 ns/day, 15.730 hours/ns, 17.659 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.174 | 56.174 | 56.174 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14167 | 0.14167 | 0.14167 | 0.0 | 0.25 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.28507 | 0.28507 | 0.28507 | 0.0 | 0.50 Other | | 0.02877 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58868e+06 ave 1.58868e+06 max 1.58868e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588680 Ave neighs/atom = 397.17 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.212333814283, Press = -0.577998032637964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11288.839 -11288.839 -11421.609 -11421.609 256.85302 256.85302 66553.467 66553.467 621.9416 621.9416 35000 -11291.511 -11291.511 -11421.029 -11421.029 250.56172 250.56172 66542 66542 720.38884 720.38884 Loop time of 55.7283 on 1 procs for 1000 steps with 4000 atoms Performance: 1.550 ns/day, 15.480 hours/ns, 17.944 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.278 | 55.278 | 55.278 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14519 | 0.14519 | 0.14519 | 0.0 | 0.26 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.27641 | 0.27641 | 0.27641 | 0.0 | 0.50 Other | | 0.029 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59073e+06 ave 1.59073e+06 max 1.59073e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1590734 Ave neighs/atom = 397.683 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191289978554, Press = 0.225845551853629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11291.511 -11291.511 -11421.029 -11421.029 250.56172 250.56172 66542 66542 720.38884 720.38884 36000 -11287.733 -11287.733 -11419.642 -11419.642 255.18753 255.18753 66630.649 66630.649 -175.25832 -175.25832 Loop time of 58.5895 on 1 procs for 1000 steps with 4000 atoms Performance: 1.475 ns/day, 16.275 hours/ns, 17.068 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.081 | 58.081 | 58.081 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10707 | 0.10707 | 0.10707 | 0.0 | 0.18 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.35747 | 0.35747 | 0.35747 | 0.0 | 0.61 Other | | 0.04417 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59075e+06 ave 1.59075e+06 max 1.59075e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1590754 Ave neighs/atom = 397.688 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193733733899, Press = 0.458836341654103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11287.733 -11287.733 -11419.642 -11419.642 255.18753 255.18753 66630.649 66630.649 -175.25832 -175.25832 37000 -11289.41 -11289.41 -11420.274 -11420.274 253.16657 253.16657 66691.733 66691.733 -896.72016 -896.72016 Loop time of 58.3658 on 1 procs for 1000 steps with 4000 atoms Performance: 1.480 ns/day, 16.213 hours/ns, 17.133 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.846 | 57.846 | 57.846 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1253 | 0.1253 | 0.1253 | 0.0 | 0.21 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.32692 | 0.32692 | 0.32692 | 0.0 | 0.56 Other | | 0.06733 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58742e+06 ave 1.58742e+06 max 1.58742e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587420 Ave neighs/atom = 396.855 Neighbor list builds = 0 Dangerous builds = 0 if "${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 66611.0866035169 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0