# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.613315634429455*${_u_distance} variable latticeconst_converted equal 3.613315634429455*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61331563442945 Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133156 36.133156 36.133156) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_LeeShim_2004_NiCu__MO_409065472403_000 pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47175.6291336593 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6291336593/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6291336593/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6291336593/(1*1*${_u_distance}) variable V0_metal equal 47175.6291336593/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47175.6291336593*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47175.6291336593 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14008.467 -14008.467 -14160 -14160 293.15 293.15 47175.629 47175.629 3430.9035 3430.9035 1000 -13849.002 -13849.002 -14003.684 -14003.684 299.24183 299.24183 48019.328 48019.328 -2367.7392 -2367.7392 Loop time of 52.5422 on 1 procs for 1000 steps with 4000 atoms Performance: 1.644 ns/day, 14.595 hours/ns, 19.032 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.24 | 52.24 | 52.24 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03935 | 0.03935 | 0.03935 | 0.0 | 0.07 Output | 5.24e-05 | 5.24e-05 | 5.24e-05 | 0.0 | 0.00 Modify | 0.24255 | 0.24255 | 0.24255 | 0.0 | 0.46 Other | | 0.01989 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13849.002 -13849.002 -14003.684 -14003.684 299.24183 299.24183 48019.328 48019.328 -2367.7392 -2367.7392 2000 -13859.305 -13859.305 -14012.236 -14012.236 295.85458 295.85458 47901.143 47901.143 142.62912 142.62912 Loop time of 55.0195 on 1 procs for 1000 steps with 4000 atoms Performance: 1.570 ns/day, 15.283 hours/ns, 18.175 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.722 | 54.722 | 54.722 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04017 | 0.04017 | 0.04017 | 0.0 | 0.07 Output | 6.48e-05 | 6.48e-05 | 6.48e-05 | 0.0 | 0.00 Modify | 0.21288 | 0.21288 | 0.21288 | 0.0 | 0.39 Other | | 0.04462 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310910.0 ave 310910 max 310910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310910 Ave neighs/atom = 77.727500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13859.305 -13859.305 -14012.236 -14012.236 295.85458 295.85458 47901.143 47901.143 142.62912 142.62912 3000 -13856.435 -13856.435 -14011.373 -14011.373 299.73786 299.73786 47942.165 47942.165 -746.16494 -746.16494 Loop time of 56.1658 on 1 procs for 1000 steps with 4000 atoms Performance: 1.538 ns/day, 15.602 hours/ns, 17.804 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.849 | 55.849 | 55.849 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062762 | 0.062762 | 0.062762 | 0.0 | 0.11 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.23425 | 0.23425 | 0.23425 | 0.0 | 0.42 Other | | 0.01976 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311262.0 ave 311262 max 311262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311262 Ave neighs/atom = 77.815500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13856.435 -13856.435 -14011.373 -14011.373 299.73786 299.73786 47942.165 47942.165 -746.16494 -746.16494 4000 -13856.343 -13856.343 -14007.995 -14007.995 293.38063 293.38063 47939.837 47939.837 -455.49647 -455.49647 Loop time of 54.9203 on 1 procs for 1000 steps with 4000 atoms Performance: 1.573 ns/day, 15.256 hours/ns, 18.208 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.678 | 54.678 | 54.678 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039668 | 0.039668 | 0.039668 | 0.0 | 0.07 Output | 5e-05 | 5e-05 | 5e-05 | 0.0 | 0.00 Modify | 0.18256 | 0.18256 | 0.18256 | 0.0 | 0.33 Other | | 0.02003 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311158.0 ave 311158 max 311158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311158 Ave neighs/atom = 77.789500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13856.343 -13856.343 -14007.995 -14007.995 293.38063 293.38063 47939.837 47939.837 -455.49647 -455.49647 5000 -13859.978 -13859.978 -14007.154 -14007.154 284.72245 284.72245 47898.374 47898.374 826.36691 826.36691 Loop time of 56.8854 on 1 procs for 1000 steps with 4000 atoms Performance: 1.519 ns/day, 15.801 hours/ns, 17.579 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.619 | 56.619 | 56.619 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039961 | 0.039961 | 0.039961 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.20664 | 0.20664 | 0.20664 | 0.0 | 0.36 Other | | 0.01981 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311112.0 ave 311112 max 311112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311112 Ave neighs/atom = 77.778000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.810508993576, Press = 334.948807504882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13859.978 -13859.978 -14007.154 -14007.154 284.72245 284.72245 47898.374 47898.374 826.36691 826.36691 6000 -13853.348 -13853.348 -14008.924 -14008.924 300.97202 300.97202 47960.439 47960.439 -939.92875 -939.92875 Loop time of 53.6296 on 1 procs for 1000 steps with 4000 atoms Performance: 1.611 ns/day, 14.897 hours/ns, 18.646 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.385 | 53.385 | 53.385 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03908 | 0.03908 | 0.03908 | 0.0 | 0.07 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16559 | 0.16559 | 0.16559 | 0.0 | 0.31 Other | | 0.03936 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311282.0 ave 311282 max 311282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311282 Ave neighs/atom = 77.820500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.542087641997, Press = -15.9123609656606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13853.348 -13853.348 -14008.924 -14008.924 300.97202 300.97202 47960.439 47960.439 -939.92875 -939.92875 7000 -13859.988 -13859.988 -14009.647 -14009.647 289.52612 289.52612 47858.292 47858.292 1789.3878 1789.3878 Loop time of 53.5338 on 1 procs for 1000 steps with 4000 atoms Performance: 1.614 ns/day, 14.871 hours/ns, 18.680 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.285 | 53.285 | 53.285 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039417 | 0.039417 | 0.039417 | 0.0 | 0.07 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.18981 | 0.18981 | 0.18981 | 0.0 | 0.35 Other | | 0.01937 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311234.0 ave 311234 max 311234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311234 Ave neighs/atom = 77.808500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.973491998696, Press = 30.9872764717738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13859.988 -13859.988 -14009.647 -14009.647 289.52612 289.52612 47858.292 47858.292 1789.3878 1789.3878 8000 -13858.608 -13858.608 -14007.995 -14007.995 289.0005 289.0005 47971.786 47971.786 -1397.5408 -1397.5408 Loop time of 55.9228 on 1 procs for 1000 steps with 4000 atoms Performance: 1.545 ns/day, 15.534 hours/ns, 17.882 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.595 | 55.595 | 55.595 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039899 | 0.039899 | 0.039899 | 0.0 | 0.07 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.24814 | 0.24814 | 0.24814 | 0.0 | 0.44 Other | | 0.03971 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311362.0 ave 311362 max 311362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311362 Ave neighs/atom = 77.840500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.062142294754, Press = -12.2121170413499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13858.608 -13858.608 -14007.995 -14007.995 289.0005 289.0005 47971.786 47971.786 -1397.5408 -1397.5408 9000 -13855.399 -13855.399 -14005.368 -14005.368 290.12677 290.12677 47901.193 47901.193 1019.3201 1019.3201 Loop time of 57.1635 on 1 procs for 1000 steps with 4000 atoms Performance: 1.511 ns/day, 15.879 hours/ns, 17.494 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.882 | 56.882 | 56.882 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039631 | 0.039631 | 0.039631 | 0.0 | 0.07 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.18185 | 0.18185 | 0.18185 | 0.0 | 0.32 Other | | 0.05953 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311002.0 ave 311002 max 311002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311002 Ave neighs/atom = 77.750500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.743707703263, Press = 11.5909773843937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13855.399 -13855.399 -14005.368 -14005.368 290.12677 290.12677 47901.193 47901.193 1019.3201 1019.3201 10000 -13858.393 -13858.393 -14007.834 -14007.834 289.10442 289.10442 47922.369 47922.369 94.849135 94.849135 Loop time of 55.8956 on 1 procs for 1000 steps with 4000 atoms Performance: 1.546 ns/day, 15.527 hours/ns, 17.890 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.65 | 55.65 | 55.65 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059687 | 0.059687 | 0.059687 | 0.0 | 0.11 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.16687 | 0.16687 | 0.16687 | 0.0 | 0.30 Other | | 0.01947 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311168.0 ave 311168 max 311168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311168 Ave neighs/atom = 77.792000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.911949299371, Press = -0.976276158113855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13858.393 -13858.393 -14007.834 -14007.834 289.10442 289.10442 47922.369 47922.369 94.849135 94.849135 11000 -13858.435 -13858.435 -14007.175 -14007.175 287.7478 287.7478 47929.488 47929.488 -88.880502 -88.880502 Loop time of 55.7146 on 1 procs for 1000 steps with 4000 atoms Performance: 1.551 ns/day, 15.476 hours/ns, 17.949 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.434 | 55.434 | 55.434 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056745 | 0.056745 | 0.056745 | 0.0 | 0.10 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.20432 | 0.20432 | 0.20432 | 0.0 | 0.37 Other | | 0.01976 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311178.0 ave 311178 max 311178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311178 Ave neighs/atom = 77.794500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.236906215761, Press = 3.67587798116061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13858.435 -13858.435 -14007.175 -14007.175 287.7478 287.7478 47929.488 47929.488 -88.880502 -88.880502 12000 -13854.763 -13854.763 -14006.924 -14006.924 294.36501 294.36501 47909.754 47909.754 638.54205 638.54205 Loop time of 52.5102 on 1 procs for 1000 steps with 4000 atoms Performance: 1.645 ns/day, 14.586 hours/ns, 19.044 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.247 | 52.247 | 52.247 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039965 | 0.039965 | 0.039965 | 0.0 | 0.08 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.20308 | 0.20308 | 0.20308 | 0.0 | 0.39 Other | | 0.0198 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311196.0 ave 311196 max 311196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311196 Ave neighs/atom = 77.799000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.033790824672, Press = -0.69737398517898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13854.763 -13854.763 -14006.924 -14006.924 294.36501 294.36501 47909.754 47909.754 638.54205 638.54205 13000 -13859.427 -13859.427 -14009.661 -14009.661 290.63892 290.63892 47968.388 47968.388 -1362.5353 -1362.5353 Loop time of 55.2354 on 1 procs for 1000 steps with 4000 atoms Performance: 1.564 ns/day, 15.343 hours/ns, 18.104 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.952 | 54.952 | 54.952 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070583 | 0.070583 | 0.070583 | 0.0 | 0.13 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.17261 | 0.17261 | 0.17261 | 0.0 | 0.31 Other | | 0.0398 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311288.0 ave 311288 max 311288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311288 Ave neighs/atom = 77.822000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.981484763371, Press = 0.912919170326073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13859.427 -13859.427 -14009.661 -14009.661 290.63892 290.63892 47968.388 47968.388 -1362.5353 -1362.5353 14000 -13856.539 -13856.539 -14006.478 -14006.478 290.06698 290.06698 47874.391 47874.391 1695.6811 1695.6811 Loop time of 55.5685 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.436 hours/ns, 17.996 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.319 | 55.319 | 55.319 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059846 | 0.059846 | 0.059846 | 0.0 | 0.11 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16967 | 0.16967 | 0.16967 | 0.0 | 0.31 Other | | 0.01975 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311214.0 ave 311214 max 311214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311214 Ave neighs/atom = 77.803500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.933663099954, Press = 3.07548768076747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13856.539 -13856.539 -14006.478 -14006.478 290.06698 290.06698 47874.391 47874.391 1695.6811 1695.6811 15000 -13861.262 -13861.262 -14010.727 -14010.727 289.15137 289.15137 47983.199 47983.199 -1953.9423 -1953.9423 Loop time of 51.6874 on 1 procs for 1000 steps with 4000 atoms Performance: 1.672 ns/day, 14.358 hours/ns, 19.347 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.42 | 51.42 | 51.42 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059546 | 0.059546 | 0.059546 | 0.0 | 0.12 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.18784 | 0.18784 | 0.18784 | 0.0 | 0.36 Other | | 0.01958 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311238.0 ave 311238 max 311238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311238 Ave neighs/atom = 77.809500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.768908317289, Press = -1.42628506439476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13861.262 -13861.262 -14010.727 -14010.727 289.15137 289.15137 47983.199 47983.199 -1953.9423 -1953.9423 16000 -13851.671 -13851.671 -14004.725 -14004.725 296.09189 296.09189 47878.205 47878.205 1866.7601 1866.7601 Loop time of 54.6616 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.184 hours/ns, 18.294 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.353 | 54.353 | 54.353 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039731 | 0.039731 | 0.039731 | 0.0 | 0.07 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.22955 | 0.22955 | 0.22955 | 0.0 | 0.42 Other | | 0.03956 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311128.0 ave 311128 max 311128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311128 Ave neighs/atom = 77.782000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.821330777758, Press = 3.36507487887882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13851.671 -13851.671 -14004.725 -14004.725 296.09189 296.09189 47878.205 47878.205 1866.7601 1866.7601 17000 -13858.225 -13858.225 -14010.164 -14010.164 293.93694 293.93694 47936.867 47936.867 -457.41297 -457.41297 Loop time of 55.4387 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.400 hours/ns, 18.038 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.152 | 55.152 | 55.152 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079608 | 0.079608 | 0.079608 | 0.0 | 0.14 Output | 4.28e-05 | 4.28e-05 | 4.28e-05 | 0.0 | 0.00 Modify | 0.16762 | 0.16762 | 0.16762 | 0.0 | 0.30 Other | | 0.03982 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311312.0 ave 311312 max 311312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311312 Ave neighs/atom = 77.828000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.992752556525, Press = -0.533679900120879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13858.225 -13858.225 -14010.164 -14010.164 293.93694 293.93694 47936.867 47936.867 -457.41297 -457.41297 18000 -13850.564 -13850.564 -14004.805 -14004.805 298.38986 298.38986 47931.843 47931.843 281.97888 281.97888 Loop time of 54.2158 on 1 procs for 1000 steps with 4000 atoms Performance: 1.594 ns/day, 15.060 hours/ns, 18.445 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.906 | 53.906 | 53.906 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040023 | 0.040023 | 0.040023 | 0.0 | 0.07 Output | 6.06e-05 | 6.06e-05 | 6.06e-05 | 0.0 | 0.00 Modify | 0.25007 | 0.25007 | 0.25007 | 0.0 | 0.46 Other | | 0.01956 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311304.0 ave 311304 max 311304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311304 Ave neighs/atom = 77.826000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.074778958927, Press = 1.63931142903286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13850.564 -13850.564 -14004.805 -14004.805 298.38986 298.38986 47931.843 47931.843 281.97888 281.97888 19000 -13859.878 -13859.878 -14009.365 -14009.365 289.19265 289.19265 47946.551 47946.551 -678.89837 -678.89837 Loop time of 53.4844 on 1 procs for 1000 steps with 4000 atoms Performance: 1.615 ns/day, 14.857 hours/ns, 18.697 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.222 | 53.222 | 53.222 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039691 | 0.039691 | 0.039691 | 0.0 | 0.07 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.20239 | 0.20239 | 0.20239 | 0.0 | 0.38 Other | | 0.0198 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311154.0 ave 311154 max 311154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311154 Ave neighs/atom = 77.788500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.157514677372, Press = 0.767789063283124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13859.878 -13859.878 -14009.365 -14009.365 289.19265 289.19265 47946.551 47946.551 -678.89837 -678.89837 20000 -13853.18 -13853.18 -14006.116 -14006.116 295.8652 295.8652 47893.774 47893.774 1214.6151 1214.6151 Loop time of 53.6301 on 1 procs for 1000 steps with 4000 atoms Performance: 1.611 ns/day, 14.897 hours/ns, 18.646 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.384 | 53.384 | 53.384 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039545 | 0.039545 | 0.039545 | 0.0 | 0.07 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.18749 | 0.18749 | 0.18749 | 0.0 | 0.35 Other | | 0.01948 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311186.0 ave 311186 max 311186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311186 Ave neighs/atom = 77.796500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.207021916703, Press = 2.71648458433523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13853.18 -13853.18 -14006.116 -14006.116 295.8652 295.8652 47893.774 47893.774 1214.6151 1214.6151 21000 -13857.788 -13857.788 -14008.264 -14008.264 291.10678 291.10678 47966.474 47966.474 -1205.3949 -1205.3949 Loop time of 55.1992 on 1 procs for 1000 steps with 4000 atoms Performance: 1.565 ns/day, 15.333 hours/ns, 18.116 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.861 | 54.861 | 54.861 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059629 | 0.059629 | 0.059629 | 0.0 | 0.11 Output | 5.16e-05 | 5.16e-05 | 5.16e-05 | 0.0 | 0.00 Modify | 0.25919 | 0.25919 | 0.25919 | 0.0 | 0.47 Other | | 0.01955 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311158.0 ave 311158 max 311158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311158 Ave neighs/atom = 77.789500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.334166472578, Press = -1.74909848125839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13857.788 -13857.788 -14008.264 -14008.264 291.10678 291.10678 47966.474 47966.474 -1205.3949 -1205.3949 22000 -13853.266 -13853.266 -14007.248 -14007.248 297.88887 297.88887 47881.748 47881.748 1397.4408 1397.4408 Loop time of 50.9323 on 1 procs for 1000 steps with 4000 atoms Performance: 1.696 ns/day, 14.148 hours/ns, 19.634 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.663 | 50.663 | 50.663 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079957 | 0.079957 | 0.079957 | 0.0 | 0.16 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16953 | 0.16953 | 0.16953 | 0.0 | 0.33 Other | | 0.01955 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311184.0 ave 311184 max 311184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311184 Ave neighs/atom = 77.796000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.359896048828, Press = 3.376572339151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13853.266 -13853.266 -14007.248 -14007.248 297.88887 297.88887 47881.748 47881.748 1397.4408 1397.4408 23000 -13859.403 -13859.403 -14008.312 -14008.312 288.07523 288.07523 47940.854 47940.854 -508.46784 -508.46784 Loop time of 51.2882 on 1 procs for 1000 steps with 4000 atoms Performance: 1.685 ns/day, 14.247 hours/ns, 19.498 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.059 | 51.059 | 51.059 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041324 | 0.041324 | 0.041324 | 0.0 | 0.08 Output | 4.06e-05 | 4.06e-05 | 4.06e-05 | 0.0 | 0.00 Modify | 0.16822 | 0.16822 | 0.16822 | 0.0 | 0.33 Other | | 0.01976 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311262.0 ave 311262 max 311262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311262 Ave neighs/atom = 77.815500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.406525279573, Press = -1.37762090654116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13859.403 -13859.403 -14008.312 -14008.312 288.07523 288.07523 47940.854 47940.854 -508.46784 -508.46784 24000 -13857 -13857 -14007.295 -14007.295 290.75606 290.75606 47896.723 47896.723 905.927 905.927 Loop time of 47.2562 on 1 procs for 1000 steps with 4000 atoms Performance: 1.828 ns/day, 13.127 hours/ns, 21.161 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.028 | 47.028 | 47.028 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040017 | 0.040017 | 0.040017 | 0.0 | 0.08 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.16872 | 0.16872 | 0.16872 | 0.0 | 0.36 Other | | 0.01955 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311190.0 ave 311190 max 311190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311190 Ave neighs/atom = 77.797500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.398548350556, Press = 1.41543001353414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13857 -13857 -14007.295 -14007.295 290.75606 290.75606 47896.723 47896.723 905.927 905.927 25000 -13857.448 -13857.448 -14009.675 -14009.675 294.49344 294.49344 47929.611 47929.611 -254.913 -254.913 Loop time of 44.2014 on 1 procs for 1000 steps with 4000 atoms Performance: 1.955 ns/day, 12.278 hours/ns, 22.624 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.977 | 43.977 | 43.977 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039017 | 0.039017 | 0.039017 | 0.0 | 0.09 Output | 7.35e-05 | 7.35e-05 | 7.35e-05 | 0.0 | 0.00 Modify | 0.16568 | 0.16568 | 0.16568 | 0.0 | 0.37 Other | | 0.01934 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311200.0 ave 311200 max 311200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311200 Ave neighs/atom = 77.800000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.39414143801, Press = -0.262862480826238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13857.448 -13857.448 -14009.675 -14009.675 294.49344 294.49344 47929.611 47929.611 -254.913 -254.913 26000 -13859.926 -13859.926 -14008.766 -14008.766 287.94124 287.94124 47899.496 47899.496 615.58926 615.58926 Loop time of 44.6117 on 1 procs for 1000 steps with 4000 atoms Performance: 1.937 ns/day, 12.392 hours/ns, 22.416 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.386 | 44.386 | 44.386 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039342 | 0.039342 | 0.039342 | 0.0 | 0.09 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.1668 | 0.1668 | 0.1668 | 0.0 | 0.37 Other | | 0.0195 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311254.0 ave 311254 max 311254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311254 Ave neighs/atom = 77.813500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.362976440141, Press = 1.39231276412953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13859.926 -13859.926 -14008.766 -14008.766 287.94124 287.94124 47899.496 47899.496 615.58926 615.58926 27000 -13856.967 -13856.967 -14008.65 -14008.65 293.44191 293.44191 47939.09 47939.09 -446.3386 -446.3386 Loop time of 44.2127 on 1 procs for 1000 steps with 4000 atoms Performance: 1.954 ns/day, 12.281 hours/ns, 22.618 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.99 | 43.99 | 43.99 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038811 | 0.038811 | 0.038811 | 0.0 | 0.09 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16508 | 0.16508 | 0.16508 | 0.0 | 0.37 Other | | 0.01927 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311218.0 ave 311218 max 311218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311218 Ave neighs/atom = 77.804500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.354750099362, Press = -1.33934352791022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13856.967 -13856.967 -14008.65 -14008.65 293.44191 293.44191 47939.09 47939.09 -446.3386 -446.3386 28000 -13859.678 -13859.678 -14010.108 -14010.108 291.01561 291.01561 47891.606 47891.606 648.81168 648.81168 Loop time of 44.5862 on 1 procs for 1000 steps with 4000 atoms Performance: 1.938 ns/day, 12.385 hours/ns, 22.428 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.362 | 44.362 | 44.362 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03919 | 0.03919 | 0.03919 | 0.0 | 0.09 Output | 4.27e-05 | 4.27e-05 | 4.27e-05 | 0.0 | 0.00 Modify | 0.16594 | 0.16594 | 0.16594 | 0.0 | 0.37 Other | | 0.01943 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311150.0 ave 311150 max 311150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311150 Ave neighs/atom = 77.787500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.277723680062, Press = 3.33860466555725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13859.678 -13859.678 -14010.108 -14010.108 291.01561 291.01561 47891.606 47891.606 648.81168 648.81168 29000 -13859.787 -13859.787 -14007.854 -14007.854 286.44641 286.44641 47923.578 47923.578 -27.018255 -27.018255 Loop time of 44.2857 on 1 procs for 1000 steps with 4000 atoms Performance: 1.951 ns/day, 12.302 hours/ns, 22.581 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.06 | 44.06 | 44.06 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039232 | 0.039232 | 0.039232 | 0.0 | 0.09 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16721 | 0.16721 | 0.16721 | 0.0 | 0.38 Other | | 0.01919 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311260.0 ave 311260 max 311260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311260 Ave neighs/atom = 77.815000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.274301112594, Press = -2.2457204100601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13859.787 -13859.787 -14007.854 -14007.854 286.44641 286.44641 47923.578 47923.578 -27.018255 -27.018255 30000 -13856.287 -13856.287 -14007.469 -14007.469 292.47164 292.47164 47938.95 47938.95 -314.29134 -314.29134 Loop time of 44.2333 on 1 procs for 1000 steps with 4000 atoms Performance: 1.953 ns/day, 12.287 hours/ns, 22.607 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.007 | 44.007 | 44.007 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039197 | 0.039197 | 0.039197 | 0.0 | 0.09 Output | 6.15e-05 | 6.15e-05 | 6.15e-05 | 0.0 | 0.00 Modify | 0.16744 | 0.16744 | 0.16744 | 0.0 | 0.38 Other | | 0.01931 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311056.0 ave 311056 max 311056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311056 Ave neighs/atom = 77.764000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.27293768552, Press = 2.02693926314856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13856.287 -13856.287 -14007.469 -14007.469 292.47164 292.47164 47938.95 47938.95 -314.29134 -314.29134 31000 -13859.784 -13859.784 -14010.805 -14010.805 292.15994 292.15994 47899.074 47899.074 545.30168 545.30168 Loop time of 43.8107 on 1 procs for 1000 steps with 4000 atoms Performance: 1.972 ns/day, 12.170 hours/ns, 22.825 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.589 | 43.589 | 43.589 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038686 | 0.038686 | 0.038686 | 0.0 | 0.09 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.164 | 0.164 | 0.164 | 0.0 | 0.37 Other | | 0.01906 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311182.0 ave 311182 max 311182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311182 Ave neighs/atom = 77.795500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.24183188077, Press = -0.903052461435723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13859.784 -13859.784 -14010.805 -14010.805 292.15994 292.15994 47899.074 47899.074 545.30168 545.30168 32000 -13858.79 -13858.79 -14007.657 -14007.657 287.99335 287.99335 47935.365 47935.365 -242.8888 -242.8888 Loop time of 44.055 on 1 procs for 1000 steps with 4000 atoms Performance: 1.961 ns/day, 12.237 hours/ns, 22.699 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.831 | 43.831 | 43.831 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038897 | 0.038897 | 0.038897 | 0.0 | 0.09 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.16557 | 0.16557 | 0.16557 | 0.0 | 0.38 Other | | 0.01931 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311388.0 ave 311388 max 311388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311388 Ave neighs/atom = 77.847000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.151380811232, Press = 1.45789137673728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13858.79 -13858.79 -14007.657 -14007.657 287.99335 287.99335 47935.365 47935.365 -242.8888 -242.8888 33000 -13856.792 -13856.792 -14011.274 -14011.274 298.85459 298.85459 47909.619 47909.619 111.73397 111.73397 Loop time of 44.3932 on 1 procs for 1000 steps with 4000 atoms Performance: 1.946 ns/day, 12.331 hours/ns, 22.526 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.169 | 44.169 | 44.169 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039296 | 0.039296 | 0.039296 | 0.0 | 0.09 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.16594 | 0.16594 | 0.16594 | 0.0 | 0.37 Other | | 0.01926 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311206.0 ave 311206 max 311206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311206 Ave neighs/atom = 77.801500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.118119369852, Press = -1.542173275499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13856.792 -13856.792 -14011.274 -14011.274 298.85459 298.85459 47909.619 47909.619 111.73397 111.73397 34000 -13856.926 -13856.926 -14007.98 -14007.98 292.22333 292.22333 47947.211 47947.211 -611.22488 -611.22488 Loop time of 44.4238 on 1 procs for 1000 steps with 4000 atoms Performance: 1.945 ns/day, 12.340 hours/ns, 22.510 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.199 | 44.199 | 44.199 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039343 | 0.039343 | 0.039343 | 0.0 | 0.09 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16595 | 0.16595 | 0.16595 | 0.0 | 0.37 Other | | 0.01994 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311216.0 ave 311216 max 311216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311216 Ave neighs/atom = 77.804000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.094608780047, Press = 3.28404109907731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13856.926 -13856.926 -14007.98 -14007.98 292.22333 292.22333 47947.211 47947.211 -611.22488 -611.22488 35000 -13858.096 -13858.096 -14008.907 -14008.907 291.754 291.754 47911.505 47911.505 261.97455 261.97455 Loop time of 44.2865 on 1 procs for 1000 steps with 4000 atoms Performance: 1.951 ns/day, 12.302 hours/ns, 22.580 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.063 | 44.063 | 44.063 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039167 | 0.039167 | 0.039167 | 0.0 | 0.09 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16506 | 0.16506 | 0.16506 | 0.0 | 0.37 Other | | 0.01914 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311220.0 ave 311220 max 311220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311220 Ave neighs/atom = 77.805000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.110049627814, Press = -1.12903931040807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13858.096 -13858.096 -14008.907 -14008.907 291.754 291.754 47911.505 47911.505 261.97455 261.97455 36000 -13856.36 -13856.36 -14006.98 -14006.98 291.38547 291.38547 47924.866 47924.866 113.35903 113.35903 Loop time of 44.1855 on 1 procs for 1000 steps with 4000 atoms Performance: 1.955 ns/day, 12.274 hours/ns, 22.632 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.962 | 43.962 | 43.962 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038997 | 0.038997 | 0.038997 | 0.0 | 0.09 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16504 | 0.16504 | 0.16504 | 0.0 | 0.37 Other | | 0.01919 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311204.0 ave 311204 max 311204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311204 Ave neighs/atom = 77.801000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.165450470837, Press = 1.65687027564967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13856.36 -13856.36 -14006.98 -14006.98 291.38547 291.38547 47924.866 47924.866 113.35903 113.35903 37000 -13857.09 -13857.09 -14007.291 -14007.291 290.57466 290.57466 47913.291 47913.291 442.56985 442.56985 Loop time of 44.4716 on 1 procs for 1000 steps with 4000 atoms Performance: 1.943 ns/day, 12.353 hours/ns, 22.486 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.248 | 44.248 | 44.248 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039015 | 0.039015 | 0.039015 | 0.0 | 0.09 Output | 4.92e-05 | 4.92e-05 | 4.92e-05 | 0.0 | 0.00 Modify | 0.1652 | 0.1652 | 0.1652 | 0.0 | 0.37 Other | | 0.01921 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311198.0 ave 311198 max 311198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311198 Ave neighs/atom = 77.799500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.196336289478, Press = -0.437759636765076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13857.09 -13857.09 -14007.291 -14007.291 290.57466 290.57466 47913.291 47913.291 442.56985 442.56985 38000 -13856.777 -13856.777 -14008.845 -14008.845 294.18627 294.18627 47923.166 47923.166 19.646901 19.646901 Loop time of 44.3438 on 1 procs for 1000 steps with 4000 atoms Performance: 1.948 ns/day, 12.318 hours/ns, 22.551 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.12 | 44.12 | 44.12 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039299 | 0.039299 | 0.039299 | 0.0 | 0.09 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.16541 | 0.16541 | 0.16541 | 0.0 | 0.37 Other | | 0.01939 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311150.0 ave 311150 max 311150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311150 Ave neighs/atom = 77.787500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.202545470646, Press = 1.87040719581242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13856.777 -13856.777 -14008.845 -14008.845 294.18627 294.18627 47923.166 47923.166 19.646901 19.646901 39000 -13858.577 -13858.577 -14009.751 -14009.751 292.4572 292.4572 47920.894 47920.894 18.30284 18.30284 Loop time of 44.8139 on 1 procs for 1000 steps with 4000 atoms Performance: 1.928 ns/day, 12.448 hours/ns, 22.314 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.589 | 44.589 | 44.589 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039454 | 0.039454 | 0.039454 | 0.0 | 0.09 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16598 | 0.16598 | 0.16598 | 0.0 | 0.37 Other | | 0.01951 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311222.0 ave 311222 max 311222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311222 Ave neighs/atom = 77.805500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.19433699461, Press = -2.56635958289753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13858.577 -13858.577 -14009.751 -14009.751 292.4572 292.4572 47920.894 47920.894 18.30284 18.30284 40000 -13854.904 -13854.904 -14007.284 -14007.284 294.78995 294.78995 47931.909 47931.909 -78.771629 -78.771629 Loop time of 44.2667 on 1 procs for 1000 steps with 4000 atoms Performance: 1.952 ns/day, 12.296 hours/ns, 22.590 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.042 | 44.042 | 44.042 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039322 | 0.039322 | 0.039322 | 0.0 | 0.09 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.1665 | 0.1665 | 0.1665 | 0.0 | 0.38 Other | | 0.01923 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311212.0 ave 311212 max 311212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311212 Ave neighs/atom = 77.803000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.179198375833, Press = 2.15181992438822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13854.904 -13854.904 -14007.284 -14007.284 294.78995 294.78995 47931.909 47931.909 -78.771629 -78.771629 41000 -13858.86 -13858.86 -14010.991 -14010.991 294.30905 294.30905 47927.742 47927.742 -317.75359 -317.75359 Loop time of 43.9118 on 1 procs for 1000 steps with 4000 atoms Performance: 1.968 ns/day, 12.198 hours/ns, 22.773 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.689 | 43.689 | 43.689 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039416 | 0.039416 | 0.039416 | 0.0 | 0.09 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.16435 | 0.16435 | 0.16435 | 0.0 | 0.37 Other | | 0.01917 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311066.0 ave 311066 max 311066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311066 Ave neighs/atom = 77.766500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.204295478987, Press = -0.654133561797833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13858.86 -13858.86 -14010.991 -14010.991 294.30905 294.30905 47927.742 47927.742 -317.75359 -317.75359 42000 -13860.704 -13860.704 -14009.386 -14009.386 287.63444 287.63444 47902.492 47902.492 455.60844 455.60844 Loop time of 44.7431 on 1 procs for 1000 steps with 4000 atoms Performance: 1.931 ns/day, 12.429 hours/ns, 22.350 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.518 | 44.518 | 44.518 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039399 | 0.039399 | 0.039399 | 0.0 | 0.09 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.16663 | 0.16663 | 0.16663 | 0.0 | 0.37 Other | | 0.01933 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311270.0 ave 311270 max 311270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311270 Ave neighs/atom = 77.817500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.228031819223, Press = 1.5417240206229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13860.704 -13860.704 -14009.386 -14009.386 287.63444 287.63444 47902.492 47902.492 455.60844 455.60844 43000 -13855.566 -13855.566 -14008.663 -14008.663 296.17603 296.17603 47937.536 47937.536 -335.36553 -335.36553 Loop time of 44.0441 on 1 procs for 1000 steps with 4000 atoms Performance: 1.962 ns/day, 12.234 hours/ns, 22.705 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.821 | 43.821 | 43.821 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039035 | 0.039035 | 0.039035 | 0.0 | 0.09 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16484 | 0.16484 | 0.16484 | 0.0 | 0.37 Other | | 0.0194 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311296.0 ave 311296 max 311296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311296 Ave neighs/atom = 77.824000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.203285398402, Press = -0.785028492579729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13855.566 -13855.566 -14008.663 -14008.663 296.17603 296.17603 47937.536 47937.536 -335.36553 -335.36553 44000 -13858.211 -13858.211 -14008.836 -14008.836 291.3957 291.3957 47925.009 47925.009 -44.292635 -44.292635 Loop time of 44.1741 on 1 procs for 1000 steps with 4000 atoms Performance: 1.956 ns/day, 12.271 hours/ns, 22.638 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.95 | 43.95 | 43.95 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039354 | 0.039354 | 0.039354 | 0.0 | 0.09 Output | 6.56e-05 | 6.56e-05 | 6.56e-05 | 0.0 | 0.00 Modify | 0.16531 | 0.16531 | 0.16531 | 0.0 | 0.37 Other | | 0.01933 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311250.0 ave 311250 max 311250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311250 Ave neighs/atom = 77.812500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.157194751924, Press = 1.24541072635956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13858.211 -13858.211 -14008.836 -14008.836 291.3957 291.3957 47925.009 47925.009 -44.292635 -44.292635 45000 -13859.534 -13859.534 -14009.896 -14009.896 290.88532 290.88532 47916.622 47916.622 -44.692726 -44.692726 Loop time of 44.3657 on 1 procs for 1000 steps with 4000 atoms Performance: 1.947 ns/day, 12.324 hours/ns, 22.540 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.142 | 44.142 | 44.142 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03899 | 0.03899 | 0.03899 | 0.0 | 0.09 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.16533 | 0.16533 | 0.16533 | 0.0 | 0.37 Other | | 0.01957 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311212.0 ave 311212 max 311212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311212 Ave neighs/atom = 77.803000 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 47924.540032323 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0