# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.316263794898987*${_u_distance} variable latticeconst_converted equal 3.316263794898987*1 lattice bcc ${latticeconst_converted} lattice bcc 3.31626379489899 Lattice spacing in x,y,z = 3.31626 3.31626 3.31626 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.1626 33.1626 33.1626) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000224113 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style kim SNAP_ThompsonSwilerTrott_2015_Ta__MO_359768485367_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 36470.9611404458 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36470.9611404458/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36470.9611404458/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36470.9611404458/(1*1*${_u_distance}) variable V0_metal equal 36470.9611404458/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36470.9611404458*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36470.9611404458 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -23617.058 -23617.058 -23703.141 -23703.141 333.15 333.15 36470.961 36470.961 2521.081 2521.081 1000 -23528.006 -23528.006 -23618.611 -23618.611 350.65277 350.65277 36553.9 36553.9 1096.8122 1096.8122 Loop time of 209.597 on 1 procs for 1000 steps with 2000 atoms Performance: 0.412 ns/day, 58.221 hours/ns, 4.771 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 | 209.5 | 209.5 | 209.5 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022446 | 0.022446 | 0.022446 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.068459 | 0.068459 | 0.068459 | 0.0 | 0.03 Other | | 0.009369 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -23528.006 -23528.006 -23618.611 -23618.611 350.65277 350.65277 36553.9 36553.9 1096.8122 1096.8122 2000 -23531.851 -23531.851 -23615.962 -23615.962 325.51996 325.51996 36549.906 36549.906 1455.6054 1455.6054 Loop time of 212.209 on 1 procs for 1000 steps with 2000 atoms Performance: 0.407 ns/day, 58.947 hours/ns, 4.712 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.11 | 212.11 | 212.11 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021842 | 0.021842 | 0.021842 | 0.0 | 0.01 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.068463 | 0.068463 | 0.068463 | 0.0 | 0.03 Other | | 0.009501 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4109 ave 4109 max 4109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127482 ave 127482 max 127482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127482 Ave neighs/atom = 63.741 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -23531.851 -23531.851 -23615.962 -23615.962 325.51996 325.51996 36549.906 36549.906 1455.6054 1455.6054 3000 -23527.725 -23527.725 -23618.856 -23618.856 352.68719 352.68719 36525.744 36525.744 2657.6549 2657.6549 Loop time of 209.646 on 1 procs for 1000 steps with 2000 atoms Performance: 0.412 ns/day, 58.235 hours/ns, 4.770 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.55 | 209.55 | 209.55 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021857 | 0.021857 | 0.021857 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.068293 | 0.068293 | 0.068293 | 0.0 | 0.03 Other | | 0.009333 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4106 ave 4106 max 4106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127518 ave 127518 max 127518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127518 Ave neighs/atom = 63.759 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -23527.725 -23527.725 -23618.856 -23618.856 352.68719 352.68719 36525.744 36525.744 2657.6549 2657.6549 4000 -23530.161 -23530.161 -23611.96 -23611.96 316.57212 316.57212 36527.744 36527.744 2693.9017 2693.9017 Loop time of 205.552 on 1 procs for 1000 steps with 2000 atoms Performance: 0.420 ns/day, 57.098 hours/ns, 4.865 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.45 | 205.45 | 205.45 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021699 | 0.021699 | 0.021699 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.067851 | 0.067851 | 0.067851 | 0.0 | 0.03 Other | | 0.009301 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4108 ave 4108 max 4108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127470 ave 127470 max 127470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127470 Ave neighs/atom = 63.735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -23530.161 -23530.161 -23611.96 -23611.96 316.57212 316.57212 36527.744 36527.744 2693.9017 2693.9017 5000 -23530.246 -23530.246 -23620.559 -23620.559 349.52021 349.52021 36563.833 36563.833 322.39595 322.39595 Loop time of 206.765 on 1 procs for 1000 steps with 2000 atoms Performance: 0.418 ns/day, 57.435 hours/ns, 4.836 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.67 | 206.67 | 206.67 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021679 | 0.021679 | 0.021679 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.067928 | 0.067928 | 0.067928 | 0.0 | 0.03 Other | | 0.009329 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4109 ave 4109 max 4109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127482 ave 127482 max 127482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127482 Ave neighs/atom = 63.741 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 321.253457394558, Press = 204.375259910942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -23530.246 -23530.246 -23620.559 -23620.559 349.52021 349.52021 36563.833 36563.833 322.39595 322.39595 6000 -23527.177 -23527.177 -23617.952 -23617.952 351.31066 351.31066 36634.086 36634.086 -3500.767 -3500.767 Loop time of 207.611 on 1 procs for 1000 steps with 2000 atoms Performance: 0.416 ns/day, 57.670 hours/ns, 4.817 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.51 | 207.51 | 207.51 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021851 | 0.021851 | 0.021851 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.071448 | 0.071448 | 0.071448 | 0.0 | 0.03 Other | | 0.009378 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4109 ave 4109 max 4109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127470 ave 127470 max 127470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127470 Ave neighs/atom = 63.735 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.264966218497, Press = -14.0819006182825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -23527.177 -23527.177 -23617.952 -23617.952 351.31066 351.31066 36634.086 36634.086 -3500.767 -3500.767 7000 -23526.327 -23526.327 -23613.531 -23613.531 337.48841 337.48841 36597.711 36597.711 -1109.9987 -1109.9987 Loop time of 209.531 on 1 procs for 1000 steps with 2000 atoms Performance: 0.412 ns/day, 58.203 hours/ns, 4.773 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.43 | 209.43 | 209.43 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021912 | 0.021912 | 0.021912 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.071526 | 0.071526 | 0.071526 | 0.0 | 0.03 Other | | 0.009378 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4111 ave 4111 max 4111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127454 ave 127454 max 127454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127454 Ave neighs/atom = 63.727 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.935893426841, Press = -0.20284152131366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -23526.327 -23526.327 -23613.531 -23613.531 337.48841 337.48841 36597.711 36597.711 -1109.9987 -1109.9987 8000 -23529.402 -23529.402 -23618.276 -23618.276 343.95423 343.95423 36545.126 36545.126 1681.1294 1681.1294 Loop time of 211.076 on 1 procs for 1000 steps with 2000 atoms Performance: 0.409 ns/day, 58.632 hours/ns, 4.738 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.97 | 210.97 | 210.97 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021837 | 0.021837 | 0.021837 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.072268 | 0.072268 | 0.072268 | 0.0 | 0.03 Other | | 0.009316 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4106 ave 4106 max 4106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127484 ave 127484 max 127484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127484 Ave neighs/atom = 63.742 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.789267068239, Press = 19.0866776373165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -23529.402 -23529.402 -23618.276 -23618.276 343.95423 343.95423 36545.126 36545.126 1681.1294 1681.1294 9000 -23530.025 -23530.025 -23618.321 -23618.321 341.71439 341.71439 36563.87 36563.87 722.342 722.342 Loop time of 205.092 on 1 procs for 1000 steps with 2000 atoms Performance: 0.421 ns/day, 56.970 hours/ns, 4.876 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.99 | 204.99 | 204.99 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021663 | 0.021663 | 0.021663 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.071239 | 0.071239 | 0.071239 | 0.0 | 0.03 Other | | 0.009197 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4108 ave 4108 max 4108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127578 ave 127578 max 127578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127578 Ave neighs/atom = 63.789 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.204431327627, Press = -0.218675133773437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -23530.025 -23530.025 -23618.321 -23618.321 341.71439 341.71439 36563.87 36563.87 722.342 722.342 10000 -23529.464 -23529.464 -23614.952 -23614.952 330.84909 330.84909 36563.892 36563.892 634.04616 634.04616 Loop time of 206.693 on 1 procs for 1000 steps with 2000 atoms Performance: 0.418 ns/day, 57.415 hours/ns, 4.838 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.59 | 206.59 | 206.59 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021761 | 0.021761 | 0.021761 | 0.0 | 0.01 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.071643 | 0.071643 | 0.071643 | 0.0 | 0.03 Other | | 0.00934 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4100 ave 4100 max 4100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127424 ave 127424 max 127424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127424 Ave neighs/atom = 63.712 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.369404817741, Press = 11.4517078202337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -23529.464 -23529.464 -23614.952 -23614.952 330.84909 330.84909 36563.892 36563.892 634.04616 634.04616 11000 -23531.784 -23531.784 -23615.961 -23615.961 325.77391 325.77391 36581.41 36581.41 -344.70595 -344.70595 Loop time of 208.034 on 1 procs for 1000 steps with 2000 atoms Performance: 0.415 ns/day, 57.787 hours/ns, 4.807 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.93 | 207.93 | 207.93 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021701 | 0.021701 | 0.021701 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.071434 | 0.071434 | 0.071434 | 0.0 | 0.03 Other | | 0.009298 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4107 ave 4107 max 4107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127460 ave 127460 max 127460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127460 Ave neighs/atom = 63.73 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.321820095921, Press = 5.8286020811706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -23531.784 -23531.784 -23615.961 -23615.961 325.77391 325.77391 36581.41 36581.41 -344.70595 -344.70595 12000 -23530.203 -23530.203 -23611.564 -23611.564 314.87795 314.87795 36595.471 36595.471 -994.21722 -994.21722 Loop time of 206.463 on 1 procs for 1000 steps with 2000 atoms Performance: 0.418 ns/day, 57.351 hours/ns, 4.843 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.36 | 206.36 | 206.36 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021571 | 0.021571 | 0.021571 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.071205 | 0.071205 | 0.071205 | 0.0 | 0.03 Other | | 0.009257 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4105 ave 4105 max 4105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127438 ave 127438 max 127438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127438 Ave neighs/atom = 63.719 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.393508111988, Press = 4.71829774929553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -23530.203 -23530.203 -23611.564 -23611.564 314.87795 314.87795 36595.471 36595.471 -994.21722 -994.21722 13000 -23526.947 -23526.947 -23611.355 -23611.355 326.66988 326.66988 36529.121 36529.121 2391.9267 2391.9267 Loop time of 210.308 on 1 procs for 1000 steps with 2000 atoms Performance: 0.411 ns/day, 58.419 hours/ns, 4.755 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.2 | 210.2 | 210.2 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021936 | 0.021936 | 0.021936 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.071949 | 0.071949 | 0.071949 | 0.0 | 0.03 Other | | 0.009374 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4106 ave 4106 max 4106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127396 ave 127396 max 127396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127396 Ave neighs/atom = 63.698 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.76208562155, Press = -0.120276745304328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -23526.947 -23526.947 -23611.355 -23611.355 326.66988 326.66988 36529.121 36529.121 2391.9267 2391.9267 14000 -23528.434 -23528.434 -23615.378 -23615.378 336.48135 336.48135 36575.917 36575.917 -155.8308 -155.8308 Loop time of 208.215 on 1 procs for 1000 steps with 2000 atoms Performance: 0.415 ns/day, 57.838 hours/ns, 4.803 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.11 | 208.11 | 208.11 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021755 | 0.021755 | 0.021755 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.07132 | 0.07132 | 0.07132 | 0.0 | 0.03 Other | | 0.009243 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4111 ave 4111 max 4111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127482 ave 127482 max 127482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127482 Ave neighs/atom = 63.741 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.756156819244, Press = -2.42473374577706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -23528.434 -23528.434 -23615.378 -23615.378 336.48135 336.48135 36575.917 36575.917 -155.8308 -155.8308 15000 -23528.223 -23528.223 -23617.309 -23617.309 344.77128 344.77128 36578.825 36578.825 110.99346 110.99346 Loop time of 209.387 on 1 procs for 1000 steps with 2000 atoms Performance: 0.413 ns/day, 58.163 hours/ns, 4.776 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.29 | 209.29 | 209.29 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021698 | 0.021698 | 0.021698 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.071209 | 0.071209 | 0.071209 | 0.0 | 0.03 Other | | 0.009246 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4110 ave 4110 max 4110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127458 ave 127458 max 127458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127458 Ave neighs/atom = 63.729 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.600020081534, Press = -0.88204843806065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -23528.223 -23528.223 -23617.309 -23617.309 344.77128 344.77128 36578.825 36578.825 110.99346 110.99346 16000 -23523.234 -23523.234 -23613.056 -23613.056 347.61964 347.61964 36569.377 36569.377 691.24981 691.24981 Loop time of 206.137 on 1 procs for 1000 steps with 2000 atoms Performance: 0.419 ns/day, 57.260 hours/ns, 4.851 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.04 | 206.04 | 206.04 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021647 | 0.021647 | 0.021647 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.071144 | 0.071144 | 0.071144 | 0.0 | 0.03 Other | | 0.009279 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4103 ave 4103 max 4103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127442 ave 127442 max 127442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127442 Ave neighs/atom = 63.721 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.543349047848, Press = -1.22505223461433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -23523.234 -23523.234 -23613.056 -23613.056 347.61964 347.61964 36569.377 36569.377 691.24981 691.24981 17000 -23529.869 -23529.869 -23615.867 -23615.867 332.82177 332.82177 36567.394 36567.394 369.30443 369.30443 Loop time of 211.179 on 1 procs for 1000 steps with 2000 atoms Performance: 0.409 ns/day, 58.661 hours/ns, 4.735 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.08 | 211.08 | 211.08 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021846 | 0.021846 | 0.021846 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.071823 | 0.071823 | 0.071823 | 0.0 | 0.03 Other | | 0.009384 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4101 ave 4101 max 4101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127446 ave 127446 max 127446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127446 Ave neighs/atom = 63.723 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.74888177861, Press = -5.72536176899781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -23529.869 -23529.869 -23615.867 -23615.867 332.82177 332.82177 36567.394 36567.394 369.30443 369.30443 18000 -23530.297 -23530.297 -23613.918 -23613.918 323.62134 323.62134 36569.666 36569.666 450.85266 450.85266 Loop time of 206.769 on 1 procs for 1000 steps with 2000 atoms Performance: 0.418 ns/day, 57.436 hours/ns, 4.836 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.67 | 206.67 | 206.67 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021665 | 0.021665 | 0.021665 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.071434 | 0.071434 | 0.071434 | 0.0 | 0.03 Other | | 0.009346 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4116 ave 4116 max 4116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127486 ave 127486 max 127486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127486 Ave neighs/atom = 63.743 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.763029385934, Press = -4.68579906950008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -23530.297 -23530.297 -23613.918 -23613.918 323.62134 323.62134 36569.666 36569.666 450.85266 450.85266 19000 -23528.689 -23528.689 -23616.34 -23616.34 339.21801 339.21801 36610.773 36610.773 -1955.2451 -1955.2451 Loop time of 204.03 on 1 procs for 1000 steps with 2000 atoms Performance: 0.423 ns/day, 56.675 hours/ns, 4.901 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.93 | 203.93 | 203.93 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021504 | 0.021504 | 0.021504 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.071264 | 0.071264 | 0.071264 | 0.0 | 0.03 Other | | 0.009414 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4112 ave 4112 max 4112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127456 ave 127456 max 127456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127456 Ave neighs/atom = 63.728 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.645849164086, Press = -1.9207259025964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -23528.689 -23528.689 -23616.34 -23616.34 339.21801 339.21801 36610.773 36610.773 -1955.2451 -1955.2451 20000 -23534.427 -23534.427 -23617.887 -23617.887 322.99785 322.99785 36577.821 36577.821 -533.05408 -533.05408 Loop time of 205.249 on 1 procs for 1000 steps with 2000 atoms Performance: 0.421 ns/day, 57.014 hours/ns, 4.872 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.15 | 205.15 | 205.15 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02139 | 0.02139 | 0.02139 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.069996 | 0.069996 | 0.069996 | 0.0 | 0.03 Other | | 0.009125 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4113 ave 4113 max 4113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127410 ave 127410 max 127410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127410 Ave neighs/atom = 63.705 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.412211147246, Press = 0.853354600761508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -23534.427 -23534.427 -23617.887 -23617.887 322.99785 322.99785 36577.821 36577.821 -533.05408 -533.05408 21000 -23528.245 -23528.245 -23615.039 -23615.039 335.90152 335.90152 36565.84 36565.84 319.71099 319.71099 Loop time of 205.024 on 1 procs for 1000 steps with 2000 atoms Performance: 0.421 ns/day, 56.951 hours/ns, 4.877 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.92 | 204.92 | 204.92 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021321 | 0.021321 | 0.021321 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.069861 | 0.069861 | 0.069861 | 0.0 | 0.03 Other | | 0.009009 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4096 ave 4096 max 4096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127526 ave 127526 max 127526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127526 Ave neighs/atom = 63.763 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.344473393561, Press = 1.44923444524482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -23528.245 -23528.245 -23615.039 -23615.039 335.90152 335.90152 36565.84 36565.84 319.71099 319.71099 22000 -23525.995 -23525.995 -23613.278 -23613.278 337.79704 337.79704 36558.417 36558.417 1113.5373 1113.5373 Loop time of 204.663 on 1 procs for 1000 steps with 2000 atoms Performance: 0.422 ns/day, 56.851 hours/ns, 4.886 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.56 | 204.56 | 204.56 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021312 | 0.021312 | 0.021312 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.06987 | 0.06987 | 0.06987 | 0.0 | 0.03 Other | | 0.009035 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4112 ave 4112 max 4112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127430 ave 127430 max 127430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127430 Ave neighs/atom = 63.715 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.212510612935, Press = -1.14600015150872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -23525.995 -23525.995 -23613.278 -23613.278 337.79704 337.79704 36558.417 36558.417 1113.5373 1113.5373 23000 -23529.388 -23529.388 -23618.375 -23618.375 344.38874 344.38874 36562.525 36562.525 448.64311 448.64311 Loop time of 205.34 on 1 procs for 1000 steps with 2000 atoms Performance: 0.421 ns/day, 57.039 hours/ns, 4.870 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.24 | 205.24 | 205.24 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021259 | 0.021259 | 0.021259 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.070114 | 0.070114 | 0.070114 | 0.0 | 0.03 Other | | 0.009096 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4112 ave 4112 max 4112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127390 ave 127390 max 127390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127390 Ave neighs/atom = 63.695 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.318145848711, Press = -4.77769870118723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -23529.388 -23529.388 -23618.375 -23618.375 344.38874 344.38874 36562.525 36562.525 448.64311 448.64311 24000 -23529.287 -23529.287 -23612.307 -23612.307 321.29659 321.29659 36587.879 36587.879 -727.59536 -727.59536 Loop time of 204.845 on 1 procs for 1000 steps with 2000 atoms Performance: 0.422 ns/day, 56.901 hours/ns, 4.882 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.74 | 204.74 | 204.74 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021285 | 0.021285 | 0.021285 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069922 | 0.069922 | 0.069922 | 0.0 | 0.03 Other | | 0.009079 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127508 ave 127508 max 127508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127508 Ave neighs/atom = 63.754 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.261739033948, Press = -2.61400830095796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -23529.287 -23529.287 -23612.307 -23612.307 321.29659 321.29659 36587.879 36587.879 -727.59536 -727.59536 25000 -23529.578 -23529.578 -23616.78 -23616.78 337.48179 337.48179 36546.859 36546.859 1697.625 1697.625 Loop time of 206.092 on 1 procs for 1000 steps with 2000 atoms Performance: 0.419 ns/day, 57.248 hours/ns, 4.852 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.99 | 205.99 | 205.99 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021177 | 0.021177 | 0.021177 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.070266 | 0.070266 | 0.070266 | 0.0 | 0.03 Other | | 0.009102 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4104 ave 4104 max 4104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127388 ave 127388 max 127388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127388 Ave neighs/atom = 63.694 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.353348437563, Press = -1.49510293869828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -23529.578 -23529.578 -23616.78 -23616.78 337.48179 337.48179 36546.859 36546.859 1697.625 1697.625 26000 -23527.144 -23527.144 -23612.692 -23612.692 331.07894 331.07894 36537.067 36537.067 2194.4369 2194.4369 Loop time of 207.491 on 1 procs for 1000 steps with 2000 atoms Performance: 0.416 ns/day, 57.636 hours/ns, 4.819 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.39 | 207.39 | 207.39 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021521 | 0.021521 | 0.021521 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.070487 | 0.070487 | 0.070487 | 0.0 | 0.03 Other | | 0.009136 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4100 ave 4100 max 4100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127488 ave 127488 max 127488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127488 Ave neighs/atom = 63.744 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.357157957467, Press = -2.76679406463355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -23527.144 -23527.144 -23612.692 -23612.692 331.07894 331.07894 36537.067 36537.067 2194.4369 2194.4369 27000 -23531.002 -23531.002 -23616.804 -23616.804 332.06367 332.06367 36569.814 36569.814 -92.489953 -92.489953 Loop time of 207.326 on 1 procs for 1000 steps with 2000 atoms Performance: 0.417 ns/day, 57.591 hours/ns, 4.823 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.23 | 207.23 | 207.23 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021323 | 0.021323 | 0.021323 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.070373 | 0.070373 | 0.070373 | 0.0 | 0.03 Other | | 0.009177 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4103 ave 4103 max 4103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127440 ave 127440 max 127440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127440 Ave neighs/atom = 63.72 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.36037042531, Press = -3.43515769557496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -23531.002 -23531.002 -23616.804 -23616.804 332.06367 332.06367 36569.814 36569.814 -92.489953 -92.489953 28000 -23524.731 -23524.731 -23611.524 -23611.524 335.89533 335.89533 36601.816 36601.816 -1413.9055 -1413.9055 Loop time of 206.707 on 1 procs for 1000 steps with 2000 atoms Performance: 0.418 ns/day, 57.419 hours/ns, 4.838 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.61 | 206.61 | 206.61 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021323 | 0.021323 | 0.021323 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.070359 | 0.070359 | 0.070359 | 0.0 | 0.03 Other | | 0.00919 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4105 ave 4105 max 4105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127516 ave 127516 max 127516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127516 Ave neighs/atom = 63.758 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.405833815831, Press = -1.99494460745231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -23524.731 -23524.731 -23611.524 -23611.524 335.89533 335.89533 36601.816 36601.816 -1413.9055 -1413.9055 29000 -23530.355 -23530.355 -23616.049 -23616.049 331.64565 331.64565 36581.998 36581.998 -652.49824 -652.49824 Loop time of 208.279 on 1 procs for 1000 steps with 2000 atoms Performance: 0.415 ns/day, 57.855 hours/ns, 4.801 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.18 | 208.18 | 208.18 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02136 | 0.02136 | 0.02136 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.070422 | 0.070422 | 0.070422 | 0.0 | 0.03 Other | | 0.009136 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4106 ave 4106 max 4106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127384 ave 127384 max 127384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127384 Ave neighs/atom = 63.692 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.438769164267, Press = -0.0468851264061077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -23530.355 -23530.355 -23616.049 -23616.049 331.64565 331.64565 36581.998 36581.998 -652.49824 -652.49824 30000 -23526.12 -23526.12 -23614.3 -23614.3 341.26458 341.26458 36551.333 36551.333 1261.6601 1261.6601 Loop time of 201.14 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.872 hours/ns, 4.972 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.04 | 201.04 | 201.04 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020957 | 0.020957 | 0.020957 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.069284 | 0.069284 | 0.069284 | 0.0 | 0.03 Other | | 0.008941 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095 ave 4095 max 4095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127474 ave 127474 max 127474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127474 Ave neighs/atom = 63.737 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.455523012044, Press = -1.06454309520493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -23526.12 -23526.12 -23614.3 -23614.3 341.26458 341.26458 36551.333 36551.333 1261.6601 1261.6601 31000 -23529.099 -23529.099 -23617.57 -23617.57 342.3954 342.3954 36584.798 36584.798 -470.08824 -470.08824 Loop time of 207.548 on 1 procs for 1000 steps with 2000 atoms Performance: 0.416 ns/day, 57.652 hours/ns, 4.818 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.45 | 207.45 | 207.45 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021196 | 0.021196 | 0.021196 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.070191 | 0.070191 | 0.070191 | 0.0 | 0.03 Other | | 0.009149 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127456 ave 127456 max 127456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127456 Ave neighs/atom = 63.728 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.452118887036, Press = -2.46394970909567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -23529.099 -23529.099 -23617.57 -23617.57 342.3954 342.3954 36584.798 36584.798 -470.08824 -470.08824 32000 -23529.797 -23529.797 -23615.811 -23615.811 332.88117 332.88117 36594.875 36594.875 -1251.3995 -1251.3995 Loop time of 203.121 on 1 procs for 1000 steps with 2000 atoms Performance: 0.425 ns/day, 56.422 hours/ns, 4.923 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.02 | 203.02 | 203.02 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020946 | 0.020946 | 0.020946 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.06957 | 0.06957 | 0.06957 | 0.0 | 0.03 Other | | 0.009 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4107 ave 4107 max 4107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127506 ave 127506 max 127506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127506 Ave neighs/atom = 63.753 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.425098170138, Press = -0.967225546775842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -23529.797 -23529.797 -23615.811 -23615.811 332.88117 332.88117 36594.875 36594.875 -1251.3995 -1251.3995 33000 -23534.745 -23534.745 -23620.987 -23620.987 333.76838 333.76838 36596.118 36596.118 -1635.5456 -1635.5456 Loop time of 205.387 on 1 procs for 1000 steps with 2000 atoms Performance: 0.421 ns/day, 57.052 hours/ns, 4.869 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.29 | 205.29 | 205.29 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021075 | 0.021075 | 0.021075 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.069808 | 0.069808 | 0.069808 | 0.0 | 0.03 Other | | 0.009058 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4103 ave 4103 max 4103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127406 ave 127406 max 127406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127406 Ave neighs/atom = 63.703 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.432742834602, Press = 0.552421658765296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -23534.745 -23534.745 -23620.987 -23620.987 333.76838 333.76838 36596.118 36596.118 -1635.5456 -1635.5456 34000 -23524.373 -23524.373 -23613.865 -23613.865 346.34573 346.34573 36574.248 36574.248 287.74729 287.74729 Loop time of 204.679 on 1 procs for 1000 steps with 2000 atoms Performance: 0.422 ns/day, 56.855 hours/ns, 4.886 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.58 | 204.58 | 204.58 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021172 | 0.021172 | 0.021172 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069923 | 0.069923 | 0.069923 | 0.0 | 0.03 Other | | 0.009117 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4111 ave 4111 max 4111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127500 ave 127500 max 127500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127500 Ave neighs/atom = 63.75 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.404975598757, Press = 0.442132655776672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -23524.373 -23524.373 -23613.865 -23613.865 346.34573 346.34573 36574.248 36574.248 287.74729 287.74729 35000 -23531.498 -23531.498 -23617.465 -23617.465 332.69836 332.69836 36550.156 36550.156 1109.5956 1109.5956 Loop time of 201.081 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.856 hours/ns, 4.973 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.98 | 200.98 | 200.98 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021126 | 0.021126 | 0.021126 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.069661 | 0.069661 | 0.069661 | 0.0 | 0.03 Other | | 0.008966 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4100 ave 4100 max 4100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127448 ave 127448 max 127448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127448 Ave neighs/atom = 63.724 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.442465255585, Press = 0.380254917167259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -23531.498 -23531.498 -23617.465 -23617.465 332.69836 332.69836 36550.156 36550.156 1109.5956 1109.5956 36000 -23526.606 -23526.606 -23616.407 -23616.407 347.54133 347.54133 36531.351 36531.351 2383.996 2383.996 Loop time of 203.715 on 1 procs for 1000 steps with 2000 atoms Performance: 0.424 ns/day, 56.587 hours/ns, 4.909 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.61 | 203.61 | 203.61 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021153 | 0.021153 | 0.021153 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069814 | 0.069814 | 0.069814 | 0.0 | 0.03 Other | | 0.009029 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4110 ave 4110 max 4110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127534 ave 127534 max 127534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127534 Ave neighs/atom = 63.767 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.459105084968, Press = -1.4626270075708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -23526.606 -23526.606 -23616.407 -23616.407 347.54133 347.54133 36531.351 36531.351 2383.996 2383.996 37000 -23533.728 -23533.728 -23618.532 -23618.532 328.19988 328.19988 36569.562 36569.562 26.117207 26.117207 Loop time of 200.928 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.813 hours/ns, 4.977 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.83 | 200.83 | 200.83 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021192 | 0.021192 | 0.021192 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.069425 | 0.069425 | 0.069425 | 0.0 | 0.03 Other | | 0.008989 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4109 ave 4109 max 4109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127466 ave 127466 max 127466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127466 Ave neighs/atom = 63.733 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.422284033283, Press = -2.21932074453954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -23533.728 -23533.728 -23618.532 -23618.532 328.19988 328.19988 36569.562 36569.562 26.117207 26.117207 38000 -23523.606 -23523.606 -23610.284 -23610.284 335.45154 335.45154 36636.612 36636.612 -3208.9572 -3208.9572 Loop time of 201.701 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.028 hours/ns, 4.958 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.6 | 201.6 | 201.6 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021125 | 0.021125 | 0.021125 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.069459 | 0.069459 | 0.069459 | 0.0 | 0.03 Other | | 0.009009 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4109 ave 4109 max 4109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127494 ave 127494 max 127494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127494 Ave neighs/atom = 63.747 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.469260041528, Press = -0.657190860942395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -23523.606 -23523.606 -23610.284 -23610.284 335.45154 335.45154 36636.612 36636.612 -3208.9572 -3208.9572 39000 -23529.441 -23529.441 -23616.724 -23616.724 337.79778 337.79778 36580.313 36580.313 -769.72488 -769.72488 Loop time of 202.045 on 1 procs for 1000 steps with 2000 atoms Performance: 0.428 ns/day, 56.124 hours/ns, 4.949 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.95 | 201.95 | 201.95 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020984 | 0.020984 | 0.020984 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.069602 | 0.069602 | 0.069602 | 0.0 | 0.03 Other | | 0.009042 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4105 ave 4105 max 4105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127332 ave 127332 max 127332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127332 Ave neighs/atom = 63.666 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.491270101596, Press = 1.61456753376611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -23529.441 -23529.441 -23616.724 -23616.724 337.79778 337.79778 36580.313 36580.313 -769.72488 -769.72488 40000 -23529.098 -23529.098 -23617.113 -23617.113 340.62669 340.62669 36560.567 36560.567 666.99633 666.99633 Loop time of 200.256 on 1 procs for 1000 steps with 2000 atoms Performance: 0.431 ns/day, 55.627 hours/ns, 4.994 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.16 | 200.16 | 200.16 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020995 | 0.020995 | 0.020995 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069334 | 0.069334 | 0.069334 | 0.0 | 0.03 Other | | 0.008962 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127472 ave 127472 max 127472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127472 Ave neighs/atom = 63.736 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.490542517513, Press = -0.140890587616075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -23529.098 -23529.098 -23617.113 -23617.113 340.62669 340.62669 36560.567 36560.567 666.99633 666.99633 41000 -23529.324 -23529.324 -23616.712 -23616.712 338.20185 338.20185 36550.615 36550.615 1102.8603 1102.8603 Loop time of 209.437 on 1 procs for 1000 steps with 2000 atoms Performance: 0.413 ns/day, 58.177 hours/ns, 4.775 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.34 | 209.34 | 209.34 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021365 | 0.021365 | 0.021365 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.071127 | 0.071127 | 0.071127 | 0.0 | 0.03 Other | | 0.009248 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4107 ave 4107 max 4107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127498 ave 127498 max 127498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127498 Ave neighs/atom = 63.749 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.525990794161, Press = -0.332480903736928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -23529.324 -23529.324 -23616.712 -23616.712 338.20185 338.20185 36550.615 36550.615 1102.8603 1102.8603 42000 -23530.106 -23530.106 -23615.998 -23615.998 332.40979 332.40979 36567.393 36567.393 96.016447 96.016447 Loop time of 200.387 on 1 procs for 1000 steps with 2000 atoms Performance: 0.431 ns/day, 55.663 hours/ns, 4.990 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.29 | 200.29 | 200.29 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020968 | 0.020968 | 0.020968 | 0.0 | 0.01 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.069269 | 0.069269 | 0.069269 | 0.0 | 0.03 Other | | 0.008991 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4103 ave 4103 max 4103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127500 ave 127500 max 127500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127500 Ave neighs/atom = 63.75 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.509505295231, Press = -1.88264782156859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -23530.106 -23530.106 -23615.998 -23615.998 332.40979 332.40979 36567.393 36567.393 96.016447 96.016447 43000 -23530.078 -23530.078 -23614.721 -23614.721 327.57426 327.57426 36626.09 36626.09 -2969.647 -2969.647 Loop time of 201.6 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 56.000 hours/ns, 4.960 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.5 | 201.5 | 201.5 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021095 | 0.021095 | 0.021095 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.069647 | 0.069647 | 0.069647 | 0.0 | 0.03 Other | | 0.008976 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4108 ave 4108 max 4108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127506 ave 127506 max 127506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127506 Ave neighs/atom = 63.753 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.549182384042, Press = -1.6911753861967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -23530.078 -23530.078 -23614.721 -23614.721 327.57426 327.57426 36626.09 36626.09 -2969.647 -2969.647 44000 -23528.87 -23528.87 -23616.832 -23616.832 340.42026 340.42026 36580.033 36580.033 -562.13057 -562.13057 Loop time of 201.337 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.927 hours/ns, 4.967 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.24 | 201.24 | 201.24 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021167 | 0.021167 | 0.021167 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069567 | 0.069567 | 0.069567 | 0.0 | 0.03 Other | | 0.008951 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4103 ave 4103 max 4103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127412 ave 127412 max 127412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127412 Ave neighs/atom = 63.706 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.537586281718, Press = -0.438567842142718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -23528.87 -23528.87 -23616.832 -23616.832 340.42026 340.42026 36580.033 36580.033 -562.13057 -562.13057 45000 -23526.751 -23526.751 -23612.364 -23612.364 331.33089 331.33089 36583.521 36583.521 -286.78388 -286.78388 Loop time of 200.417 on 1 procs for 1000 steps with 2000 atoms Performance: 0.431 ns/day, 55.671 hours/ns, 4.990 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.32 | 200.32 | 200.32 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021129 | 0.021129 | 0.021129 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.069694 | 0.069694 | 0.069694 | 0.0 | 0.03 Other | | 0.009035 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4109 ave 4109 max 4109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127454 ave 127454 max 127454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127454 Ave neighs/atom = 63.727 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.534609278601, Press = 0.0453512044915954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -23526.751 -23526.751 -23612.364 -23612.364 331.33089 331.33089 36583.521 36583.521 -286.78388 -286.78388 46000 -23533.655 -23533.655 -23617.675 -23617.675 325.16835 325.16835 36548.056 36548.056 834.93276 834.93276 Loop time of 202.859 on 1 procs for 1000 steps with 2000 atoms Performance: 0.426 ns/day, 56.350 hours/ns, 4.930 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.76 | 202.76 | 202.76 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021052 | 0.021052 | 0.021052 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069518 | 0.069518 | 0.069518 | 0.0 | 0.03 Other | | 0.00901 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4107 ave 4107 max 4107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127398 ave 127398 max 127398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127398 Ave neighs/atom = 63.699 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.481672007142, Press = -0.336157783643223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -23533.655 -23533.655 -23617.675 -23617.675 325.16835 325.16835 36548.056 36548.056 834.93276 834.93276 47000 -23528.88 -23528.88 -23616.391 -23616.391 338.6766 338.6766 36529.722 36529.722 2396.8954 2396.8954 Loop time of 200.415 on 1 procs for 1000 steps with 2000 atoms Performance: 0.431 ns/day, 55.671 hours/ns, 4.990 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.32 | 200.32 | 200.32 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021347 | 0.021347 | 0.021347 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.06933 | 0.06933 | 0.06933 | 0.0 | 0.03 Other | | 0.008974 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4112 ave 4112 max 4112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127530 ave 127530 max 127530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127530 Ave neighs/atom = 63.765 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.433806058292, Press = 0.0254988708450841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -23528.88 -23528.88 -23616.391 -23616.391 338.6766 338.6766 36529.722 36529.722 2396.8954 2396.8954 48000 -23531.327 -23531.327 -23616.5 -23616.5 329.62797 329.62797 36496.604 36496.604 4138.0246 4138.0246 Loop time of 201.391 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.942 hours/ns, 4.965 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.29 | 201.29 | 201.29 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021079 | 0.021079 | 0.021079 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069234 | 0.069234 | 0.069234 | 0.0 | 0.03 Other | | 0.008974 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4110 ave 4110 max 4110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127542 ave 127542 max 127542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127542 Ave neighs/atom = 63.771 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.399311857464, Press = -0.850808114680394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -23531.327 -23531.327 -23616.5 -23616.5 329.62797 329.62797 36496.604 36496.604 4138.0246 4138.0246 49000 -23528.729 -23528.729 -23616.529 -23616.529 339.7964 339.7964 36562.174 36562.174 568.11836 568.11836 Loop time of 199.179 on 1 procs for 1000 steps with 2000 atoms Performance: 0.434 ns/day, 55.327 hours/ns, 5.021 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.08 | 199.08 | 199.08 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020999 | 0.020999 | 0.020999 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069271 | 0.069271 | 0.069271 | 0.0 | 0.03 Other | | 0.00894 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4114 ave 4114 max 4114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127546 ave 127546 max 127546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127546 Ave neighs/atom = 63.773 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.366228137537, Press = -1.66166635494715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -23528.729 -23528.729 -23616.529 -23616.529 339.7964 339.7964 36562.174 36562.174 568.11836 568.11836 50000 -23532.605 -23532.605 -23617.563 -23617.563 328.79386 328.79386 36556.929 36556.929 766.4793 766.4793 Loop time of 204.937 on 1 procs for 1000 steps with 2000 atoms Performance: 0.422 ns/day, 56.927 hours/ns, 4.880 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.84 | 204.84 | 204.84 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020975 | 0.020975 | 0.020975 | 0.0 | 0.01 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.070004 | 0.070004 | 0.070004 | 0.0 | 0.03 Other | | 0.009047 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4108 ave 4108 max 4108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127494 ave 127494 max 127494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127494 Ave neighs/atom = 63.747 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.30836388068, Press = -0.717492648434614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -23532.605 -23532.605 -23617.563 -23617.563 328.79386 328.79386 36556.929 36556.929 766.4793 766.4793 51000 -23530.148 -23530.148 -23616.554 -23616.554 334.39788 334.39788 36568.901 36568.901 123.63275 123.63275 Loop time of 201.602 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 56.000 hours/ns, 4.960 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.5 | 201.5 | 201.5 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020962 | 0.020962 | 0.020962 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069476 | 0.069476 | 0.069476 | 0.0 | 0.03 Other | | 0.008976 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127480 ave 127480 max 127480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127480 Ave neighs/atom = 63.74 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.304547326926, Press = -1.34721808080872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -23530.148 -23530.148 -23616.554 -23616.554 334.39788 334.39788 36568.901 36568.901 123.63275 123.63275 52000 -23526.371 -23526.371 -23611.19 -23611.19 328.25771 328.25771 36605.376 36605.376 -1489.9962 -1489.9962 Loop time of 201.594 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.998 hours/ns, 4.960 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.49 | 201.49 | 201.49 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020947 | 0.020947 | 0.020947 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.06951 | 0.06951 | 0.06951 | 0.0 | 0.03 Other | | 0.009002 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4111 ave 4111 max 4111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127448 ave 127448 max 127448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127448 Ave neighs/atom = 63.724 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.304860233572, Press = -0.533511348124041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -23526.371 -23526.371 -23611.19 -23611.19 328.25771 328.25771 36605.376 36605.376 -1489.9962 -1489.9962 53000 -23534.761 -23534.761 -23617.077 -23617.077 318.57078 318.57078 36623.906 36623.906 -3036.1161 -3036.1161 Loop time of 205.914 on 1 procs for 1000 steps with 2000 atoms Performance: 0.420 ns/day, 57.198 hours/ns, 4.856 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.81 | 205.81 | 205.81 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021037 | 0.021037 | 0.021037 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.070061 | 0.070061 | 0.070061 | 0.0 | 0.03 Other | | 0.009044 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4111 ave 4111 max 4111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127414 ave 127414 max 127414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127414 Ave neighs/atom = 63.707 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.288316243313, Press = 1.15382951758638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -23534.761 -23534.761 -23617.077 -23617.077 318.57078 318.57078 36623.906 36623.906 -3036.1161 -3036.1161 54000 -23529.174 -23529.174 -23614.863 -23614.863 331.62499 331.62499 36584.345 36584.345 -851.38967 -851.38967 Loop time of 201.367 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.935 hours/ns, 4.966 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.27 | 201.27 | 201.27 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021037 | 0.021037 | 0.021037 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.069615 | 0.069615 | 0.069615 | 0.0 | 0.03 Other | | 0.009047 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4108 ave 4108 max 4108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127502 ave 127502 max 127502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127502 Ave neighs/atom = 63.751 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.220068963829, Press = 0.463725258909445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -23529.174 -23529.174 -23614.863 -23614.863 331.62499 331.62499 36584.345 36584.345 -851.38967 -851.38967 55000 -23529.59 -23529.59 -23615.688 -23615.688 333.20551 333.20551 36584.628 36584.628 -788.26378 -788.26378 Loop time of 203.408 on 1 procs for 1000 steps with 2000 atoms Performance: 0.425 ns/day, 56.502 hours/ns, 4.916 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.31 | 203.31 | 203.31 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021053 | 0.021053 | 0.021053 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.069667 | 0.069667 | 0.069667 | 0.0 | 0.03 Other | | 0.008894 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4105 ave 4105 max 4105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127458 ave 127458 max 127458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127458 Ave neighs/atom = 63.729 Neighbor list builds = 0 Dangerous builds = 0 if "${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 36572.8509535579 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0