# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.3057999908924103*${_u_distance} variable latticeconst_converted equal 3.3057999908924103*1 lattice bcc ${latticeconst_converted} lattice bcc 3.30579999089241 Lattice spacing in x,y,z = 3.3058 3.3058 3.3058 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.058 33.058 33.058) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000301838 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style kim EAM_MagneticCubic_DerletNguyenDudarev_2007_Ta__MO_261274272789_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ta mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36126.8189325202 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36126.8189325202/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36126.8189325202/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36126.8189325202/(1*1*${_u_distance}) variable V0_metal equal 36126.8189325202/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36126.8189325202*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36126.8189325202 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4586 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16134.588 -16134.588 -16200 -16200 253.15 253.15 36126.819 36126.819 1933.8939 1933.8939 1000 -16075.678 -16075.678 -16137.393 -16137.393 238.84347 238.84347 36160.109 36160.109 38.624838 38.624838 Loop time of 5.50691 on 1 procs for 1000 steps with 2000 atoms Performance: 15.689 ns/day, 1.530 hours/ns, 181.590 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2977 | 5.2977 | 5.2977 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018439 | 0.018439 | 0.018439 | 0.0 | 0.33 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18089 | 0.18089 | 0.18089 | 0.0 | 3.28 Other | | 0.009806 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16075.678 -16075.678 -16137.393 -16137.393 238.84347 238.84347 36160.109 36160.109 38.624838 38.624838 2000 -16072.274 -16072.274 -16139.052 -16139.052 258.43959 258.43959 36180.059 36180.059 -583.45967 -583.45967 Loop time of 6.72014 on 1 procs for 1000 steps with 2000 atoms Performance: 12.857 ns/day, 1.867 hours/ns, 148.806 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4406 | 6.4406 | 6.4406 | 0.0 | 95.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078287 | 0.078287 | 0.078287 | 0.0 | 1.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19115 | 0.19115 | 0.19115 | 0.0 | 2.84 Other | | 0.01011 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116134 ave 116134 max 116134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116134 Ave neighs/atom = 58.067 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16072.274 -16072.274 -16139.052 -16139.052 258.43959 258.43959 36180.059 36180.059 -583.45967 -583.45967 3000 -16074.657 -16074.657 -16139.227 -16139.227 249.89298 249.89298 36210.546 36210.546 -3382.5425 -3382.5425 Loop time of 6.5238 on 1 procs for 1000 steps with 2000 atoms Performance: 13.244 ns/day, 1.812 hours/ns, 153.285 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2236 | 6.2236 | 6.2236 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038447 | 0.038447 | 0.038447 | 0.0 | 0.59 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.19174 | 0.19174 | 0.19174 | 0.0 | 2.94 Other | | 0.06998 | | | 1.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116092 ave 116092 max 116092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116092 Ave neighs/atom = 58.046 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16074.657 -16074.657 -16139.227 -16139.227 249.89298 249.89298 36210.546 36210.546 -3382.5425 -3382.5425 4000 -16072.744 -16072.744 -16137.164 -16137.164 249.31552 249.31552 36128.545 36128.545 2237.3437 2237.3437 Loop time of 6.03875 on 1 procs for 1000 steps with 2000 atoms Performance: 14.308 ns/day, 1.677 hours/ns, 165.597 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8089 | 5.8089 | 5.8089 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038172 | 0.038172 | 0.038172 | 0.0 | 0.63 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.1817 | 0.1817 | 0.1817 | 0.0 | 3.01 Other | | 0.009931 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116120 ave 116120 max 116120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116120 Ave neighs/atom = 58.06 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16072.744 -16072.744 -16137.164 -16137.164 249.31552 249.31552 36128.545 36128.545 2237.3437 2237.3437 5000 -16074.058 -16074.058 -16140.413 -16140.413 256.80049 256.80049 36160.683 36160.683 783.53426 783.53426 Loop time of 5.95122 on 1 procs for 1000 steps with 2000 atoms Performance: 14.518 ns/day, 1.653 hours/ns, 168.033 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6498 | 5.6498 | 5.6498 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017962 | 0.017962 | 0.017962 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27317 | 0.27317 | 0.27317 | 0.0 | 4.59 Other | | 0.01026 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116126 ave 116126 max 116126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116126 Ave neighs/atom = 58.063 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.802044407696, Press = -16.8430030677806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16074.058 -16074.058 -16140.413 -16140.413 256.80049 256.80049 36160.683 36160.683 783.53426 783.53426 6000 -16072.419 -16072.419 -16138.518 -16138.518 255.81027 255.81027 36194.419 36194.419 -1963.174 -1963.174 Loop time of 6.08852 on 1 procs for 1000 steps with 2000 atoms Performance: 14.191 ns/day, 1.691 hours/ns, 164.244 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.766 | 5.766 | 5.766 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058296 | 0.058296 | 0.058296 | 0.0 | 0.96 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25425 | 0.25425 | 0.25425 | 0.0 | 4.18 Other | | 0.009908 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116098 ave 116098 max 116098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116098 Ave neighs/atom = 58.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.575430721113, Press = -36.0953444405753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16072.419 -16072.419 -16138.518 -16138.518 255.81027 255.81027 36194.419 36194.419 -1963.174 -1963.174 7000 -16072.849 -16072.849 -16137.283 -16137.283 249.36617 249.36617 36142.808 36142.808 1633.5621 1633.5621 Loop time of 6.52825 on 1 procs for 1000 steps with 2000 atoms Performance: 13.235 ns/day, 1.813 hours/ns, 153.180 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2855 | 6.2855 | 6.2855 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018145 | 0.018145 | 0.018145 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19463 | 0.19463 | 0.19463 | 0.0 | 2.98 Other | | 0.02995 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116110 ave 116110 max 116110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116110 Ave neighs/atom = 58.055 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.411091240382, Press = 0.813760713206779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16072.849 -16072.849 -16137.283 -16137.283 249.36617 249.36617 36142.808 36142.808 1633.5621 1633.5621 8000 -16074.473 -16074.473 -16141.474 -16141.474 259.29988 259.29988 36182.424 36182.424 -819.65771 -819.65771 Loop time of 6.0454 on 1 procs for 1000 steps with 2000 atoms Performance: 14.292 ns/day, 1.679 hours/ns, 165.415 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.832 | 5.832 | 5.832 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078371 | 0.078371 | 0.078371 | 0.0 | 1.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12498 | 0.12498 | 0.12498 | 0.0 | 2.07 Other | | 0.009987 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116138 ave 116138 max 116138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116138 Ave neighs/atom = 58.069 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.309619866293, Press = -6.69541255785587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16074.473 -16074.473 -16141.474 -16141.474 259.29988 259.29988 36182.424 36182.424 -819.65771 -819.65771 9000 -16072.788 -16072.788 -16140.7 -16140.7 262.82555 262.82555 36165.139 36165.139 619.83903 619.83903 Loop time of 6.25483 on 1 procs for 1000 steps with 2000 atoms Performance: 13.813 ns/day, 1.737 hours/ns, 159.877 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0805 | 6.0805 | 6.0805 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019928 | 0.019928 | 0.019928 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12446 | 0.12446 | 0.12446 | 0.0 | 1.99 Other | | 0.02995 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116100 ave 116100 max 116100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116100 Ave neighs/atom = 58.05 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.222962406239, Press = -9.28572350992037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16072.788 -16072.788 -16140.7 -16140.7 262.82555 262.82555 36165.139 36165.139 619.83903 619.83903 10000 -16073.2 -16073.2 -16138.394 -16138.394 252.30688 252.30688 36174.433 36174.433 -472.11171 -472.11171 Loop time of 6.30037 on 1 procs for 1000 steps with 2000 atoms Performance: 13.713 ns/day, 1.750 hours/ns, 158.721 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0881 | 6.0881 | 6.0881 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058079 | 0.058079 | 0.058079 | 0.0 | 0.92 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12424 | 0.12424 | 0.12424 | 0.0 | 1.97 Other | | 0.02997 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116110 ave 116110 max 116110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116110 Ave neighs/atom = 58.055 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.87118320375, Press = -6.71409416733701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16073.2 -16073.2 -16138.394 -16138.394 252.30688 252.30688 36174.433 36174.433 -472.11171 -472.11171 11000 -16074.062 -16074.062 -16139.805 -16139.805 254.42888 254.42888 36165.818 36165.818 644.08153 644.08153 Loop time of 6.70637 on 1 procs for 1000 steps with 2000 atoms Performance: 12.883 ns/day, 1.863 hours/ns, 149.112 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5536 | 6.5536 | 6.5536 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018243 | 0.018243 | 0.018243 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12456 | 0.12456 | 0.12456 | 0.0 | 1.86 Other | | 0.009975 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116128 ave 116128 max 116128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116128 Ave neighs/atom = 58.064 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.975461683944, Press = -5.95306116502689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16074.062 -16074.062 -16139.805 -16139.805 254.42888 254.42888 36165.818 36165.818 644.08153 644.08153 12000 -16069.947 -16069.947 -16138.194 -16138.194 264.12447 264.12447 36161.058 36161.058 720.7887 720.7887 Loop time of 6.37701 on 1 procs for 1000 steps with 2000 atoms Performance: 13.549 ns/day, 1.771 hours/ns, 156.813 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1252 | 6.1252 | 6.1252 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038155 | 0.038155 | 0.038155 | 0.0 | 0.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16358 | 0.16358 | 0.16358 | 0.0 | 2.57 Other | | 0.05001 | | | 0.78 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116096 ave 116096 max 116096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116096 Ave neighs/atom = 58.048 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.913265164979, Press = 0.101565076214503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16069.947 -16069.947 -16138.194 -16138.194 264.12447 264.12447 36161.058 36161.058 720.7887 720.7887 13000 -16071.541 -16071.541 -16138.53 -16138.53 259.25365 259.25365 36169.821 36169.821 -113.82733 -113.82733 Loop time of 5.93921 on 1 procs for 1000 steps with 2000 atoms Performance: 14.547 ns/day, 1.650 hours/ns, 168.373 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7066 | 5.7066 | 5.7066 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017946 | 0.017946 | 0.017946 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18489 | 0.18489 | 0.18489 | 0.0 | 3.11 Other | | 0.02979 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116128 ave 116128 max 116128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116128 Ave neighs/atom = 58.064 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.953839664767, Press = -7.67410553265463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16071.541 -16071.541 -16138.53 -16138.53 259.25365 259.25365 36169.821 36169.821 -113.82733 -113.82733 14000 -16073.473 -16073.473 -16140.559 -16140.559 259.62834 259.62834 36140.201 36140.201 2655.5013 2655.5013 Loop time of 5.99845 on 1 procs for 1000 steps with 2000 atoms Performance: 14.404 ns/day, 1.666 hours/ns, 166.710 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8067 | 5.8067 | 5.8067 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01812 | 0.01812 | 0.01812 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14367 | 0.14367 | 0.14367 | 0.0 | 2.40 Other | | 0.02993 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116136 ave 116136 max 116136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116136 Ave neighs/atom = 58.068 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.960884448267, Press = -1.8815387538452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16073.473 -16073.473 -16140.559 -16140.559 259.62834 259.62834 36140.201 36140.201 2655.5013 2655.5013 15000 -16072.769 -16072.769 -16138.354 -16138.354 253.82247 253.82247 36185.069 36185.069 -1086.3972 -1086.3972 Loop time of 5.92165 on 1 procs for 1000 steps with 2000 atoms Performance: 14.591 ns/day, 1.645 hours/ns, 168.872 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6295 | 5.6295 | 5.6295 | 0.0 | 95.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038148 | 0.038148 | 0.038148 | 0.0 | 0.64 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.2243 | 0.2243 | 0.2243 | 0.0 | 3.79 Other | | 0.0297 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116116 ave 116116 max 116116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116116 Ave neighs/atom = 58.058 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.794537446847, Press = 0.0892382736845217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16072.769 -16072.769 -16138.354 -16138.354 253.82247 253.82247 36185.069 36185.069 -1086.3972 -1086.3972 16000 -16073.904 -16073.904 -16139.269 -16139.269 252.97068 252.97068 36184.786 36184.786 -1288.414 -1288.414 Loop time of 5.92342 on 1 procs for 1000 steps with 2000 atoms Performance: 14.586 ns/day, 1.645 hours/ns, 168.821 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6709 | 5.6709 | 5.6709 | 0.0 | 95.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038148 | 0.038148 | 0.038148 | 0.0 | 0.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20439 | 0.20439 | 0.20439 | 0.0 | 3.45 Other | | 0.009969 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116110 ave 116110 max 116110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116110 Ave neighs/atom = 58.055 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.810025384552, Press = -6.78926878534773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16073.904 -16073.904 -16139.269 -16139.269 252.97068 252.97068 36184.786 36184.786 -1288.414 -1288.414 17000 -16069.308 -16069.308 -16137.22 -16137.22 262.82529 262.82529 36146.511 36146.511 1452.4122 1452.4122 Loop time of 5.88425 on 1 procs for 1000 steps with 2000 atoms Performance: 14.683 ns/day, 1.635 hours/ns, 169.945 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6923 | 5.6923 | 5.6923 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038179 | 0.038179 | 0.038179 | 0.0 | 0.65 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14384 | 0.14384 | 0.14384 | 0.0 | 2.44 Other | | 0.009895 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116088 ave 116088 max 116088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116088 Ave neighs/atom = 58.044 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.989373768987, Press = -2.45442463339934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16069.308 -16069.308 -16137.22 -16137.22 262.82529 262.82529 36146.511 36146.511 1452.4122 1452.4122 18000 -16075.918 -16075.918 -16139.685 -16139.685 246.78318 246.78318 36172.397 36172.397 -349.24526 -349.24526 Loop time of 5.84529 on 1 procs for 1000 steps with 2000 atoms Performance: 14.781 ns/day, 1.624 hours/ns, 171.078 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6339 | 5.6339 | 5.6339 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057854 | 0.057854 | 0.057854 | 0.0 | 0.99 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14388 | 0.14388 | 0.14388 | 0.0 | 2.46 Other | | 0.00961 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116150 ave 116150 max 116150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116150 Ave neighs/atom = 58.075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.069342625287, Press = -2.12159205194707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16075.918 -16075.918 -16139.685 -16139.685 246.78318 246.78318 36172.397 36172.397 -349.24526 -349.24526 19000 -16073.023 -16073.023 -16137.547 -16137.547 249.71603 249.71603 36161.816 36161.816 528.92208 528.92208 Loop time of 5.97126 on 1 procs for 1000 steps with 2000 atoms Performance: 14.469 ns/day, 1.659 hours/ns, 167.469 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6785 | 5.6785 | 5.6785 | 0.0 | 95.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078393 | 0.078393 | 0.078393 | 0.0 | 1.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20436 | 0.20436 | 0.20436 | 0.0 | 3.42 Other | | 0.00994 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116120 ave 116120 max 116120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116120 Ave neighs/atom = 58.06 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.007767417191, Press = -3.96009662070422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16073.023 -16073.023 -16137.547 -16137.547 249.71603 249.71603 36161.816 36161.816 528.92208 528.92208 20000 -16072.236 -16072.236 -16137.844 -16137.844 253.91236 253.91236 36157.253 36157.253 739.20962 739.20962 Loop time of 5.82743 on 1 procs for 1000 steps with 2000 atoms Performance: 14.826 ns/day, 1.619 hours/ns, 171.602 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6161 | 5.6161 | 5.6161 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017973 | 0.017973 | 0.017973 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16368 | 0.16368 | 0.16368 | 0.0 | 2.81 Other | | 0.02969 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116122 ave 116122 max 116122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116122 Ave neighs/atom = 58.061 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.883013659112, Press = 1.82963464091794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16072.236 -16072.236 -16137.844 -16137.844 253.91236 253.91236 36157.253 36157.253 739.20962 739.20962 21000 -16073.831 -16073.831 -16138.933 -16138.933 251.95005 251.95005 36200.726 36200.726 -2448.3964 -2448.3964 Loop time of 5.87401 on 1 procs for 1000 steps with 2000 atoms Performance: 14.709 ns/day, 1.632 hours/ns, 170.242 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6822 | 5.6822 | 5.6822 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018 | 0.018 | 0.018 | 0.0 | 0.31 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16409 | 0.16409 | 0.16409 | 0.0 | 2.79 Other | | 0.009663 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116128 ave 116128 max 116128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116128 Ave neighs/atom = 58.064 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.034559859816, Press = -2.6078992851632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16073.831 -16073.831 -16138.933 -16138.933 251.95005 251.95005 36200.726 36200.726 -2448.3964 -2448.3964 22000 -16072.377 -16072.377 -16137.755 -16137.755 253.01644 253.01644 36141.922 36141.922 1900.0361 1900.0361 Loop time of 5.88229 on 1 procs for 1000 steps with 2000 atoms Performance: 14.688 ns/day, 1.634 hours/ns, 170.002 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6716 | 5.6716 | 5.6716 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058193 | 0.058193 | 0.058193 | 0.0 | 0.99 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12279 | 0.12279 | 0.12279 | 0.0 | 2.09 Other | | 0.02972 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116112 ave 116112 max 116112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116112 Ave neighs/atom = 58.056 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.110416175485, Press = -1.69374506041199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16072.377 -16072.377 -16137.755 -16137.755 253.01644 253.01644 36141.922 36141.922 1900.0361 1900.0361 23000 -16075.722 -16075.722 -16140.188 -16140.188 249.48881 249.48881 36178.858 36178.858 -860.25378 -860.25378 Loop time of 5.88276 on 1 procs for 1000 steps with 2000 atoms Performance: 14.687 ns/day, 1.634 hours/ns, 169.988 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7316 | 5.7316 | 5.7316 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018054 | 0.018054 | 0.018054 | 0.0 | 0.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12342 | 0.12342 | 0.12342 | 0.0 | 2.10 Other | | 0.009678 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116140 ave 116140 max 116140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116140 Ave neighs/atom = 58.07 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.086732677772, Press = -2.67855946508161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16075.722 -16075.722 -16140.188 -16140.188 249.48881 249.48881 36178.858 36178.858 -860.25378 -860.25378 24000 -16069.589 -16069.589 -16136.591 -16136.591 259.30358 259.30358 36180.421 36180.421 -892.67226 -892.67226 Loop time of 5.317 on 1 procs for 1000 steps with 2000 atoms Performance: 16.250 ns/day, 1.477 hours/ns, 188.076 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.145 | 5.145 | 5.145 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018019 | 0.018019 | 0.018019 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14417 | 0.14417 | 0.14417 | 0.0 | 2.71 Other | | 0.00976 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116120 ave 116120 max 116120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116120 Ave neighs/atom = 58.06 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.178681645825, Press = -3.0747787293479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16069.589 -16069.589 -16136.591 -16136.591 259.30358 259.30358 36180.421 36180.421 -892.67226 -892.67226 25000 -16073.342 -16073.342 -16138.567 -16138.567 252.42881 252.42881 36148.999 36148.999 1341.4537 1341.4537 Loop time of 5.86528 on 1 procs for 1000 steps with 2000 atoms Performance: 14.731 ns/day, 1.629 hours/ns, 170.495 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6338 | 5.6338 | 5.6338 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037953 | 0.037953 | 0.037953 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1837 | 0.1837 | 0.1837 | 0.0 | 3.13 Other | | 0.009787 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116118 ave 116118 max 116118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116118 Ave neighs/atom = 58.059 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.185761698241, Press = -1.31466727282806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16073.342 -16073.342 -16138.567 -16138.567 252.42881 252.42881 36148.999 36148.999 1341.4537 1341.4537 26000 -16073.399 -16073.399 -16139.548 -16139.548 256.00263 256.00263 36164.85 36164.85 278.1027 278.1027 Loop time of 5.87425 on 1 procs for 1000 steps with 2000 atoms Performance: 14.708 ns/day, 1.632 hours/ns, 170.235 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6826 | 5.6826 | 5.6826 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037915 | 0.037915 | 0.037915 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14393 | 0.14393 | 0.14393 | 0.0 | 2.45 Other | | 0.009761 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116138 ave 116138 max 116138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116138 Ave neighs/atom = 58.069 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.213832623489, Press = -1.90774027161754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16073.399 -16073.399 -16139.548 -16139.548 256.00263 256.00263 36164.85 36164.85 278.1027 278.1027 27000 -16075.188 -16075.188 -16139.118 -16139.118 247.41627 247.41627 36148.016 36148.016 1915.101 1915.101 Loop time of 5.58539 on 1 procs for 1000 steps with 2000 atoms Performance: 15.469 ns/day, 1.551 hours/ns, 179.039 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2923 | 5.2923 | 5.2923 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038072 | 0.038072 | 0.038072 | 0.0 | 0.68 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.2453 | 0.2453 | 0.2453 | 0.0 | 4.39 Other | | 0.009708 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116118 ave 116118 max 116118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116118 Ave neighs/atom = 58.059 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.111401537069, Press = -1.68027684332371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16075.188 -16075.188 -16139.118 -16139.118 247.41627 247.41627 36148.016 36148.016 1915.101 1915.101 28000 -16074.175 -16074.175 -16138.59 -16138.59 249.29375 249.29375 36133.613 36133.613 2598.5234 2598.5234 Loop time of 4.61214 on 1 procs for 1000 steps with 2000 atoms Performance: 18.733 ns/day, 1.281 hours/ns, 216.819 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.408 | 4.408 | 4.408 | 0.0 | 95.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10812 | 0.10812 | 0.10812 | 0.0 | 2.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.086231 | 0.086231 | 0.086231 | 0.0 | 1.87 Other | | 0.009782 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116108 ave 116108 max 116108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116108 Ave neighs/atom = 58.054 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.174010533351, Press = 2.32617935363709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16074.175 -16074.175 -16138.59 -16138.59 249.29375 249.29375 36133.613 36133.613 2598.5234 2598.5234 29000 -16069.186 -16069.186 -16137.435 -16137.435 264.13337 264.13337 36213.009 36213.009 -3155.6299 -3155.6299 Loop time of 4.99182 on 1 procs for 1000 steps with 2000 atoms Performance: 17.308 ns/day, 1.387 hours/ns, 200.328 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7798 | 4.7798 | 4.7798 | 0.0 | 95.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017983 | 0.017983 | 0.017983 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18421 | 0.18421 | 0.18421 | 0.0 | 3.69 Other | | 0.009808 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116144 ave 116144 max 116144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116144 Ave neighs/atom = 58.072 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.244969314899, Press = -1.99920181361548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16069.186 -16069.186 -16137.435 -16137.435 264.13337 264.13337 36213.009 36213.009 -3155.6299 -3155.6299 30000 -16074.895 -16074.895 -16138.303 -16138.303 245.39587 245.39587 36141.501 36141.501 1841.9796 1841.9796 Loop time of 5.30117 on 1 procs for 1000 steps with 2000 atoms Performance: 16.298 ns/day, 1.473 hours/ns, 188.638 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1199 | 5.1199 | 5.1199 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01778 | 0.01778 | 0.01778 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13367 | 0.13367 | 0.13367 | 0.0 | 2.52 Other | | 0.02974 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116100 ave 116100 max 116100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116100 Ave neighs/atom = 58.05 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.281279029401, Press = -1.5255495671916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16074.895 -16074.895 -16138.303 -16138.303 245.39587 245.39587 36141.501 36141.501 1841.9796 1841.9796 31000 -16070.579 -16070.579 -16137.619 -16137.619 259.45055 259.45055 36182.261 36182.261 -1583.7964 -1583.7964 Loop time of 5.89115 on 1 procs for 1000 steps with 2000 atoms Performance: 14.666 ns/day, 1.636 hours/ns, 169.746 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6795 | 5.6795 | 5.6795 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017968 | 0.017968 | 0.017968 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16396 | 0.16396 | 0.16396 | 0.0 | 2.78 Other | | 0.02971 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116138 ave 116138 max 116138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116138 Ave neighs/atom = 58.069 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.265840186953, Press = -1.73446123968658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16070.579 -16070.579 -16137.619 -16137.619 259.45055 259.45055 36182.261 36182.261 -1583.7964 -1583.7964 32000 -16071.313 -16071.313 -16137.99 -16137.99 258.04683 258.04683 36183.281 36183.281 -1346.8915 -1346.8915 Loop time of 5.83563 on 1 procs for 1000 steps with 2000 atoms Performance: 14.806 ns/day, 1.621 hours/ns, 171.361 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5202 | 5.5202 | 5.5202 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037827 | 0.037827 | 0.037827 | 0.0 | 0.65 Output | 0.024259 | 0.024259 | 0.024259 | 0.0 | 0.42 Modify | 0.22374 | 0.22374 | 0.22374 | 0.0 | 3.83 Other | | 0.02956 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116130 ave 116130 max 116130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116130 Ave neighs/atom = 58.065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.288854071319, Press = -1.13642264691398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16071.313 -16071.313 -16137.99 -16137.99 258.04683 258.04683 36183.281 36183.281 -1346.8915 -1346.8915 33000 -16074.815 -16074.815 -16139.329 -16139.329 249.67243 249.67243 36151.378 36151.378 1234.3329 1234.3329 Loop time of 4.20856 on 1 procs for 1000 steps with 2000 atoms Performance: 20.530 ns/day, 1.169 hours/ns, 237.611 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0977 | 4.0977 | 4.0977 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01755 | 0.01755 | 0.01755 | 0.0 | 0.42 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.083747 | 0.083747 | 0.083747 | 0.0 | 1.99 Other | | 0.009589 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116114 ave 116114 max 116114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116114 Ave neighs/atom = 58.057 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.30442448937, Press = 1.24991325883272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16074.815 -16074.815 -16139.329 -16139.329 249.67243 249.67243 36151.378 36151.378 1234.3329 1234.3329 34000 -16075.622 -16075.622 -16139.938 -16139.938 248.90828 248.90828 36184.953 36184.953 -1161.2005 -1161.2005 Loop time of 5.08151 on 1 procs for 1000 steps with 2000 atoms Performance: 17.003 ns/day, 1.412 hours/ns, 196.792 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9091 | 4.9091 | 4.9091 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018011 | 0.018011 | 0.018011 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14462 | 0.14462 | 0.14462 | 0.0 | 2.85 Other | | 0.009747 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116144 ave 116144 max 116144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116144 Ave neighs/atom = 58.072 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.270420003131, Press = -1.46979507602111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16075.622 -16075.622 -16139.938 -16139.938 248.90828 248.90828 36184.953 36184.953 -1161.2005 -1161.2005 35000 -16071.643 -16071.643 -16139.748 -16139.748 263.57644 263.57644 36193.529 36193.529 -1709.6239 -1709.6239 Loop time of 4.91739 on 1 procs for 1000 steps with 2000 atoms Performance: 17.570 ns/day, 1.366 hours/ns, 203.360 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6653 | 4.6653 | 4.6653 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03798 | 0.03798 | 0.03798 | 0.0 | 0.77 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.18443 | 0.18443 | 0.18443 | 0.0 | 3.75 Other | | 0.02965 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116116 ave 116116 max 116116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116116 Ave neighs/atom = 58.058 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.243737224195, Press = -2.16607337903048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16071.643 -16071.643 -16139.748 -16139.748 263.57644 263.57644 36193.529 36193.529 -1709.6239 -1709.6239 36000 -16073.825 -16073.825 -16139.492 -16139.492 254.13713 254.13713 36140.546 36140.546 2461.2726 2461.2726 Loop time of 5.25991 on 1 procs for 1000 steps with 2000 atoms Performance: 16.426 ns/day, 1.461 hours/ns, 190.117 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0882 | 5.0882 | 5.0882 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038048 | 0.038048 | 0.038048 | 0.0 | 0.72 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12377 | 0.12377 | 0.12377 | 0.0 | 2.35 Other | | 0.0099 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116088 ave 116088 max 116088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116088 Ave neighs/atom = 58.044 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.273604283671, Press = 0.281544587518377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16073.825 -16073.825 -16139.492 -16139.492 254.13713 254.13713 36140.546 36140.546 2461.2726 2461.2726 37000 -16071.432 -16071.432 -16137.849 -16137.849 257.0424 257.0424 36179.768 36179.768 -932.35891 -932.35891 Loop time of 5.13566 on 1 procs for 1000 steps with 2000 atoms Performance: 16.824 ns/day, 1.427 hours/ns, 194.717 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8839 | 4.8839 | 4.8839 | 0.0 | 95.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017789 | 0.017789 | 0.017789 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22427 | 0.22427 | 0.22427 | 0.0 | 4.37 Other | | 0.009727 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116118 ave 116118 max 116118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116118 Ave neighs/atom = 58.059 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.332254067697, Press = -0.678494859887947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16071.432 -16071.432 -16137.849 -16137.849 257.0424 257.0424 36179.768 36179.768 -932.35891 -932.35891 38000 -16074.216 -16074.216 -16139.66 -16139.66 253.27499 253.27499 36157.249 36157.249 1004.8962 1004.8962 Loop time of 5.30161 on 1 procs for 1000 steps with 2000 atoms Performance: 16.297 ns/day, 1.473 hours/ns, 188.622 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1098 | 5.1098 | 5.1098 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05786 | 0.05786 | 0.05786 | 0.0 | 1.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12418 | 0.12418 | 0.12418 | 0.0 | 2.34 Other | | 0.009737 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116118 ave 116118 max 116118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116118 Ave neighs/atom = 58.059 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.352496994748, Press = -0.970879763952163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16074.216 -16074.216 -16139.66 -16139.66 253.27499 253.27499 36157.249 36157.249 1004.8962 1004.8962 39000 -16073.275 -16073.275 -16137.684 -16137.684 249.27167 249.27167 36166.06 36166.06 -84.839333 -84.839333 Loop time of 5.87207 on 1 procs for 1000 steps with 2000 atoms Performance: 14.714 ns/day, 1.631 hours/ns, 170.298 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6604 | 5.6604 | 5.6604 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037928 | 0.037928 | 0.037928 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16415 | 0.16415 | 0.16415 | 0.0 | 2.80 Other | | 0.009551 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116140 ave 116140 max 116140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116140 Ave neighs/atom = 58.07 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.333032412514, Press = -0.801966163999481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16073.275 -16073.275 -16137.684 -16137.684 249.27167 249.27167 36166.06 36166.06 -84.839333 -84.839333 40000 -16073.206 -16073.206 -16137.539 -16137.539 248.97441 248.97441 36134.345 36134.345 2187.1202 2187.1202 Loop time of 4.69397 on 1 procs for 1000 steps with 2000 atoms Performance: 18.407 ns/day, 1.304 hours/ns, 213.039 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5022 | 4.5022 | 4.5022 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057956 | 0.057956 | 0.057956 | 0.0 | 1.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.10401 | 0.10401 | 0.10401 | 0.0 | 2.22 Other | | 0.02976 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116126 ave 116126 max 116126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116126 Ave neighs/atom = 58.063 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.336295934423, Press = -0.496257417445153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16073.206 -16073.206 -16137.539 -16137.539 248.97441 248.97441 36134.345 36134.345 2187.1202 2187.1202 41000 -16074.101 -16074.101 -16138.869 -16138.869 250.66111 250.66111 36181.683 36181.683 -1045.6086 -1045.6086 Loop time of 5.91389 on 1 procs for 1000 steps with 2000 atoms Performance: 14.610 ns/day, 1.643 hours/ns, 169.093 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7021 | 5.7021 | 5.7021 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037915 | 0.037915 | 0.037915 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16408 | 0.16408 | 0.16408 | 0.0 | 2.77 Other | | 0.009759 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116144 ave 116144 max 116144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116144 Ave neighs/atom = 58.072 Neighbor list builds = 0 Dangerous builds = 0 if "${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" 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 36168.0487283333 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0