# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.170121654868126*${_u_distance} variable latticeconst_converted equal 3.170121654868126*1 lattice bcc ${latticeconst_converted} lattice bcc 3.17012165486813 Lattice spacing in x,y,z = 3.17012 3.17012 3.17012 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.7012 31.7012 31.7012) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00028801 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style kim SNAP_ZuoChenLi_2019quadratic_Mo__MO_692442138123_000 pair_coeff * * Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31858.680633562 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31858.680633562/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31858.680633562/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31858.680633562/(1*1*${_u_distance}) variable V0_metal equal 31858.680633562/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31858.680633562*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31858.680633562 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -21632.857 -21632.857 -21703.437 -21703.437 273.15 273.15 31858.681 31858.681 2366.3248 2366.3248 1000 -21562.359 -21562.359 -21633.333 -21633.333 274.67594 274.67594 31959.275 31959.275 5364.9525 5364.9525 Loop time of 492.212 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.726 hours/ns, 2.032 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 492.05 | 492.05 | 492.05 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025927 | 0.025927 | 0.025927 | 0.0 | 0.01 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.10111 | 0.10111 | 0.10111 | 0.0 | 0.02 Other | | 0.03124 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -21562.359 -21562.359 -21633.333 -21633.333 274.67594 274.67594 31959.275 31959.275 5364.9525 5364.9525 2000 -21560.147 -21560.147 -21629.394 -21629.394 267.993 267.993 31978.658 31978.658 4243.4781 4243.4781 Loop time of 501.761 on 1 procs for 1000 steps with 2000 atoms Performance: 0.172 ns/day, 139.378 hours/ns, 1.993 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 501.57 | 501.57 | 501.57 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045643 | 0.045643 | 0.045643 | 0.0 | 0.01 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13239 | 0.13239 | 0.13239 | 0.0 | 0.03 Other | | 0.01127 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221022 ave 221022 max 221022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221022 Ave neighs/atom = 110.511 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -21560.147 -21560.147 -21629.394 -21629.394 267.993 267.993 31978.658 31978.658 4243.4781 4243.4781 3000 -21563.557 -21563.557 -21640.976 -21640.976 299.61883 299.61883 32018.741 32018.741 -1134.817 -1134.817 Loop time of 491.773 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.604 hours/ns, 2.033 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 491.64 | 491.64 | 491.64 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025146 | 0.025146 | 0.025146 | 0.0 | 0.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10111 | 0.10111 | 0.10111 | 0.0 | 0.02 Other | | 0.01102 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220396 ave 220396 max 220396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220396 Ave neighs/atom = 110.198 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -21563.557 -21563.557 -21640.976 -21640.976 299.61883 299.61883 32018.741 32018.741 -1134.817 -1134.817 4000 -21560.025 -21560.025 -21631.96 -21631.96 278.39465 278.39465 32007.954 32007.954 1163.7135 1163.7135 Loop time of 493.099 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 136.972 hours/ns, 2.028 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 492.93 | 492.93 | 492.93 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044896 | 0.044896 | 0.044896 | 0.0 | 0.01 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.10956 | 0.10956 | 0.10956 | 0.0 | 0.02 Other | | 0.01089 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220818 ave 220818 max 220818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220818 Ave neighs/atom = 110.409 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -21560.025 -21560.025 -21631.96 -21631.96 278.39465 278.39465 32007.954 32007.954 1163.7135 1163.7135 5000 -21564.543 -21564.543 -21629.855 -21629.855 252.76421 252.76421 31989.738 31989.738 2818.4244 2818.4244 Loop time of 484.135 on 1 procs for 1000 steps with 2000 atoms Performance: 0.178 ns/day, 134.482 hours/ns, 2.066 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 484 | 484 | 484 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024902 | 0.024902 | 0.024902 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10088 | 0.10088 | 0.10088 | 0.0 | 0.02 Other | | 0.01097 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220234 ave 220234 max 220234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220234 Ave neighs/atom = 110.117 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.526545943405, Press = 12.7628098943377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -21564.543 -21564.543 -21629.855 -21629.855 252.76421 252.76421 31989.738 31989.738 2818.4244 2818.4244 6000 -21562.385 -21562.385 -21632.197 -21632.197 270.18083 270.18083 31984.282 31984.282 2493.0038 2493.0038 Loop time of 489.019 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.839 hours/ns, 2.045 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 488.9 | 488.9 | 488.9 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025071 | 0.025071 | 0.025071 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083732 | 0.083732 | 0.083732 | 0.0 | 0.02 Other | | 0.01093 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220160 ave 220160 max 220160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220160 Ave neighs/atom = 110.08 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.663964294556, Press = -3.7674149473584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -21562.385 -21562.385 -21632.197 -21632.197 270.18083 270.18083 31984.282 31984.282 2493.0038 2493.0038 7000 -21562.747 -21562.747 -21632.225 -21632.225 268.8892 268.8892 31997.117 31997.117 1905.1682 1905.1682 Loop time of 487.032 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.287 hours/ns, 2.053 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 486.83 | 486.83 | 486.83 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04312 | 0.04312 | 0.04312 | 0.0 | 0.01 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.1438 | 0.1438 | 0.1438 | 0.0 | 0.03 Other | | 0.01098 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220406 ave 220406 max 220406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220406 Ave neighs/atom = 110.203 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.476323135984, Press = 17.1947147403377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -21562.747 -21562.747 -21632.225 -21632.225 268.8892 268.8892 31997.117 31997.117 1905.1682 1905.1682 8000 -21560.526 -21560.526 -21633.609 -21633.609 282.84075 282.84075 32028.732 32028.732 -722.15904 -722.15904 Loop time of 489.691 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.025 hours/ns, 2.042 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 489.57 | 489.57 | 489.57 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025167 | 0.025167 | 0.025167 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.08406 | 0.08406 | 0.08406 | 0.0 | 0.02 Other | | 0.01108 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220544 ave 220544 max 220544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220544 Ave neighs/atom = 110.272 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.322094087757, Press = 6.05926599105665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -21560.526 -21560.526 -21633.609 -21633.609 282.84075 282.84075 32028.732 32028.732 -722.15904 -722.15904 9000 -21562.318 -21562.318 -21629.834 -21629.834 261.29262 261.29262 32033.126 32033.126 -231.71435 -231.71435 Loop time of 485.932 on 1 procs for 1000 steps with 2000 atoms Performance: 0.178 ns/day, 134.981 hours/ns, 2.058 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 485.79 | 485.79 | 485.79 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025044 | 0.025044 | 0.025044 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10381 | 0.10381 | 0.10381 | 0.0 | 0.02 Other | | 0.01094 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220276 ave 220276 max 220276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220276 Ave neighs/atom = 110.138 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.326011095981, Press = 5.47814480842553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -21562.318 -21562.318 -21629.834 -21629.834 261.29262 261.29262 32033.126 32033.126 -231.71435 -231.71435 10000 -21562.005 -21562.005 -21633.341 -21633.341 276.07858 276.07858 32022.311 32022.311 291.09179 291.09179 Loop time of 489.878 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.077 hours/ns, 2.041 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 489.72 | 489.72 | 489.72 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046383 | 0.046383 | 0.046383 | 0.0 | 0.01 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.10326 | 0.10326 | 0.10326 | 0.0 | 0.02 Other | | 0.01083 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219916 ave 219916 max 219916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219916 Ave neighs/atom = 109.958 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.489111377388, Press = -5.37479250800313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -21562.005 -21562.005 -21633.341 -21633.341 276.07858 276.07858 32022.311 32022.311 291.09179 291.09179 11000 -21560.971 -21560.971 -21634.243 -21634.243 283.57167 283.57167 32027.665 32027.665 -841.23962 -841.23962 Loop time of 482.397 on 1 procs for 1000 steps with 2000 atoms Performance: 0.179 ns/day, 133.999 hours/ns, 2.073 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 482.27 | 482.27 | 482.27 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024865 | 0.024865 | 0.024865 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083339 | 0.083339 | 0.083339 | 0.0 | 0.02 Other | | 0.02097 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220698 ave 220698 max 220698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220698 Ave neighs/atom = 110.349 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.225345056945, Press = 3.26913190344469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -21560.971 -21560.971 -21634.243 -21634.243 283.57167 283.57167 32027.665 32027.665 -841.23962 -841.23962 12000 -21560.641 -21560.641 -21632.313 -21632.313 277.38033 277.38033 32030.82 32030.82 -753.1226 -753.1226 Loop time of 493.392 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 137.053 hours/ns, 2.027 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 493.27 | 493.27 | 493.27 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024797 | 0.024797 | 0.024797 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.08348 | 0.08348 | 0.08348 | 0.0 | 0.02 Other | | 0.01085 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220428 ave 220428 max 220428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220428 Ave neighs/atom = 110.214 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.579641348773, Press = 3.34052637345377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -21560.641 -21560.641 -21632.313 -21632.313 277.38033 277.38033 32030.82 32030.82 -753.1226 -753.1226 13000 -21561.464 -21561.464 -21632.772 -21632.772 275.96894 275.96894 32027.485 32027.485 -465.597 -465.597 Loop time of 483.463 on 1 procs for 1000 steps with 2000 atoms Performance: 0.179 ns/day, 134.295 hours/ns, 2.068 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 483.32 | 483.32 | 483.32 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02489 | 0.02489 | 0.02489 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10313 | 0.10313 | 0.10313 | 0.0 | 0.02 Other | | 0.01309 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220180 ave 220180 max 220180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220180 Ave neighs/atom = 110.09 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.433636370144, Press = -1.86961173757075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -21561.464 -21561.464 -21632.772 -21632.772 275.96894 275.96894 32027.485 32027.485 -465.597 -465.597 14000 -21565.064 -21565.064 -21634.459 -21634.459 268.56603 268.56603 32054.444 32054.444 -3214.0949 -3214.0949 Loop time of 483.513 on 1 procs for 1000 steps with 2000 atoms Performance: 0.179 ns/day, 134.309 hours/ns, 2.068 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 483.36 | 483.36 | 483.36 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025013 | 0.025013 | 0.025013 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.094057 | 0.094057 | 0.094057 | 0.0 | 0.02 Other | | 0.03091 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220416 ave 220416 max 220416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220416 Ave neighs/atom = 110.208 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.107982871042, Press = -7.18287930436187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -21565.064 -21565.064 -21634.459 -21634.459 268.56603 268.56603 32054.444 32054.444 -3214.0949 -3214.0949 15000 -21560.575 -21560.575 -21628.789 -21628.789 263.99635 263.99635 32055.835 32055.835 -2329.4337 -2329.4337 Loop time of 482.255 on 1 procs for 1000 steps with 2000 atoms Performance: 0.179 ns/day, 133.960 hours/ns, 2.074 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 482.1 | 482.1 | 482.1 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045016 | 0.045016 | 0.045016 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.083992 | 0.083992 | 0.083992 | 0.0 | 0.02 Other | | 0.03102 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220342 ave 220342 max 220342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220342 Ave neighs/atom = 110.171 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.858430915513, Press = -4.3329583864593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -21560.575 -21560.575 -21628.789 -21628.789 263.99635 263.99635 32055.835 32055.835 -2329.4337 -2329.4337 16000 -21564.046 -21564.046 -21630.75 -21630.75 258.15143 258.15143 32032.86 32032.86 -688.18588 -688.18588 Loop time of 500.466 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 139.018 hours/ns, 1.998 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 500.32 | 500.32 | 500.32 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025339 | 0.025339 | 0.025339 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11412 | 0.11412 | 0.11412 | 0.0 | 0.02 Other | | 0.01103 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219858 ave 219858 max 219858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219858 Ave neighs/atom = 109.929 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.618708172242, Press = -0.486489229521511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -21564.046 -21564.046 -21630.75 -21630.75 258.15143 258.15143 32032.86 32032.86 -688.18588 -688.18588 17000 -21561.019 -21561.019 -21632.244 -21632.244 275.64952 275.64952 32032.779 32032.779 -1157.9544 -1157.9544 Loop time of 506.619 on 1 procs for 1000 steps with 2000 atoms Performance: 0.171 ns/day, 140.728 hours/ns, 1.974 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 506.5 | 506.5 | 506.5 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025909 | 0.025909 | 0.025909 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085202 | 0.085202 | 0.085202 | 0.0 | 0.02 Other | | 0.01121 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220180 ave 220180 max 220180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220180 Ave neighs/atom = 110.09 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.377744190682, Press = -2.45915575830923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -21561.019 -21561.019 -21632.244 -21632.244 275.64952 275.64952 32032.779 32032.779 -1157.9544 -1157.9544 18000 -21564.375 -21564.375 -21633.268 -21633.268 266.62389 266.62389 32021.443 32021.443 0.74517578 0.74517578 Loop time of 493.815 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 137.171 hours/ns, 2.025 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 493.63 | 493.63 | 493.63 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025357 | 0.025357 | 0.025357 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12482 | 0.12482 | 0.12482 | 0.0 | 0.03 Other | | 0.03115 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220332 ave 220332 max 220332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220332 Ave neighs/atom = 110.166 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.278912899279, Press = -4.52205823804558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -21564.375 -21564.375 -21633.268 -21633.268 266.62389 266.62389 32021.443 32021.443 0.74517578 0.74517578 19000 -21561.143 -21561.143 -21631.631 -21631.631 272.79525 272.79525 32000.553 32000.553 1824.0449 1824.0449 Loop time of 492.641 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 136.845 hours/ns, 2.030 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 492.52 | 492.52 | 492.52 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025525 | 0.025525 | 0.025525 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.084674 | 0.084674 | 0.084674 | 0.0 | 0.02 Other | | 0.01132 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220594 ave 220594 max 220594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220594 Ave neighs/atom = 110.297 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.189479118716, Press = -4.45600679480439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -21561.143 -21561.143 -21631.631 -21631.631 272.79525 272.79525 32000.553 32000.553 1824.0449 1824.0449 20000 -21562.95 -21562.95 -21633.516 -21633.516 273.09816 273.09816 31984.938 31984.938 2583.8543 2583.8543 Loop time of 492.209 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.725 hours/ns, 2.032 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 492.09 | 492.09 | 492.09 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025217 | 0.025217 | 0.025217 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085045 | 0.085045 | 0.085045 | 0.0 | 0.02 Other | | 0.0111 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220488 ave 220488 max 220488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220488 Ave neighs/atom = 110.244 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.238865140513, Press = -1.27891066989198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -21562.95 -21562.95 -21633.516 -21633.516 273.09816 273.09816 31984.938 31984.938 2583.8543 2583.8543 21000 -21559.213 -21559.213 -21630.063 -21630.063 274.19474 274.19474 32033.618 32033.618 -400.91112 -400.91112 Loop time of 505.942 on 1 procs for 1000 steps with 2000 atoms Performance: 0.171 ns/day, 140.539 hours/ns, 1.977 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 505.8 | 505.8 | 505.8 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02575 | 0.02575 | 0.02575 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10638 | 0.10638 | 0.10638 | 0.0 | 0.02 Other | | 0.01129 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220770 ave 220770 max 220770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220770 Ave neighs/atom = 110.385 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.369715572735, Press = -2.69379985834569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -21559.213 -21559.213 -21630.063 -21630.063 274.19474 274.19474 32033.618 32033.618 -400.91112 -400.91112 22000 -21562.435 -21562.435 -21633.289 -21633.289 274.21354 274.21354 32033.335 32033.335 -1039.3028 -1039.3028 Loop time of 490.651 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.292 hours/ns, 2.038 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 490.47 | 490.47 | 490.47 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045383 | 0.045383 | 0.045383 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12494 | 0.12494 | 0.12494 | 0.0 | 0.03 Other | | 0.01114 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220284 ave 220284 max 220284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220284 Ave neighs/atom = 110.142 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.408515519796, Press = -2.36309923913217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -21562.435 -21562.435 -21633.289 -21633.289 274.21354 274.21354 32033.335 32033.335 -1039.3028 -1039.3028 23000 -21561.391 -21561.391 -21633.018 -21633.018 277.20469 277.20469 32039.944 32039.944 -1558.9532 -1558.9532 Loop time of 500.062 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.906 hours/ns, 2.000 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 499.92 | 499.92 | 499.92 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025355 | 0.025355 | 0.025355 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10484 | 0.10484 | 0.10484 | 0.0 | 0.02 Other | | 0.0111 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220378 ave 220378 max 220378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220378 Ave neighs/atom = 110.189 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.467038279939, Press = -0.622295972159459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -21561.391 -21561.391 -21633.018 -21633.018 277.20469 277.20469 32039.944 32039.944 -1558.9532 -1558.9532 24000 -21563.813 -21563.813 -21628.966 -21628.966 252.15171 252.15171 32008.648 32008.648 1606.6994 1606.6994 Loop time of 491.695 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.582 hours/ns, 2.034 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 491.55 | 491.55 | 491.55 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025601 | 0.025601 | 0.025601 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10961 | 0.10961 | 0.10961 | 0.0 | 0.02 Other | | 0.01118 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220248 ave 220248 max 220248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220248 Ave neighs/atom = 110.124 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.421597925503, Press = -2.40412255334119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -21563.813 -21563.813 -21628.966 -21628.966 252.15171 252.15171 32008.648 32008.648 1606.6994 1606.6994 25000 -21560.425 -21560.425 -21628.821 -21628.821 264.70102 264.70102 32001.572 32001.572 1874.7504 1874.7504 Loop time of 491.338 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.483 hours/ns, 2.035 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 491.2 | 491.2 | 491.2 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025096 | 0.025096 | 0.025096 | 0.0 | 0.01 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.10415 | 0.10415 | 0.10415 | 0.0 | 0.02 Other | | 0.01093 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220282 ave 220282 max 220282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220282 Ave neighs/atom = 110.141 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.404585943244, Press = -0.471232351999969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -21560.425 -21560.425 -21628.821 -21628.821 264.70102 264.70102 32001.572 32001.572 1874.7504 1874.7504 26000 -21562.451 -21562.451 -21633.675 -21633.675 275.64427 275.64427 32024.352 32024.352 -435.6258 -435.6258 Loop time of 488.358 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.655 hours/ns, 2.048 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 488.16 | 488.16 | 488.16 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044851 | 0.044851 | 0.044851 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14327 | 0.14327 | 0.14327 | 0.0 | 0.03 Other | | 0.01081 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220192 ave 220192 max 220192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220192 Ave neighs/atom = 110.096 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.408705296754, Press = -1.45974204937252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -21562.451 -21562.451 -21633.675 -21633.675 275.64427 275.64427 32024.352 32024.352 -435.6258 -435.6258 27000 -21560.946 -21560.946 -21634.26 -21634.26 283.73448 283.73448 32011.976 32011.976 707.25637 707.25637 Loop time of 491.34 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.483 hours/ns, 2.035 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 491.2 | 491.2 | 491.2 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044923 | 0.044923 | 0.044923 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083444 | 0.083444 | 0.083444 | 0.0 | 0.02 Other | | 0.01086 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220480 ave 220480 max 220480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220480 Ave neighs/atom = 110.24 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.43399671452, Press = -3.26029111348984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -21560.946 -21560.946 -21634.26 -21634.26 283.73448 283.73448 32011.976 32011.976 707.25637 707.25637 28000 -21563.345 -21563.345 -21634.221 -21634.221 274.29728 274.29728 31998.406 31998.406 1680.2881 1680.2881 Loop time of 480.972 on 1 procs for 1000 steps with 2000 atoms Performance: 0.180 ns/day, 133.603 hours/ns, 2.079 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 480.81 | 480.81 | 480.81 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0447 | 0.0447 | 0.0447 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10396 | 0.10396 | 0.10396 | 0.0 | 0.02 Other | | 0.01095 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220586 ave 220586 max 220586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220586 Ave neighs/atom = 110.293 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.383666889526, Press = -2.3807552065527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -21563.345 -21563.345 -21634.221 -21634.221 274.29728 274.29728 31998.406 31998.406 1680.2881 1680.2881 29000 -21560.051 -21560.051 -21632.062 -21632.062 278.69144 278.69144 32005.846 32005.846 1419.5614 1419.5614 Loop time of 484.39 on 1 procs for 1000 steps with 2000 atoms Performance: 0.178 ns/day, 134.553 hours/ns, 2.064 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 484.23 | 484.23 | 484.23 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044904 | 0.044904 | 0.044904 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1034 | 0.1034 | 0.1034 | 0.0 | 0.02 Other | | 0.011 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220728 ave 220728 max 220728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220728 Ave neighs/atom = 110.364 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.406343630426, Press = -0.967122735273837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -21560.051 -21560.051 -21632.062 -21632.062 278.69144 278.69144 32005.846 32005.846 1419.5614 1419.5614 30000 -21560.173 -21560.173 -21630.811 -21630.811 273.37942 273.37942 32014.848 32014.848 1002.8306 1002.8306 Loop time of 491.893 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.637 hours/ns, 2.033 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 491.68 | 491.68 | 491.68 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045081 | 0.045081 | 0.045081 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1535 | 0.1535 | 0.1535 | 0.0 | 0.03 Other | | 0.01091 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220552 ave 220552 max 220552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220552 Ave neighs/atom = 110.276 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.407785360033, Press = 0.348848516497504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -21560.173 -21560.173 -21630.811 -21630.811 273.37942 273.37942 32014.848 32014.848 1002.8306 1002.8306 31000 -21562.111 -21562.111 -21635.142 -21635.142 282.63883 282.63883 32019.94 32019.94 -281.88156 -281.88156 Loop time of 486.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.178 ns/day, 135.072 hours/ns, 2.057 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 486.14 | 486.14 | 486.14 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025159 | 0.025159 | 0.025159 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.084634 | 0.084634 | 0.084634 | 0.0 | 0.02 Other | | 0.01152 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220416 ave 220416 max 220416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220416 Ave neighs/atom = 110.208 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.496318773028, Press = -0.55695498437581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -21562.111 -21562.111 -21635.142 -21635.142 282.63883 282.63883 32019.94 32019.94 -281.88156 -281.88156 32000 -21559.75 -21559.75 -21630.111 -21630.111 272.30726 272.30726 31998 31998 2602.4946 2602.4946 Loop time of 498.91 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.586 hours/ns, 2.004 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 498.77 | 498.77 | 498.77 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025603 | 0.025603 | 0.025603 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10523 | 0.10523 | 0.10523 | 0.0 | 0.02 Other | | 0.01127 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220580 ave 220580 max 220580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220580 Ave neighs/atom = 110.29 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.502490187951, Press = -0.720425584385757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -21559.75 -21559.75 -21630.111 -21630.111 272.30726 272.30726 31998 31998 2602.4946 2602.4946 33000 -21563.756 -21563.756 -21633.88 -21633.88 271.38676 271.38676 32017.112 32017.112 174.8917 174.8917 Loop time of 504.338 on 1 procs for 1000 steps with 2000 atoms Performance: 0.171 ns/day, 140.094 hours/ns, 1.983 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 504.15 | 504.15 | 504.15 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025586 | 0.025586 | 0.025586 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13544 | 0.13544 | 0.13544 | 0.0 | 0.03 Other | | 0.02807 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220594 ave 220594 max 220594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220594 Ave neighs/atom = 110.297 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.491444328598, Press = 0.343169521381228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -21563.756 -21563.756 -21633.88 -21633.88 271.38676 271.38676 32017.112 32017.112 174.8917 174.8917 34000 -21560.94 -21560.94 -21633.79 -21633.79 281.93839 281.93839 32042.299 32042.299 -1727.8023 -1727.8023 Loop time of 492.403 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 136.779 hours/ns, 2.031 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 492.28 | 492.28 | 492.28 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02537 | 0.02537 | 0.02537 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.084368 | 0.084368 | 0.084368 | 0.0 | 0.02 Other | | 0.01119 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220648 ave 220648 max 220648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220648 Ave neighs/atom = 110.324 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.410066191646, Press = -0.43229853326882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -21560.94 -21560.94 -21633.79 -21633.79 281.93839 281.93839 32042.299 32042.299 -1727.8023 -1727.8023 35000 -21564.244 -21564.244 -21630.857 -21630.857 257.79899 257.79899 32045.967 32045.967 -1855.4602 -1855.4602 Loop time of 501.425 on 1 procs for 1000 steps with 2000 atoms Performance: 0.172 ns/day, 139.285 hours/ns, 1.994 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 501.29 | 501.29 | 501.29 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025696 | 0.025696 | 0.025696 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.097001 | 0.097001 | 0.097001 | 0.0 | 0.02 Other | | 0.01112 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220446 ave 220446 max 220446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220446 Ave neighs/atom = 110.223 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.35692795077, Press = -1.62907609363118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -21564.244 -21564.244 -21630.857 -21630.857 257.79899 257.79899 32045.967 32045.967 -1855.4602 -1855.4602 36000 -21562.389 -21562.389 -21629.996 -21629.996 261.64503 261.64503 32044.849 32044.849 -1571.2782 -1571.2782 Loop time of 493.974 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 137.215 hours/ns, 2.024 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 493.79 | 493.79 | 493.79 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02529 | 0.02529 | 0.02529 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14561 | 0.14561 | 0.14561 | 0.0 | 0.03 Other | | 0.0121 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220194 ave 220194 max 220194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220194 Ave neighs/atom = 110.097 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.350120503429, Press = -1.09329580640771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -21562.389 -21562.389 -21629.996 -21629.996 261.64503 261.64503 32044.849 32044.849 -1571.2782 -1571.2782 37000 -21560.623 -21560.623 -21629.034 -21629.034 264.75759 264.75759 32027.816 32027.816 -81.809409 -81.809409 Loop time of 503.151 on 1 procs for 1000 steps with 2000 atoms Performance: 0.172 ns/day, 139.764 hours/ns, 1.987 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 503.01 | 503.01 | 503.01 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044931 | 0.044931 | 0.044931 | 0.0 | 0.01 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.083403 | 0.083403 | 0.083403 | 0.0 | 0.02 Other | | 0.01081 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220144 ave 220144 max 220144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220144 Ave neighs/atom = 110.072 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.330684281853, Press = -0.52905079198847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -21560.623 -21560.623 -21629.034 -21629.034 264.75759 264.75759 32027.816 32027.816 -81.809409 -81.809409 38000 -21565.784 -21565.784 -21633.815 -21633.815 263.28774 263.28774 32024.456 32024.456 -622.78451 -622.78451 Loop time of 493.479 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 137.078 hours/ns, 2.026 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 493.34 | 493.34 | 493.34 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025161 | 0.025161 | 0.025161 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.083913 | 0.083913 | 0.083913 | 0.0 | 0.02 Other | | 0.0309 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220058 ave 220058 max 220058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220058 Ave neighs/atom = 110.029 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.308575048913, Press = -1.71414566698003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -21565.784 -21565.784 -21633.815 -21633.815 263.28774 263.28774 32024.456 32024.456 -622.78451 -622.78451 39000 -21559.901 -21559.901 -21630.923 -21630.923 274.8626 274.8626 31999.888 31999.888 1886.3736 1886.3736 Loop time of 489.723 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.034 hours/ns, 2.042 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 489.52 | 489.52 | 489.52 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024938 | 0.024938 | 0.024938 | 0.0 | 0.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.1436 | 0.1436 | 0.1436 | 0.0 | 0.03 Other | | 0.03085 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220500 ave 220500 max 220500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220500 Ave neighs/atom = 110.25 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.257542771391, Press = -1.82334279650204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -21559.901 -21559.901 -21630.923 -21630.923 274.8626 274.8626 31999.888 31999.888 1886.3736 1886.3736 40000 -21563.13 -21563.13 -21633.527 -21633.527 272.44123 272.44123 31999.687 31999.687 1541.6754 1541.6754 Loop time of 486.337 on 1 procs for 1000 steps with 2000 atoms Performance: 0.178 ns/day, 135.094 hours/ns, 2.056 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 486.14 | 486.14 | 486.14 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024889 | 0.024889 | 0.024889 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16343 | 0.16343 | 0.16343 | 0.0 | 0.03 Other | | 0.01089 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220512 ave 220512 max 220512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220512 Ave neighs/atom = 110.256 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.20391380975, Press = -0.769420741641434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -21563.13 -21563.13 -21633.527 -21633.527 272.44123 272.44123 31999.687 31999.687 1541.6754 1541.6754 41000 -21562.492 -21562.492 -21631.035 -21631.035 265.27131 265.27131 32012.019 32012.019 1004.168 1004.168 Loop time of 487.456 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.404 hours/ns, 2.051 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 487.34 | 487.34 | 487.34 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024943 | 0.024943 | 0.024943 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.083486 | 0.083486 | 0.083486 | 0.0 | 0.02 Other | | 0.01104 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220658 ave 220658 max 220658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220658 Ave neighs/atom = 110.329 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.176057793291, Press = -0.562151338348133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -21562.492 -21562.492 -21631.035 -21631.035 265.27131 265.27131 32012.019 32012.019 1004.168 1004.168 42000 -21562.393 -21562.393 -21634.482 -21634.482 278.99061 278.99061 32014.605 32014.605 452.03504 452.03504 Loop time of 492.817 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 136.894 hours/ns, 2.029 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 492.68 | 492.68 | 492.68 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025033 | 0.025033 | 0.025033 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10348 | 0.10348 | 0.10348 | 0.0 | 0.02 Other | | 0.01094 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220438 ave 220438 max 220438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220438 Ave neighs/atom = 110.219 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.099448753481, Press = -0.258788498575094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -21562.393 -21562.393 -21634.482 -21634.482 278.99061 278.99061 32014.605 32014.605 452.03504 452.03504 43000 -21562.633 -21562.633 -21631.225 -21631.225 265.45701 265.45701 32013.339 32013.339 915.85231 915.85231 Loop time of 488.992 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.831 hours/ns, 2.045 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 488.81 | 488.81 | 488.81 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024846 | 0.024846 | 0.024846 | 0.0 | 0.01 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14353 | 0.14353 | 0.14353 | 0.0 | 0.03 Other | | 0.01092 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220678 ave 220678 max 220678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220678 Ave neighs/atom = 110.339 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.103865648762, Press = -0.205279650335879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -21562.633 -21562.633 -21631.225 -21631.225 265.45701 265.45701 32013.339 32013.339 915.85231 915.85231 44000 -21562.375 -21562.375 -21635.738 -21635.738 283.92349 283.92349 32024.839 32024.839 -606.22505 -606.22505 Loop time of 482.269 on 1 procs for 1000 steps with 2000 atoms Performance: 0.179 ns/day, 133.964 hours/ns, 2.074 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 482.11 | 482.11 | 482.11 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025 | 0.025 | 0.025 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12365 | 0.12365 | 0.12365 | 0.0 | 0.03 Other | | 0.01097 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220492 ave 220492 max 220492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220492 Ave neighs/atom = 110.246 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 32021.8596969157 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0