# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.3040000274777412*${_u_distance} variable latticeconst_converted equal 3.3040000274777412*1 lattice bcc ${latticeconst_converted} lattice bcc 3.30400002747774 Lattice spacing in x,y,z = 3.304 3.304 3.304 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.04 33.04 33.04) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000432014 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_RaveloGermannGuerrero_2013Ta2_Ta__MO_330376344314_000 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 36067.8393638753 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36067.8393638753/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36067.8393638753/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36067.8393638753/(1*1*${_u_distance}) variable V0_metal equal 36067.8393638753/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36067.8393638753*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36067.8393638753 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.58191 ghost atom cutoff = 7.58191 binsize = 3.79095, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.58191 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16113.917 -16113.917 -16200 -16200 333.15 333.15 36067.839 36067.839 2549.2253 2549.2253 1000 -16025.814 -16025.814 -16113.534 -16113.534 339.48254 339.48254 36318.563 36318.563 -4366.062 -4366.062 Loop time of 9.18122 on 1 procs for 1000 steps with 2000 atoms Performance: 9.411 ns/day, 2.550 hours/ns, 108.918 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 | 8.8205 | 8.8205 | 8.8205 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06442 | 0.06442 | 0.06442 | 0.0 | 0.70 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.28533 | 0.28533 | 0.28533 | 0.0 | 3.11 Other | | 0.01092 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16025.814 -16025.814 -16113.534 -16113.534 339.48254 339.48254 36318.563 36318.563 -4366.062 -4366.062 2000 -16025.306 -16025.306 -16115.398 -16115.398 348.66452 348.66452 36207.606 36207.606 1629.217 1629.217 Loop time of 9.3294 on 1 procs for 1000 steps with 2000 atoms Performance: 9.261 ns/day, 2.591 hours/ns, 107.188 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1084 | 9.1084 | 9.1084 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024285 | 0.024285 | 0.024285 | 0.0 | 0.26 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.18591 | 0.18591 | 0.18591 | 0.0 | 1.99 Other | | 0.01081 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221972 ave 221972 max 221972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221972 Ave neighs/atom = 110.986 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16025.306 -16025.306 -16115.398 -16115.398 348.66452 348.66452 36207.606 36207.606 1629.217 1629.217 3000 -16026.935 -16026.935 -16118.245 -16118.245 353.38041 353.38041 36246.865 36246.865 -366.50478 -366.50478 Loop time of 9.04999 on 1 procs for 1000 steps with 2000 atoms Performance: 9.547 ns/day, 2.514 hours/ns, 110.497 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8287 | 8.8287 | 8.8287 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084329 | 0.084329 | 0.084329 | 0.0 | 0.93 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12545 | 0.12545 | 0.12545 | 0.0 | 1.39 Other | | 0.0115 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222644 ave 222644 max 222644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222644 Ave neighs/atom = 111.322 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16026.935 -16026.935 -16118.245 -16118.245 353.38041 353.38041 36246.865 36246.865 -366.50478 -366.50478 4000 -16023.015 -16023.015 -16114.578 -16114.578 354.35814 354.35814 36271.542 36271.542 -1498.4092 -1498.4092 Loop time of 8.46389 on 1 procs for 1000 steps with 2000 atoms Performance: 10.208 ns/day, 2.351 hours/ns, 118.149 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3236 | 8.3236 | 8.3236 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044368 | 0.044368 | 0.044368 | 0.0 | 0.52 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.085055 | 0.085055 | 0.085055 | 0.0 | 1.00 Other | | 0.01083 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222646 ave 222646 max 222646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222646 Ave neighs/atom = 111.323 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16023.015 -16023.015 -16114.578 -16114.578 354.35814 354.35814 36271.542 36271.542 -1498.4092 -1498.4092 5000 -16029.201 -16029.201 -16107.761 -16107.761 304.03572 304.03572 36162.832 36162.832 3734.5669 3734.5669 Loop time of 8.15399 on 1 procs for 1000 steps with 2000 atoms Performance: 10.596 ns/day, 2.265 hours/ns, 122.639 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8952 | 7.8952 | 7.8952 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10251 | 0.10251 | 0.10251 | 0.0 | 1.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10524 | 0.10524 | 0.10524 | 0.0 | 1.29 Other | | 0.05102 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222452 ave 222452 max 222452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222452 Ave neighs/atom = 111.226 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.259351822086, Press = -45.0410621739968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16029.201 -16029.201 -16107.761 -16107.761 304.03572 304.03572 36162.832 36162.832 3734.5669 3734.5669 6000 -16026.774 -16026.774 -16116.954 -16116.954 349.00866 349.00866 36249.616 36249.616 -453.19369 -453.19369 Loop time of 9.49566 on 1 procs for 1000 steps with 2000 atoms Performance: 9.099 ns/day, 2.638 hours/ns, 105.311 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2711 | 9.2711 | 9.2711 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044697 | 0.044697 | 0.044697 | 0.0 | 0.47 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16893 | 0.16893 | 0.16893 | 0.0 | 1.78 Other | | 0.0109 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222246 ave 222246 max 222246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222246 Ave neighs/atom = 111.123 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.11778717074, Press = -72.935459680078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16026.774 -16026.774 -16116.954 -16116.954 349.00866 349.00866 36249.616 36249.616 -453.19369 -453.19369 7000 -16028.007 -16028.007 -16115.098 -16115.098 337.05216 337.05216 36241.9 36241.9 -154.64799 -154.64799 Loop time of 7.29019 on 1 procs for 1000 steps with 2000 atoms Performance: 11.852 ns/day, 2.025 hours/ns, 137.171 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1147 | 7.1147 | 7.1147 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024716 | 0.024716 | 0.024716 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10991 | 0.10991 | 0.10991 | 0.0 | 1.51 Other | | 0.04087 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222550 ave 222550 max 222550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222550 Ave neighs/atom = 111.275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.2560924451, Press = -2.03004182178858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16028.007 -16028.007 -16115.098 -16115.098 337.05216 337.05216 36241.9 36241.9 -154.64799 -154.64799 8000 -16030.896 -16030.896 -16112.46 -16112.46 315.66109 315.66109 36247.753 36247.753 -503.25497 -503.25497 Loop time of 8.44784 on 1 procs for 1000 steps with 2000 atoms Performance: 10.227 ns/day, 2.347 hours/ns, 118.374 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1851 | 8.1851 | 8.1851 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064512 | 0.064512 | 0.064512 | 0.0 | 0.76 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18742 | 0.18742 | 0.18742 | 0.0 | 2.22 Other | | 0.01079 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222508 ave 222508 max 222508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222508 Ave neighs/atom = 111.254 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.376418031509, Press = -14.5002885470828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16030.896 -16030.896 -16112.46 -16112.46 315.66109 315.66109 36247.753 36247.753 -503.25497 -503.25497 9000 -16025.944 -16025.944 -16112.899 -16112.899 336.52609 336.52609 36220.72 36220.72 1119.5001 1119.5001 Loop time of 8.86545 on 1 procs for 1000 steps with 2000 atoms Performance: 9.746 ns/day, 2.463 hours/ns, 112.797 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6614 | 8.6614 | 8.6614 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06452 | 0.06452 | 0.06452 | 0.0 | 0.73 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12852 | 0.12852 | 0.12852 | 0.0 | 1.45 Other | | 0.01098 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222208 ave 222208 max 222208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222208 Ave neighs/atom = 111.104 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.320982743069, Press = -14.3639304477897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16025.944 -16025.944 -16112.899 -16112.899 336.52609 336.52609 36220.72 36220.72 1119.5001 1119.5001 10000 -16028.077 -16028.077 -16109.993 -16109.993 317.02073 317.02073 36252.314 36252.314 -813.06412 -813.06412 Loop time of 8.51577 on 1 procs for 1000 steps with 2000 atoms Performance: 10.146 ns/day, 2.365 hours/ns, 117.429 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2322 | 8.2322 | 8.2322 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024655 | 0.024655 | 0.024655 | 0.0 | 0.29 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.24805 | 0.24805 | 0.24805 | 0.0 | 2.91 Other | | 0.01078 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222532 ave 222532 max 222532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222532 Ave neighs/atom = 111.266 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.537307497738, Press = -14.5522808993667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16028.077 -16028.077 -16109.993 -16109.993 317.02073 317.02073 36252.314 36252.314 -813.06412 -813.06412 11000 -16025.626 -16025.626 -16115.073 -16115.073 346.17245 346.17245 36225.06 36225.06 594.87758 594.87758 Loop time of 9.35607 on 1 procs for 1000 steps with 2000 atoms Performance: 9.235 ns/day, 2.599 hours/ns, 106.883 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0826 | 9.0826 | 9.0826 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024212 | 0.024212 | 0.024212 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23852 | 0.23852 | 0.23852 | 0.0 | 2.55 Other | | 0.01076 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222152 ave 222152 max 222152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222152 Ave neighs/atom = 111.076 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.560508729402, Press = -15.2995736105343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16025.626 -16025.626 -16115.073 -16115.073 346.17245 346.17245 36225.06 36225.06 594.87758 594.87758 12000 -16030.311 -16030.311 -16114.636 -16114.636 326.34442 326.34442 36226.518 36226.518 353.79439 353.79439 Loop time of 8.64531 on 1 procs for 1000 steps with 2000 atoms Performance: 9.994 ns/day, 2.401 hours/ns, 115.670 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3817 | 8.3817 | 8.3817 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024524 | 0.024524 | 0.024524 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22809 | 0.22809 | 0.22809 | 0.0 | 2.64 Other | | 0.01099 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222342 ave 222342 max 222342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222342 Ave neighs/atom = 111.171 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.361925615196, Press = -6.53454482769637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16030.311 -16030.311 -16114.636 -16114.636 326.34442 326.34442 36226.518 36226.518 353.79439 353.79439 13000 -16029.108 -16029.108 -16116.005 -16116.005 336.29923 336.29923 36238.388 36238.388 -163.18799 -163.18799 Loop time of 9.02264 on 1 procs for 1000 steps with 2000 atoms Performance: 9.576 ns/day, 2.506 hours/ns, 110.832 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.74 | 8.74 | 8.74 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064315 | 0.064315 | 0.064315 | 0.0 | 0.71 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20749 | 0.20749 | 0.20749 | 0.0 | 2.30 Other | | 0.01082 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222374 ave 222374 max 222374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222374 Ave neighs/atom = 111.187 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.214725322661, Press = -9.42079749933587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16029.108 -16029.108 -16116.005 -16116.005 336.29923 336.29923 36238.388 36238.388 -163.18799 -163.18799 14000 -16030.019 -16030.019 -16112.633 -16112.633 319.72589 319.72589 36224.018 36224.018 487.60276 487.60276 Loop time of 7.29786 on 1 procs for 1000 steps with 2000 atoms Performance: 11.839 ns/day, 2.027 hours/ns, 137.027 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0928 | 7.0928 | 7.0928 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06419 | 0.06419 | 0.06419 | 0.0 | 0.88 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10997 | 0.10997 | 0.10997 | 0.0 | 1.51 Other | | 0.03085 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222502 ave 222502 max 222502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222502 Ave neighs/atom = 111.251 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.331614148197, Press = -4.47306047685965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16030.019 -16030.019 -16112.633 -16112.633 319.72589 319.72589 36224.018 36224.018 487.60276 487.60276 15000 -16026.671 -16026.671 -16114.944 -16114.944 341.62766 341.62766 36225.707 36225.707 850.37484 850.37484 Loop time of 9.10815 on 1 procs for 1000 steps with 2000 atoms Performance: 9.486 ns/day, 2.530 hours/ns, 109.792 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8327 | 8.8327 | 8.8327 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05442 | 0.05442 | 0.05442 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19005 | 0.19005 | 0.19005 | 0.0 | 2.09 Other | | 0.03095 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222204 ave 222204 max 222204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222204 Ave neighs/atom = 111.102 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.541006099786, Press = -11.3053409398999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16026.671 -16026.671 -16114.944 -16114.944 341.62766 341.62766 36225.707 36225.707 850.37484 850.37484 16000 -16025.509 -16025.509 -16112.321 -16112.321 335.97185 335.97185 36264.756 36264.756 -1458.255 -1458.255 Loop time of 9.4737 on 1 procs for 1000 steps with 2000 atoms Performance: 9.120 ns/day, 2.632 hours/ns, 105.555 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1898 | 9.1898 | 9.1898 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024669 | 0.024669 | 0.024669 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20816 | 0.20816 | 0.20816 | 0.0 | 2.20 Other | | 0.051 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222516 ave 222516 max 222516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222516 Ave neighs/atom = 111.258 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.986133169791, Press = -4.10697747255547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16025.509 -16025.509 -16112.321 -16112.321 335.97185 335.97185 36264.756 36264.756 -1458.255 -1458.255 17000 -16031.897 -16031.897 -16114.326 -16114.326 319.00831 319.00831 36207.196 36207.196 1438.7218 1438.7218 Loop time of 7.25615 on 1 procs for 1000 steps with 2000 atoms Performance: 11.907 ns/day, 2.016 hours/ns, 137.814 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9732 | 6.9732 | 6.9732 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064189 | 0.064189 | 0.064189 | 0.0 | 0.88 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16802 | 0.16802 | 0.16802 | 0.0 | 2.32 Other | | 0.05071 | | | 0.70 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222124 ave 222124 max 222124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222124 Ave neighs/atom = 111.062 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.955978861883, Press = -2.7369466742191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16031.897 -16031.897 -16114.326 -16114.326 319.00831 319.00831 36207.196 36207.196 1438.7218 1438.7218 18000 -16030.598 -16030.598 -16113.995 -16113.995 322.75534 322.75534 36201.506 36201.506 1709.1881 1709.1881 Loop time of 8.34427 on 1 procs for 1000 steps with 2000 atoms Performance: 10.354 ns/day, 2.318 hours/ns, 119.843 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.182 | 8.182 | 8.182 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044136 | 0.044136 | 0.044136 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10742 | 0.10742 | 0.10742 | 0.0 | 1.29 Other | | 0.01071 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222336 ave 222336 max 222336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222336 Ave neighs/atom = 111.168 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.941203781338, Press = -12.1688845514423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16030.598 -16030.598 -16113.995 -16113.995 322.75534 322.75534 36201.506 36201.506 1709.1881 1709.1881 19000 -16028.114 -16028.114 -16111.889 -16111.889 324.21591 324.21591 36262.631 36262.631 -1285.2411 -1285.2411 Loop time of 9.03505 on 1 procs for 1000 steps with 2000 atoms Performance: 9.563 ns/day, 2.510 hours/ns, 110.680 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7522 | 8.7522 | 8.7522 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024231 | 0.024231 | 0.024231 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2477 | 0.2477 | 0.2477 | 0.0 | 2.74 Other | | 0.01094 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222326 ave 222326 max 222326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222326 Ave neighs/atom = 111.163 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.775830921961, Press = -3.44796421553438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16028.114 -16028.114 -16111.889 -16111.889 324.21591 324.21591 36262.631 36262.631 -1285.2411 -1285.2411 20000 -16031.174 -16031.174 -16112.516 -16112.516 314.80197 314.80197 36244.837 36244.837 -542.148 -542.148 Loop time of 7.81819 on 1 procs for 1000 steps with 2000 atoms Performance: 11.051 ns/day, 2.172 hours/ns, 127.907 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6344 | 7.6344 | 7.6344 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04427 | 0.04427 | 0.04427 | 0.0 | 0.57 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12863 | 0.12863 | 0.12863 | 0.0 | 1.65 Other | | 0.01089 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222150 ave 222150 max 222150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222150 Ave neighs/atom = 111.075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.904552806717, Press = -4.63734304300736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16031.174 -16031.174 -16112.516 -16112.516 314.80197 314.80197 36244.837 36244.837 -542.148 -542.148 21000 -16028.449 -16028.449 -16110.935 -16110.935 319.23154 319.23154 36235.152 36235.152 224.42147 224.42147 Loop time of 7.1796 on 1 procs for 1000 steps with 2000 atoms Performance: 12.034 ns/day, 1.994 hours/ns, 139.283 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9652 | 6.9652 | 6.9652 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024459 | 0.024459 | 0.024459 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15898 | 0.15898 | 0.15898 | 0.0 | 2.21 Other | | 0.03094 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222120 ave 222120 max 222120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222120 Ave neighs/atom = 111.06 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.982662386429, Press = -2.85297927628593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16028.449 -16028.449 -16110.935 -16110.935 319.23154 319.23154 36235.152 36235.152 224.42147 224.42147 22000 -16029.011 -16029.011 -16116.495 -16116.495 338.57158 338.57158 36200.206 36200.206 1812.5036 1812.5036 Loop time of 8.03605 on 1 procs for 1000 steps with 2000 atoms Performance: 10.752 ns/day, 2.232 hours/ns, 124.439 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8125 | 7.8125 | 7.8125 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024211 | 0.024211 | 0.024211 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18848 | 0.18848 | 0.18848 | 0.0 | 2.35 Other | | 0.01087 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222116 ave 222116 max 222116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222116 Ave neighs/atom = 111.058 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.874110873842, Press = -8.62391897416398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16029.011 -16029.011 -16116.495 -16116.495 338.57158 338.57158 36200.206 36200.206 1812.5036 1812.5036 23000 -16024.718 -16024.718 -16113.047 -16113.047 341.84417 341.84417 36271.835 36271.835 -1555.6153 -1555.6153 Loop time of 9.01369 on 1 procs for 1000 steps with 2000 atoms Performance: 9.585 ns/day, 2.504 hours/ns, 110.942 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8486 | 8.8486 | 8.8486 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024649 | 0.024649 | 0.024649 | 0.0 | 0.27 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12953 | 0.12953 | 0.12953 | 0.0 | 1.44 Other | | 0.01086 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222524 ave 222524 max 222524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222524 Ave neighs/atom = 111.262 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.785369561591, Press = -3.56470297656869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16024.718 -16024.718 -16113.047 -16113.047 341.84417 341.84417 36271.835 36271.835 -1555.6153 -1555.6153 24000 -16030.87 -16030.87 -16114.704 -16114.704 324.44539 324.44539 36220.211 36220.211 872.59774 872.59774 Loop time of 8.23262 on 1 procs for 1000 steps with 2000 atoms Performance: 10.495 ns/day, 2.287 hours/ns, 121.468 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9394 | 7.9394 | 7.9394 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04456 | 0.04456 | 0.04456 | 0.0 | 0.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21791 | 0.21791 | 0.21791 | 0.0 | 2.65 Other | | 0.03076 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222200 ave 222200 max 222200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222200 Ave neighs/atom = 111.1 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.809938638185, Press = -3.06019450209608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16030.87 -16030.87 -16114.704 -16114.704 324.44539 324.44539 36220.211 36220.211 872.59774 872.59774 25000 -16025.37 -16025.37 -16112.47 -16112.47 337.08705 337.08705 36242.424 36242.424 16.67541 16.67541 Loop time of 7.7485 on 1 procs for 1000 steps with 2000 atoms Performance: 11.151 ns/day, 2.152 hours/ns, 129.057 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5447 | 7.5447 | 7.5447 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024124 | 0.024124 | 0.024124 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16879 | 0.16879 | 0.16879 | 0.0 | 2.18 Other | | 0.01081 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222398 ave 222398 max 222398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222398 Ave neighs/atom = 111.199 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.785588168334, Press = -4.57524232088403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16025.37 -16025.37 -16112.47 -16112.47 337.08705 337.08705 36242.424 36242.424 16.67541 16.67541 26000 -16027.325 -16027.325 -16112.916 -16112.916 331.24339 331.24339 36259.753 36259.753 -1101.0102 -1101.0102 Loop time of 8.81194 on 1 procs for 1000 steps with 2000 atoms Performance: 9.805 ns/day, 2.448 hours/ns, 113.482 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6478 | 8.6478 | 8.6478 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044377 | 0.044377 | 0.044377 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10887 | 0.10887 | 0.10887 | 0.0 | 1.24 Other | | 0.01092 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222298 ave 222298 max 222298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222298 Ave neighs/atom = 111.149 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.821999326246, Press = -2.01533053847481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16027.325 -16027.325 -16112.916 -16112.916 331.24339 331.24339 36259.753 36259.753 -1101.0102 -1101.0102 27000 -16027.741 -16027.741 -16113.799 -16113.799 333.0524 333.0524 36171.649 36171.649 3539.3383 3539.3383 Loop time of 7.39986 on 1 procs for 1000 steps with 2000 atoms Performance: 11.676 ns/day, 2.056 hours/ns, 135.138 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2139 | 7.2139 | 7.2139 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044368 | 0.044368 | 0.044368 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13076 | 0.13076 | 0.13076 | 0.0 | 1.77 Other | | 0.01076 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222266 ave 222266 max 222266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222266 Ave neighs/atom = 111.133 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.863336359767, Press = -4.39037937370883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16027.741 -16027.741 -16113.799 -16113.799 333.0524 333.0524 36171.649 36171.649 3539.3383 3539.3383 28000 -16027.21 -16027.21 -16113.457 -16113.457 333.78583 333.78583 36260.559 36260.559 -1189.1063 -1189.1063 Loop time of 7.91493 on 1 procs for 1000 steps with 2000 atoms Performance: 10.916 ns/day, 2.199 hours/ns, 126.343 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7508 | 7.7508 | 7.7508 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024456 | 0.024456 | 0.024456 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12892 | 0.12892 | 0.12892 | 0.0 | 1.63 Other | | 0.01076 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222524 ave 222524 max 222524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222524 Ave neighs/atom = 111.262 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.87980589741, Press = -2.73065674301403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16027.21 -16027.21 -16113.457 -16113.457 333.78583 333.78583 36260.559 36260.559 -1189.1063 -1189.1063 29000 -16029.12 -16029.12 -16114.623 -16114.623 330.90471 330.90471 36215.502 36215.502 1195.8845 1195.8845 Loop time of 8.03156 on 1 procs for 1000 steps with 2000 atoms Performance: 10.758 ns/day, 2.231 hours/ns, 124.509 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8481 | 7.8481 | 7.8481 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044075 | 0.044075 | 0.044075 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12864 | 0.12864 | 0.12864 | 0.0 | 1.60 Other | | 0.01074 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222346 ave 222346 max 222346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222346 Ave neighs/atom = 111.173 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.781130138983, Press = -2.62985705467963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16029.12 -16029.12 -16114.623 -16114.623 330.90471 330.90471 36215.502 36215.502 1195.8845 1195.8845 30000 -16026.36 -16026.36 -16111.199 -16111.199 328.33776 328.33776 36280.226 36280.226 -2065.2251 -2065.2251 Loop time of 6.62709 on 1 procs for 1000 steps with 2000 atoms Performance: 13.037 ns/day, 1.841 hours/ns, 150.896 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4447 | 6.4447 | 6.4447 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043623 | 0.043623 | 0.043623 | 0.0 | 0.66 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12824 | 0.12824 | 0.12824 | 0.0 | 1.94 Other | | 0.01052 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222426 ave 222426 max 222426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222426 Ave neighs/atom = 111.213 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.803002689287, Press = -3.02605514814171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16026.36 -16026.36 -16111.199 -16111.199 328.33776 328.33776 36280.226 36280.226 -2065.2251 -2065.2251 31000 -16030.753 -16030.753 -16116.631 -16116.631 332.35809 332.35809 36224.657 36224.657 544.5386 544.5386 Loop time of 8.1499 on 1 procs for 1000 steps with 2000 atoms Performance: 10.601 ns/day, 2.264 hours/ns, 122.701 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9463 | 7.9463 | 7.9463 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044145 | 0.044145 | 0.044145 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14864 | 0.14864 | 0.14864 | 0.0 | 1.82 Other | | 0.01076 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222118 ave 222118 max 222118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222118 Ave neighs/atom = 111.059 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.679511717224, Press = -2.2554770350307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16030.753 -16030.753 -16116.631 -16116.631 332.35809 332.35809 36224.657 36224.657 544.5386 544.5386 32000 -16025.251 -16025.251 -16112.761 -16112.761 338.67321 338.67321 36278.028 36278.028 -1987.2095 -1987.2095 Loop time of 7.44754 on 1 procs for 1000 steps with 2000 atoms Performance: 11.601 ns/day, 2.069 hours/ns, 134.272 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2444 | 7.2444 | 7.2444 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06386 | 0.06386 | 0.06386 | 0.0 | 0.86 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10851 | 0.10851 | 0.10851 | 0.0 | 1.46 Other | | 0.03072 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222570 ave 222570 max 222570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222570 Ave neighs/atom = 111.285 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.717894217851, Press = -3.72702528918161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16025.251 -16025.251 -16112.761 -16112.761 338.67321 338.67321 36278.028 36278.028 -1987.2095 -1987.2095 33000 -16030.33 -16030.33 -16114.889 -16114.889 327.25144 327.25144 36238.388 36238.388 -196.37739 -196.37739 Loop time of 7.3193 on 1 procs for 1000 steps with 2000 atoms Performance: 11.804 ns/day, 2.033 hours/ns, 136.625 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1574 | 7.1574 | 7.1574 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043823 | 0.043823 | 0.043823 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10745 | 0.10745 | 0.10745 | 0.0 | 1.47 Other | | 0.01056 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222194 ave 222194 max 222194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222194 Ave neighs/atom = 111.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.72112757008, Press = -0.306779723027418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16030.33 -16030.33 -16114.889 -16114.889 327.25144 327.25144 36238.388 36238.388 -196.37739 -196.37739 34000 -16024.654 -16024.654 -16112.724 -16112.724 340.84107 340.84107 36223.849 36223.849 869.42366 869.42366 Loop time of 6.71361 on 1 procs for 1000 steps with 2000 atoms Performance: 12.869 ns/day, 1.865 hours/ns, 148.951 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5503 | 6.5503 | 6.5503 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043986 | 0.043986 | 0.043986 | 0.0 | 0.66 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.10861 | 0.10861 | 0.10861 | 0.0 | 1.62 Other | | 0.01071 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222398 ave 222398 max 222398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222398 Ave neighs/atom = 111.199 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.714766167994, Press = -3.45046436434379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16024.654 -16024.654 -16112.724 -16112.724 340.84107 340.84107 36223.849 36223.849 869.42366 869.42366 35000 -16028.417 -16028.417 -16112.96 -16112.96 327.19128 327.19128 36267.74 36267.74 -1806.7952 -1806.7952 Loop time of 6.94118 on 1 procs for 1000 steps with 2000 atoms Performance: 12.447 ns/day, 1.928 hours/ns, 144.068 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7773 | 6.7773 | 6.7773 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023995 | 0.023995 | 0.023995 | 0.0 | 0.35 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12845 | 0.12845 | 0.12845 | 0.0 | 1.85 Other | | 0.0114 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222354 ave 222354 max 222354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222354 Ave neighs/atom = 111.177 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.783133133881, Press = -2.26288447269285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16028.417 -16028.417 -16112.96 -16112.96 327.19128 327.19128 36267.74 36267.74 -1806.7952 -1806.7952 36000 -16024.234 -16024.234 -16112.461 -16112.461 341.44914 341.44914 36200.429 36200.429 2062.4406 2062.4406 Loop time of 7.50524 on 1 procs for 1000 steps with 2000 atoms Performance: 11.512 ns/day, 2.085 hours/ns, 133.240 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3013 | 7.3013 | 7.3013 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044199 | 0.044199 | 0.044199 | 0.0 | 0.59 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12885 | 0.12885 | 0.12885 | 0.0 | 1.72 Other | | 0.03082 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222148 ave 222148 max 222148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222148 Ave neighs/atom = 111.074 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.900207414204, Press = -1.45082373565699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16024.234 -16024.234 -16112.461 -16112.461 341.44914 341.44914 36200.429 36200.429 2062.4406 2062.4406 37000 -16029.593 -16029.593 -16113.075 -16113.075 323.08542 323.08542 36246.567 36246.567 -651.85181 -651.85181 Loop time of 8.16892 on 1 procs for 1000 steps with 2000 atoms Performance: 10.577 ns/day, 2.269 hours/ns, 122.415 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.964 | 7.964 | 7.964 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024171 | 0.024171 | 0.024171 | 0.0 | 0.30 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16963 | 0.16963 | 0.16963 | 0.0 | 2.08 Other | | 0.01105 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222326 ave 222326 max 222326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222326 Ave neighs/atom = 111.163 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.884750553892, Press = -2.55718043878078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16029.593 -16029.593 -16113.075 -16113.075 323.08542 323.08542 36246.567 36246.567 -651.85181 -651.85181 38000 -16026.148 -16026.148 -16114.906 -16114.906 343.506 343.506 36220.495 36220.495 1004.1585 1004.1585 Loop time of 7.86922 on 1 procs for 1000 steps with 2000 atoms Performance: 10.979 ns/day, 2.186 hours/ns, 127.077 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6452 | 7.6452 | 7.6452 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023879 | 0.023879 | 0.023879 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16931 | 0.16931 | 0.16931 | 0.0 | 2.15 Other | | 0.03081 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222306 ave 222306 max 222306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222306 Ave neighs/atom = 111.153 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.987337999838, Press = -1.77420916530623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16026.148 -16026.148 -16114.906 -16114.906 343.506 343.506 36220.495 36220.495 1004.1585 1004.1585 39000 -16026.486 -16026.486 -16111.106 -16111.106 327.4882 327.4882 36270.198 36270.198 -1558.7347 -1558.7347 Loop time of 8.83021 on 1 procs for 1000 steps with 2000 atoms Performance: 9.785 ns/day, 2.453 hours/ns, 113.248 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5917 | 8.5917 | 8.5917 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02409 | 0.02409 | 0.02409 | 0.0 | 0.27 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.20357 | 0.20357 | 0.20357 | 0.0 | 2.31 Other | | 0.01082 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222434 ave 222434 max 222434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222434 Ave neighs/atom = 111.217 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.998152421184, Press = -2.29649197025748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16026.486 -16026.486 -16111.106 -16111.106 327.4882 327.4882 36270.198 36270.198 -1558.7347 -1558.7347 40000 -16033.006 -16033.006 -16117.663 -16117.663 327.63056 327.63056 36180.608 36180.608 2932.1846 2932.1846 Loop time of 8.14415 on 1 procs for 1000 steps with 2000 atoms Performance: 10.609 ns/day, 2.262 hours/ns, 122.787 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9788 | 7.9788 | 7.9788 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044081 | 0.044081 | 0.044081 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1105 | 0.1105 | 0.1105 | 0.0 | 1.36 Other | | 0.01071 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222136 ave 222136 max 222136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222136 Ave neighs/atom = 111.068 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.991660752088, Press = 0.332379102858511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16033.006 -16033.006 -16117.663 -16117.663 327.63056 327.63056 36180.608 36180.608 2932.1846 2932.1846 41000 -16028.116 -16028.116 -16113.907 -16113.907 332.0188 332.0188 36233.201 36233.201 279.06188 279.06188 Loop time of 7.59948 on 1 procs for 1000 steps with 2000 atoms Performance: 11.369 ns/day, 2.111 hours/ns, 131.588 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3958 | 7.3958 | 7.3958 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044048 | 0.044048 | 0.044048 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14877 | 0.14877 | 0.14877 | 0.0 | 1.96 Other | | 0.01082 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222646 ave 222646 max 222646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222646 Ave neighs/atom = 111.323 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.874902343828, Press = -2.98383105951386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16028.116 -16028.116 -16113.907 -16113.907 332.0188 332.0188 36233.201 36233.201 279.06188 279.06188 42000 -16025.198 -16025.198 -16110.957 -16110.957 331.8956 331.8956 36250.853 36250.853 -483.28992 -483.28992 Loop time of 8.18717 on 1 procs for 1000 steps with 2000 atoms Performance: 10.553 ns/day, 2.274 hours/ns, 122.142 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9237 | 7.9237 | 7.9237 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084144 | 0.084144 | 0.084144 | 0.0 | 1.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16858 | 0.16858 | 0.16858 | 0.0 | 2.06 Other | | 0.01071 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222364 ave 222364 max 222364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222364 Ave neighs/atom = 111.182 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.944183449661, Press = -1.60020825355274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16025.198 -16025.198 -16110.957 -16110.957 331.8956 331.8956 36250.853 36250.853 -483.28992 -483.28992 43000 -16027.509 -16027.509 -16113.99 -16113.99 334.69231 334.69231 36198.878 36198.878 2138.8234 2138.8234 Loop time of 7.63146 on 1 procs for 1000 steps with 2000 atoms Performance: 11.322 ns/day, 2.120 hours/ns, 131.036 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4086 | 7.4086 | 7.4086 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043813 | 0.043813 | 0.043813 | 0.0 | 0.57 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14845 | 0.14845 | 0.14845 | 0.0 | 1.95 Other | | 0.03054 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222152 ave 222152 max 222152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222152 Ave neighs/atom = 111.076 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.993689984399, Press = -2.49066286487056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16027.509 -16027.509 -16113.99 -16113.99 334.69231 334.69231 36198.878 36198.878 2138.8234 2138.8234 44000 -16028.946 -16028.946 -16112.905 -16112.905 324.92693 324.92693 36282.165 36282.165 -2294.481 -2294.481 Loop time of 7.62291 on 1 procs for 1000 steps with 2000 atoms Performance: 11.334 ns/day, 2.117 hours/ns, 131.184 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.368 | 7.368 | 7.368 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043688 | 0.043688 | 0.043688 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14048 | 0.14048 | 0.14048 | 0.0 | 1.84 Other | | 0.07069 | | | 0.93 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222414 ave 222414 max 222414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222414 Ave neighs/atom = 111.207 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.97177709761, Press = -1.35396404584413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16028.946 -16028.946 -16112.905 -16112.905 324.92693 324.92693 36282.165 36282.165 -2294.481 -2294.481 45000 -16027.389 -16027.389 -16113.893 -16113.893 334.77822 334.77822 36154.028 36154.028 4502.2154 4502.2154 Loop time of 8.36311 on 1 procs for 1000 steps with 2000 atoms Performance: 10.331 ns/day, 2.323 hours/ns, 119.573 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1118 | 8.1118 | 8.1118 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064053 | 0.064053 | 0.064053 | 0.0 | 0.77 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1762 | 0.1762 | 0.1762 | 0.0 | 2.11 Other | | 0.01101 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222252 ave 222252 max 222252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222252 Ave neighs/atom = 111.126 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.960605047561, Press = -0.248290782058328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16027.389 -16027.389 -16113.893 -16113.893 334.77822 334.77822 36154.028 36154.028 4502.2154 4502.2154 46000 -16029.491 -16029.491 -16114.171 -16114.171 327.72041 327.72041 36248.607 36248.607 -637.4007 -637.4007 Loop time of 5.80959 on 1 procs for 1000 steps with 2000 atoms Performance: 14.872 ns/day, 1.614 hours/ns, 172.129 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6472 | 5.6472 | 5.6472 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023753 | 0.023753 | 0.023753 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12806 | 0.12806 | 0.12806 | 0.0 | 2.20 Other | | 0.01056 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222560 ave 222560 max 222560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222560 Ave neighs/atom = 111.28 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.998701039675, Press = -2.25134006856068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16029.491 -16029.491 -16114.171 -16114.171 327.72041 327.72041 36248.607 36248.607 -637.4007 -637.4007 47000 -16022.983 -16022.983 -16111.617 -16111.617 343.02619 343.02619 36236.71 36236.71 431.05353 431.05353 Loop time of 7.20228 on 1 procs for 1000 steps with 2000 atoms Performance: 11.996 ns/day, 2.001 hours/ns, 138.845 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0433 | 7.0433 | 7.0433 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044319 | 0.044319 | 0.044319 | 0.0 | 0.62 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10394 | 0.10394 | 0.10394 | 0.0 | 1.44 Other | | 0.01069 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222294 ave 222294 max 222294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222294 Ave neighs/atom = 111.147 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.074612395812, Press = -0.593567544669741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16022.983 -16022.983 -16111.617 -16111.617 343.02619 343.02619 36236.71 36236.71 431.05353 431.05353 48000 -16029.029 -16029.029 -16114.341 -16114.341 330.16782 330.16782 36192.774 36192.774 2354.4287 2354.4287 Loop time of 7.48631 on 1 procs for 1000 steps with 2000 atoms Performance: 11.541 ns/day, 2.080 hours/ns, 133.577 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3026 | 7.3026 | 7.3026 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023993 | 0.023993 | 0.023993 | 0.0 | 0.32 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14899 | 0.14899 | 0.14899 | 0.0 | 1.99 Other | | 0.01073 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222230 ave 222230 max 222230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222230 Ave neighs/atom = 111.115 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.090568574473, Press = -1.95609405693553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16029.029 -16029.029 -16114.341 -16114.341 330.16782 330.16782 36192.774 36192.774 2354.4287 2354.4287 49000 -16025.842 -16025.842 -16113.98 -16113.98 341.10523 341.10523 36253.342 36253.342 -854.98114 -854.98114 Loop time of 7.46805 on 1 procs for 1000 steps with 2000 atoms Performance: 11.569 ns/day, 2.074 hours/ns, 133.904 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2853 | 7.2853 | 7.2853 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023976 | 0.023976 | 0.023976 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14822 | 0.14822 | 0.14822 | 0.0 | 1.98 Other | | 0.01054 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222422 ave 222422 max 222422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222422 Ave neighs/atom = 111.211 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.124950353965, Press = -2.07919667635387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16025.842 -16025.842 -16113.98 -16113.98 341.10523 341.10523 36253.342 36253.342 -854.98114 -854.98114 50000 -16027.234 -16027.234 -16113.331 -16113.331 333.20487 333.20487 36254.471 36254.471 -862.38193 -862.38193 Loop time of 6.80334 on 1 procs for 1000 steps with 2000 atoms Performance: 12.700 ns/day, 1.890 hours/ns, 146.987 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6404 | 6.6404 | 6.6404 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023926 | 0.023926 | 0.023926 | 0.0 | 0.35 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12837 | 0.12837 | 0.12837 | 0.0 | 1.89 Other | | 0.01065 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222196 ave 222196 max 222196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222196 Ave neighs/atom = 111.098 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.200999555196, Press = -1.54350326477444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16027.234 -16027.234 -16113.331 -16113.331 333.20487 333.20487 36254.471 36254.471 -862.38193 -862.38193 51000 -16024.851 -16024.851 -16112.778 -16112.778 340.28536 340.28536 36232.659 36232.659 376.61376 376.61376 Loop time of 6.90472 on 1 procs for 1000 steps with 2000 atoms Performance: 12.513 ns/day, 1.918 hours/ns, 144.828 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7305 | 6.7305 | 6.7305 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024221 | 0.024221 | 0.024221 | 0.0 | 0.35 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13914 | 0.13914 | 0.13914 | 0.0 | 2.02 Other | | 0.01083 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222288 ave 222288 max 222288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222288 Ave neighs/atom = 111.144 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.20483798203, Press = -0.964230343311107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16024.851 -16024.851 -16112.778 -16112.778 340.28536 340.28536 36232.659 36232.659 376.61376 376.61376 52000 -16026.933 -16026.933 -16111.896 -16111.896 328.8151 328.8151 36240.179 36240.179 29.370805 29.370805 Loop time of 7.55501 on 1 procs for 1000 steps with 2000 atoms Performance: 11.436 ns/day, 2.099 hours/ns, 132.362 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3912 | 7.3912 | 7.3912 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024002 | 0.024002 | 0.024002 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12909 | 0.12909 | 0.12909 | 0.0 | 1.71 Other | | 0.01064 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222382 ave 222382 max 222382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222382 Ave neighs/atom = 111.191 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.179912069352, Press = -1.93270635567698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16026.933 -16026.933 -16111.896 -16111.896 328.8151 328.8151 36240.179 36240.179 29.370805 29.370805 53000 -16022.451 -16022.451 -16110.589 -16110.589 341.10465 341.10465 36227.397 36227.397 884.58267 884.58267 Loop time of 8.78468 on 1 procs for 1000 steps with 2000 atoms Performance: 9.835 ns/day, 2.440 hours/ns, 113.835 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6205 | 8.6205 | 8.6205 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024019 | 0.024019 | 0.024019 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12941 | 0.12941 | 0.12941 | 0.0 | 1.47 Other | | 0.01076 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222238 ave 222238 max 222238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222238 Ave neighs/atom = 111.119 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 36238.604050477 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0