# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.840916037559509*${_u_distance} variable latticeconst_converted equal 4.840916037559509*1 lattice fcc ${latticeconst_converted} lattice fcc 4.84091603755951 Lattice spacing in x,y,z = 4.84092 4.84092 4.84092 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (48.4092 48.4092 48.4092) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000451088 secs variable mass_converted equal 40.078*${_u_mass} variable mass_converted equal 40.078*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Ca mass 1 ${mass_converted} mass 1 40.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 113444.292373223 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 113444.292373223/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 113444.292373223/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 113444.292373223/(1*1*${_u_distance}) variable V0_metal equal 113444.292373223/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 113444.292373223*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 113444.292373223 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -4287.3082 -4287.3082 -4418.1643 -4418.1643 253.15 253.15 113444.29 113444.29 1232.0598 1232.0598 1000 -4139.9842 -4139.9842 -4271.9534 -4271.9534 255.3035 255.3035 116227.41 116227.41 191.40686 191.40686 Loop time of 59.6515 on 1 procs for 1000 steps with 4000 atoms Performance: 1.448 ns/day, 16.570 hours/ns, 16.764 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.959 | 58.959 | 58.959 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34707 | 0.34707 | 0.34707 | 0.0 | 0.58 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.27727 | 0.27727 | 0.27727 | 0.0 | 0.46 Other | | 0.06828 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 5.008e+06 ave 5.008e+06 max 5.008e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5008000 Ave neighs/atom = 1252 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -4139.9842 -4139.9842 -4271.9534 -4271.9534 255.3035 255.3035 116227.41 116227.41 191.40686 191.40686 2000 -4156.5327 -4156.5327 -4286.1319 -4286.1319 250.71856 250.71856 116086.56 116086.56 -291.51636 -291.51636 Loop time of 58.984 on 1 procs for 1000 steps with 4000 atoms Performance: 1.465 ns/day, 16.384 hours/ns, 16.954 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.37 | 58.37 | 58.37 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22566 | 0.22566 | 0.22566 | 0.0 | 0.38 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.3381 | 0.3381 | 0.3381 | 0.0 | 0.57 Other | | 0.05025 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.98411e+06 ave 4.98411e+06 max 4.98411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4984114 Ave neighs/atom = 1246.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -4156.5327 -4156.5327 -4286.1319 -4286.1319 250.71856 250.71856 116086.56 116086.56 -291.51636 -291.51636 3000 -4145.9757 -4145.9757 -4278.2785 -4278.2785 255.9487 255.9487 116133.86 116133.86 109.80916 109.80916 Loop time of 57.6372 on 1 procs for 1000 steps with 4000 atoms Performance: 1.499 ns/day, 16.010 hours/ns, 17.350 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.918 | 56.918 | 56.918 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29948 | 0.29948 | 0.29948 | 0.0 | 0.52 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.3711 | 0.3711 | 0.3711 | 0.0 | 0.64 Other | | 0.04843 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.9896e+06 ave 4.9896e+06 max 4.9896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4989600 Ave neighs/atom = 1247.4 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -4145.9757 -4145.9757 -4278.2785 -4278.2785 255.9487 255.9487 116133.86 116133.86 109.80916 109.80916 4000 -4154.9006 -4154.9006 -4284.0178 -4284.0178 249.78616 249.78616 116088.42 116088.42 -152.561 -152.561 Loop time of 55.3188 on 1 procs for 1000 steps with 4000 atoms Performance: 1.562 ns/day, 15.366 hours/ns, 18.077 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.629 | 54.629 | 54.629 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22318 | 0.22318 | 0.22318 | 0.0 | 0.40 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.398 | 0.398 | 0.398 | 0.0 | 0.72 Other | | 0.06837 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.98758e+06 ave 4.98758e+06 max 4.98758e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4987578 Ave neighs/atom = 1246.89 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -4154.9006 -4154.9006 -4284.0178 -4284.0178 249.78616 249.78616 116088.42 116088.42 -152.561 -152.561 5000 -4147.9642 -4147.9642 -4279.2087 -4279.2087 253.90125 253.90125 116099.58 116099.58 189.11092 189.11092 Loop time of 55.2909 on 1 procs for 1000 steps with 4000 atoms Performance: 1.563 ns/day, 15.359 hours/ns, 18.086 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.741 | 54.741 | 54.741 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16588 | 0.16588 | 0.16588 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31556 | 0.31556 | 0.31556 | 0.0 | 0.57 Other | | 0.06843 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.99006e+06 ave 4.99006e+06 max 4.99006e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4990062 Ave neighs/atom = 1247.52 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.646049599879, Press = 110.78606754626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -4147.9642 -4147.9642 -4279.2087 -4279.2087 253.90125 253.90125 116099.58 116099.58 189.11092 189.11092 6000 -4152.061 -4152.061 -4282.3351 -4282.3351 252.0241 252.0241 116148.37 116148.37 -272.95134 -272.95134 Loop time of 55.396 on 1 procs for 1000 steps with 4000 atoms Performance: 1.560 ns/day, 15.388 hours/ns, 18.052 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.668 | 54.668 | 54.668 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35626 | 0.35626 | 0.35626 | 0.0 | 0.64 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30277 | 0.30277 | 0.30277 | 0.0 | 0.55 Other | | 0.06871 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.98935e+06 ave 4.98935e+06 max 4.98935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4989350 Ave neighs/atom = 1247.34 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.851507572021, Press = 12.8768357468843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -4152.061 -4152.061 -4282.3351 -4282.3351 252.0241 252.0241 116148.37 116148.37 -272.95134 -272.95134 7000 -4149.3614 -4149.3614 -4281.5188 -4281.5188 255.66745 255.66745 116271.52 116271.52 -687.56609 -687.56609 Loop time of 53.637 on 1 procs for 1000 steps with 4000 atoms Performance: 1.611 ns/day, 14.899 hours/ns, 18.644 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.012 | 53.012 | 53.012 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20498 | 0.20498 | 0.20498 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39227 | 0.39227 | 0.39227 | 0.0 | 0.73 Other | | 0.02821 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.98822e+06 ave 4.98822e+06 max 4.98822e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4988224 Ave neighs/atom = 1247.06 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.257267543404, Press = -4.592194045319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -4149.3614 -4149.3614 -4281.5188 -4281.5188 255.66745 255.66745 116271.52 116271.52 -687.56609 -687.56609 8000 -4149.4292 -4149.4292 -4278.8645 -4278.8645 250.40138 250.40138 115973.6 115973.6 694.72364 694.72364 Loop time of 54.1089 on 1 procs for 1000 steps with 4000 atoms Performance: 1.597 ns/day, 15.030 hours/ns, 18.481 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.463 | 53.463 | 53.463 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22559 | 0.22559 | 0.22559 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33212 | 0.33212 | 0.33212 | 0.0 | 0.61 Other | | 0.08835 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.98333e+06 ave 4.98333e+06 max 4.98333e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4983334 Ave neighs/atom = 1245.83 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.06948078617, Press = -1.0598602825596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -4149.4292 -4149.4292 -4278.8645 -4278.8645 250.40138 250.40138 115973.6 115973.6 694.72364 694.72364 9000 -4150.1773 -4150.1773 -4280.9171 -4280.9171 252.92492 252.92492 116133.79 116133.79 -101.95353 -101.95353 Loop time of 54.4605 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.128 hours/ns, 18.362 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.813 | 53.813 | 53.813 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28646 | 0.28646 | 0.28646 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33298 | 0.33298 | 0.33298 | 0.0 | 0.61 Other | | 0.02846 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.99343e+06 ave 4.99343e+06 max 4.99343e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4993430 Ave neighs/atom = 1248.36 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.063126479174, Press = 4.12015842319408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -4150.1773 -4150.1773 -4280.9171 -4280.9171 252.92492 252.92492 116133.79 116133.79 -101.95353 -101.95353 10000 -4151.7736 -4151.7736 -4281.8994 -4281.8994 251.73723 251.73723 116177.09 116177.09 -348.74659 -348.74659 Loop time of 54.2946 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.082 hours/ns, 18.418 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.689 | 53.689 | 53.689 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18494 | 0.18494 | 0.18494 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33281 | 0.33281 | 0.33281 | 0.0 | 0.61 Other | | 0.08819 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.98816e+06 ave 4.98816e+06 max 4.98816e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4988162 Ave neighs/atom = 1247.04 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.150321037849, Press = 1.00336227983551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -4151.7736 -4151.7736 -4281.8994 -4281.8994 251.73723 251.73723 116177.09 116177.09 -348.74659 -348.74659 11000 -4148.7453 -4148.7453 -4281.1438 -4281.1438 256.13396 256.13396 116014.3 116014.3 396.91262 396.91262 Loop time of 54.4273 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.119 hours/ns, 18.373 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.77 | 53.77 | 53.77 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26626 | 0.26626 | 0.26626 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34296 | 0.34296 | 0.34296 | 0.0 | 0.63 Other | | 0.04838 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.98682e+06 ave 4.98682e+06 max 4.98682e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4986816 Ave neighs/atom = 1246.7 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.292287194196, Press = -0.440455860478488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -4148.7453 -4148.7453 -4281.1438 -4281.1438 256.13396 256.13396 116014.3 116014.3 396.91262 396.91262 12000 -4151.9631 -4151.9631 -4282.769 -4282.769 253.05288 253.05288 116000.12 116000.12 310.65563 310.65563 Loop time of 54.3985 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.111 hours/ns, 18.383 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.822 | 53.822 | 53.822 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24571 | 0.24571 | 0.24571 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30218 | 0.30218 | 0.30218 | 0.0 | 0.56 Other | | 0.02815 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.99224e+06 ave 4.99224e+06 max 4.99224e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4992244 Ave neighs/atom = 1248.06 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.21108860604, Press = 0.906442156777567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -4151.9631 -4151.9631 -4282.769 -4282.769 253.05288 253.05288 116000.12 116000.12 310.65563 310.65563 13000 -4150.7094 -4150.7094 -4280.8311 -4280.8311 251.72911 251.72911 116196.98 116196.98 -362.92088 -362.92088 Loop time of 54.3707 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.103 hours/ns, 18.392 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.686 | 53.686 | 53.686 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29501 | 0.29501 | 0.29501 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34201 | 0.34201 | 0.34201 | 0.0 | 0.63 Other | | 0.04808 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.99296e+06 ave 4.99296e+06 max 4.99296e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4992960 Ave neighs/atom = 1248.24 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.364161053421, Press = 2.31708710152137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -4150.7094 -4150.7094 -4280.8311 -4280.8311 251.72911 251.72911 116196.98 116196.98 -362.92088 -362.92088 14000 -4150.0115 -4150.0115 -4281.9557 -4281.9557 255.25493 255.25493 116158.24 116158.24 -264.62479 -264.62479 Loop time of 54.3902 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.108 hours/ns, 18.386 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.771 | 53.771 | 53.771 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34723 | 0.34723 | 0.34723 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22311 | 0.22311 | 0.22311 | 0.0 | 0.41 Other | | 0.04836 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.9861e+06 ave 4.9861e+06 max 4.9861e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4986100 Ave neighs/atom = 1246.53 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.425634126365, Press = -1.75717915620469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -4150.0115 -4150.0115 -4281.9557 -4281.9557 255.25493 255.25493 116158.24 116158.24 -264.62479 -264.62479 15000 -4148.724 -4148.724 -4281.6752 -4281.6752 257.20319 257.20319 115995.85 115995.85 422.43206 422.43206 Loop time of 59.3014 on 1 procs for 1000 steps with 4000 atoms Performance: 1.457 ns/day, 16.473 hours/ns, 16.863 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.636 | 58.636 | 58.636 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31108 | 0.31108 | 0.31108 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30576 | 0.30576 | 0.30576 | 0.0 | 0.52 Other | | 0.0482 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.98788e+06 ave 4.98788e+06 max 4.98788e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4987880 Ave neighs/atom = 1246.97 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.544662213706, Press = 0.614353370109932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -4148.724 -4148.724 -4281.6752 -4281.6752 257.20319 257.20319 115995.85 115995.85 422.43206 422.43206 16000 -4150.3164 -4150.3164 -4281.5113 -4281.5113 253.80541 253.80541 116086.06 116086.06 39.484286 39.484286 Loop time of 62.9792 on 1 procs for 1000 steps with 4000 atoms Performance: 1.372 ns/day, 17.494 hours/ns, 15.878 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.275 | 62.275 | 62.275 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1844 | 0.1844 | 0.1844 | 0.0 | 0.29 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.41154 | 0.41154 | 0.41154 | 0.0 | 0.65 Other | | 0.1081 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.99346e+06 ave 4.99346e+06 max 4.99346e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4993464 Ave neighs/atom = 1248.37 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.545064627984, Press = 0.850161922065854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -4150.3164 -4150.3164 -4281.5113 -4281.5113 253.80541 253.80541 116086.06 116086.06 39.484286 39.484286 17000 -4148.5965 -4148.5965 -4280.026 -4280.026 254.25926 254.25926 116167.51 116167.51 -163.74856 -163.74856 Loop time of 63.1882 on 1 procs for 1000 steps with 4000 atoms Performance: 1.367 ns/day, 17.552 hours/ns, 15.826 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.476 | 62.476 | 62.476 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32416 | 0.32416 | 0.32416 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3604 | 0.3604 | 0.3604 | 0.0 | 0.57 Other | | 0.02785 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.98962e+06 ave 4.98962e+06 max 4.98962e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4989620 Ave neighs/atom = 1247.4 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.65199124304, Press = 0.087325509887334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -4148.5965 -4148.5965 -4280.026 -4280.026 254.25926 254.25926 116167.51 116167.51 -163.74856 -163.74856 18000 -4149.1115 -4149.1115 -4279.2137 -4279.2137 251.69159 251.69159 116096.75 116096.75 163.13421 163.13421 Loop time of 60.5155 on 1 procs for 1000 steps with 4000 atoms Performance: 1.428 ns/day, 16.810 hours/ns, 16.525 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.87 | 59.87 | 59.87 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20477 | 0.20477 | 0.20477 | 0.0 | 0.34 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.37207 | 0.37207 | 0.37207 | 0.0 | 0.61 Other | | 0.0681 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.98704e+06 ave 4.98704e+06 max 4.98704e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4987036 Ave neighs/atom = 1246.76 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.598949806189, Press = -0.42192637941893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -4149.1115 -4149.1115 -4279.2137 -4279.2137 251.69159 251.69159 116096.75 116096.75 163.13421 163.13421 19000 -4154.36 -4154.36 -4284.7847 -4284.7847 252.31534 252.31534 115916.3 115916.3 493.85582 493.85582 Loop time of 62.4421 on 1 procs for 1000 steps with 4000 atoms Performance: 1.384 ns/day, 17.345 hours/ns, 16.015 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.609 | 61.609 | 61.609 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36465 | 0.36465 | 0.36465 | 0.0 | 0.58 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38003 | 0.38003 | 0.38003 | 0.0 | 0.61 Other | | 0.08824 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.98875e+06 ave 4.98875e+06 max 4.98875e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4988752 Ave neighs/atom = 1247.19 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.456475123289, Press = 1.82515379940366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -4154.36 -4154.36 -4284.7847 -4284.7847 252.31534 252.31534 115916.3 115916.3 493.85582 493.85582 20000 -4149.9718 -4149.9718 -4279.0115 -4279.0115 249.636 249.636 116210.06 116210.06 -291.80655 -291.80655 Loop time of 62.8279 on 1 procs for 1000 steps with 4000 atoms Performance: 1.375 ns/day, 17.452 hours/ns, 15.916 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.986 | 61.986 | 61.986 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30529 | 0.30529 | 0.30529 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4383 | 0.4383 | 0.4383 | 0.0 | 0.70 Other | | 0.09813 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.99512e+06 ave 4.99512e+06 max 4.99512e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4995122 Ave neighs/atom = 1248.78 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.398489892401, Press = 1.11258164445837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -4149.9718 -4149.9718 -4279.0115 -4279.0115 249.636 249.636 116210.06 116210.06 -291.80655 -291.80655 21000 -4149.0282 -4149.0282 -4277.7786 -4277.7786 249.0763 249.0763 116195.49 116195.49 -146.35788 -146.35788 Loop time of 63.1569 on 1 procs for 1000 steps with 4000 atoms Performance: 1.368 ns/day, 17.544 hours/ns, 15.834 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.453 | 62.453 | 62.453 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32478 | 0.32478 | 0.32478 | 0.0 | 0.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33114 | 0.33114 | 0.33114 | 0.0 | 0.52 Other | | 0.04827 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.98597e+06 ave 4.98597e+06 max 4.98597e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4985974 Ave neighs/atom = 1246.49 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.454643257152, Press = -0.88790900762537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -4149.0282 -4149.0282 -4277.7786 -4277.7786 249.0763 249.0763 116195.49 116195.49 -146.35788 -146.35788 22000 -4152.2243 -4152.2243 -4281.2215 -4281.2215 249.55371 249.55371 115771.07 115771.07 1346.1571 1346.1571 Loop time of 62.6726 on 1 procs for 1000 steps with 4000 atoms Performance: 1.379 ns/day, 17.409 hours/ns, 15.956 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.91 | 61.91 | 61.91 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28492 | 0.28492 | 0.28492 | 0.0 | 0.45 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.38984 | 0.38984 | 0.38984 | 0.0 | 0.62 Other | | 0.08813 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.98561e+06 ave 4.98561e+06 max 4.98561e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4985610 Ave neighs/atom = 1246.4 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.374374508595, Press = 0.109348500819582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -4152.2243 -4152.2243 -4281.2215 -4281.2215 249.55371 249.55371 115771.07 115771.07 1346.1571 1346.1571 23000 -4146.6392 -4146.6392 -4280.7556 -4280.7556 259.45718 259.45718 116118.65 116118.65 2.8627336 2.8627336 Loop time of 61.9525 on 1 procs for 1000 steps with 4000 atoms Performance: 1.395 ns/day, 17.209 hours/ns, 16.141 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.15 | 61.15 | 61.15 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36439 | 0.36439 | 0.36439 | 0.0 | 0.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29992 | 0.29992 | 0.29992 | 0.0 | 0.48 Other | | 0.1383 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5.0002e+06 ave 5.0002e+06 max 5.0002e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5000200 Ave neighs/atom = 1250.05 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.389262614612, Press = 1.21858395642952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -4146.6392 -4146.6392 -4280.7556 -4280.7556 259.45718 259.45718 116118.65 116118.65 2.8627336 2.8627336 24000 -4151.5612 -4151.5612 -4281.7442 -4281.7442 251.84781 251.84781 116148.78 116148.78 -223.04987 -223.04987 Loop time of 58.2482 on 1 procs for 1000 steps with 4000 atoms Performance: 1.483 ns/day, 16.180 hours/ns, 17.168 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.516 | 57.516 | 57.516 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3442 | 0.3442 | 0.3442 | 0.0 | 0.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36006 | 0.36006 | 0.36006 | 0.0 | 0.62 Other | | 0.02796 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.98845e+06 ave 4.98845e+06 max 4.98845e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4988450 Ave neighs/atom = 1247.11 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.41393780853, Press = -0.0744564211481908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -4151.5612 -4151.5612 -4281.7442 -4281.7442 251.84781 251.84781 116148.78 116148.78 -223.04987 -223.04987 25000 -4150.3139 -4150.3139 -4280.3274 -4280.3274 251.51978 251.51978 115996.55 115996.55 503.37799 503.37799 Loop time of 54.6876 on 1 procs for 1000 steps with 4000 atoms Performance: 1.580 ns/day, 15.191 hours/ns, 18.286 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.047 | 54.047 | 54.047 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20193 | 0.20193 | 0.20193 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41048 | 0.41048 | 0.41048 | 0.0 | 0.75 Other | | 0.02797 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.98764e+06 ave 4.98764e+06 max 4.98764e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4987638 Ave neighs/atom = 1246.91 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.417339317662, Press = 0.19691495429892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -4150.3139 -4150.3139 -4280.3274 -4280.3274 251.51978 251.51978 115996.55 115996.55 503.37799 503.37799 26000 -4148.7503 -4148.7503 -4278.7896 -4278.7896 251.56998 251.56998 116087.66 116087.66 255.71157 255.71157 Loop time of 44.8581 on 1 procs for 1000 steps with 4000 atoms Performance: 1.926 ns/day, 12.461 hours/ns, 22.293 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.367 | 44.367 | 44.367 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2037 | 0.2037 | 0.2037 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23955 | 0.23955 | 0.23955 | 0.0 | 0.53 Other | | 0.04821 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.99315e+06 ave 4.99315e+06 max 4.99315e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4993152 Ave neighs/atom = 1248.29 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.357451376206, Press = 0.995151100598633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -4148.7503 -4148.7503 -4278.7896 -4278.7896 251.56998 251.56998 116087.66 116087.66 255.71157 255.71157 27000 -4153.3291 -4153.3291 -4282.6078 -4282.6078 250.09833 250.09833 116449.91 116449.91 -1517.191 -1517.191 Loop time of 49.2596 on 1 procs for 1000 steps with 4000 atoms Performance: 1.754 ns/day, 13.683 hours/ns, 20.301 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.726 | 48.726 | 48.726 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26507 | 0.26507 | 0.26507 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24069 | 0.24069 | 0.24069 | 0.0 | 0.49 Other | | 0.02817 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.98927e+06 ave 4.98927e+06 max 4.98927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4989274 Ave neighs/atom = 1247.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.293619649355, Press = 0.318642734529121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -4153.3291 -4153.3291 -4282.6078 -4282.6078 250.09833 250.09833 116449.91 116449.91 -1517.191 -1517.191 28000 -4147.2637 -4147.2637 -4278.6207 -4278.6207 254.119 254.119 116086.37 116086.37 267.10515 267.10515 Loop time of 51.8135 on 1 procs for 1000 steps with 4000 atoms Performance: 1.668 ns/day, 14.393 hours/ns, 19.300 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.162 | 51.162 | 51.162 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2585 | 0.2585 | 0.2585 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34538 | 0.34538 | 0.34538 | 0.0 | 0.67 Other | | 0.04811 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.97737e+06 ave 4.97737e+06 max 4.97737e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4977372 Ave neighs/atom = 1244.34 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.270747785282, Press = -0.381572651105242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -4147.2637 -4147.2637 -4278.6207 -4278.6207 254.119 254.119 116086.37 116086.37 267.10515 267.10515 29000 -4151.4296 -4151.4296 -4282.0107 -4282.0107 252.61799 252.61799 116027.73 116027.73 244.52551 244.52551 Loop time of 55.224 on 1 procs for 1000 steps with 4000 atoms Performance: 1.565 ns/day, 15.340 hours/ns, 18.108 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.669 | 54.669 | 54.669 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19663 | 0.19663 | 0.19663 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31049 | 0.31049 | 0.31049 | 0.0 | 0.56 Other | | 0.0482 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.98992e+06 ave 4.98992e+06 max 4.98992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4989924 Ave neighs/atom = 1247.48 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.304050731155, Press = 0.512419375963543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -4151.4296 -4151.4296 -4282.0107 -4282.0107 252.61799 252.61799 116027.73 116027.73 244.52551 244.52551 30000 -4147.047 -4147.047 -4279.3341 -4279.3341 255.91828 255.91828 116144.69 116144.69 -13.822899 -13.822899 Loop time of 59.8908 on 1 procs for 1000 steps with 4000 atoms Performance: 1.443 ns/day, 16.636 hours/ns, 16.697 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.13 | 59.13 | 59.13 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19822 | 0.19822 | 0.19822 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.53442 | 0.53442 | 0.53442 | 0.0 | 0.89 Other | | 0.028 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.99174e+06 ave 4.99174e+06 max 4.99174e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4991738 Ave neighs/atom = 1247.93 Neighbor list builds = 0 Dangerous builds = 0 if "${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 116109.523306918 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0