# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.855312585830688*${_u_distance} variable latticeconst_converted equal 2.855312585830688*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85531258583069 Lattice spacing in x,y,z = 2.85531 2.85531 2.85531 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5531 28.5531 28.5531) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000314951 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23278.8208966776 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.8208966776/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.8208966776/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.8208966776/(1*1*${_u_distance}) variable V0_metal equal 23278.8208966776/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23278.8208966776*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23278.8208966776 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.956 | 4.956 | 4.956 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7939.8816 -7939.8816 -8025.9646 -8025.9646 333.15 333.15 23278.821 23278.821 3949.7046 3949.7046 1000 -7849.0844 -7849.0844 -7928.4086 -7928.4086 306.99299 306.99299 23435.274 23435.274 -1399.6631 -1399.6631 Loop time of 39.9644 on 1 procs for 1000 steps with 2000 atoms Performance: 2.162 ns/day, 11.101 hours/ns, 25.022 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.197 | 39.197 | 39.197 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22498 | 0.22498 | 0.22498 | 0.0 | 0.56 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.49794 | 0.49794 | 0.49794 | 0.0 | 1.25 Other | | 0.04466 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 456000 ave 456000 max 456000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456000 Ave neighs/atom = 228 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7849.0844 -7849.0844 -7928.4086 -7928.4086 306.99299 306.99299 23435.274 23435.274 -1399.6631 -1399.6631 2000 -7848.8708 -7848.8708 -7935.5806 -7935.5806 335.57574 335.57574 23397.314 23397.314 709.29214 709.29214 Loop time of 41.4413 on 1 procs for 1000 steps with 2000 atoms Performance: 2.085 ns/day, 11.511 hours/ns, 24.131 timesteps/s 27.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.94 | 40.94 | 40.94 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13853 | 0.13853 | 0.13853 | 0.0 | 0.33 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.31797 | 0.31797 | 0.31797 | 0.0 | 0.77 Other | | 0.0445 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5656 ave 5656 max 5656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432412 ave 432412 max 432412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432412 Ave neighs/atom = 216.206 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7848.8708 -7848.8708 -7935.5806 -7935.5806 335.57574 335.57574 23397.314 23397.314 709.29214 709.29214 3000 -7849.6352 -7849.6352 -7934.8198 -7934.8198 329.67314 329.67314 23419.096 23419.096 -691.39403 -691.39403 Loop time of 41.1082 on 1 procs for 1000 steps with 2000 atoms Performance: 2.102 ns/day, 11.419 hours/ns, 24.326 timesteps/s 27.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.412 | 40.412 | 40.412 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18316 | 0.18316 | 0.18316 | 0.0 | 0.45 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.4992 | 0.4992 | 0.4992 | 0.0 | 1.21 Other | | 0.01406 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5623 ave 5623 max 5623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434712 ave 434712 max 434712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434712 Ave neighs/atom = 217.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7849.6352 -7849.6352 -7934.8198 -7934.8198 329.67314 329.67314 23419.096 23419.096 -691.39403 -691.39403 4000 -7848.5034 -7848.5034 -7936.1197 -7936.1197 339.08434 339.08434 23410.868 23410.868 143.03019 143.03019 Loop time of 39.4699 on 1 procs for 1000 steps with 2000 atoms Performance: 2.189 ns/day, 10.964 hours/ns, 25.336 timesteps/s 29.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.853 | 38.853 | 38.853 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079183 | 0.079183 | 0.079183 | 0.0 | 0.20 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.52247 | 0.52247 | 0.52247 | 0.0 | 1.32 Other | | 0.01524 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5658 ave 5658 max 5658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433060 ave 433060 max 433060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433060 Ave neighs/atom = 216.53 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7848.5034 -7848.5034 -7936.1197 -7936.1197 339.08434 339.08434 23410.868 23410.868 143.03019 143.03019 5000 -7850.0201 -7850.0201 -7935.9604 -7935.9604 332.59811 332.59811 23429.289 23429.289 -948.09935 -948.09935 Loop time of 41.3503 on 1 procs for 1000 steps with 2000 atoms Performance: 2.089 ns/day, 11.486 hours/ns, 24.184 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.657 | 40.657 | 40.657 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21018 | 0.21018 | 0.21018 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.46885 | 0.46885 | 0.46885 | 0.0 | 1.13 Other | | 0.01457 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5666 ave 5666 max 5666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433980 ave 433980 max 433980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433980 Ave neighs/atom = 216.99 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.675200351067, Press = -299.986890597533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7850.0201 -7850.0201 -7935.9604 -7935.9604 332.59811 332.59811 23429.289 23429.289 -948.09935 -948.09935 6000 -7847.5433 -7847.5433 -7934.988 -7934.988 338.41969 338.41969 23423.66 23423.66 -783.7159 -783.7159 Loop time of 38.5628 on 1 procs for 1000 steps with 2000 atoms Performance: 2.241 ns/day, 10.712 hours/ns, 25.932 timesteps/s 29.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.097 | 38.097 | 38.097 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13867 | 0.13867 | 0.13867 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.31308 | 0.31308 | 0.31308 | 0.0 | 0.81 Other | | 0.01411 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5617 ave 5617 max 5617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432686 ave 432686 max 432686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432686 Ave neighs/atom = 216.343 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.600229027327, Press = 26.9457082045311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7847.5433 -7847.5433 -7934.988 -7934.988 338.41969 338.41969 23423.66 23423.66 -783.7159 -783.7159 7000 -7851.0698 -7851.0698 -7935.5596 -7935.5596 326.9843 326.9843 23397.486 23397.486 1214.1377 1214.1377 Loop time of 37.7843 on 1 procs for 1000 steps with 2000 atoms Performance: 2.287 ns/day, 10.496 hours/ns, 26.466 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.469 | 37.469 | 37.469 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068778 | 0.068778 | 0.068778 | 0.0 | 0.18 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20269 | 0.20269 | 0.20269 | 0.0 | 0.54 Other | | 0.04413 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432860 ave 432860 max 432860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432860 Ave neighs/atom = 216.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.785816767225, Press = -29.8470940917948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7851.0698 -7851.0698 -7935.5596 -7935.5596 326.9843 326.9843 23397.486 23397.486 1214.1377 1214.1377 8000 -7849.2716 -7849.2716 -7935.336 -7935.336 333.07787 333.07787 23436.82 23436.82 -1509.4384 -1509.4384 Loop time of 38.6421 on 1 procs for 1000 steps with 2000 atoms Performance: 2.236 ns/day, 10.734 hours/ns, 25.879 timesteps/s 29.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.057 | 38.057 | 38.057 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16825 | 0.16825 | 0.16825 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.3626 | 0.3626 | 0.3626 | 0.0 | 0.94 Other | | 0.05403 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434778 ave 434778 max 434778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434778 Ave neighs/atom = 217.389 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.246233596954, Press = 16.8233102599074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7849.2716 -7849.2716 -7935.336 -7935.336 333.07787 333.07787 23436.82 23436.82 -1509.4384 -1509.4384 9000 -7846.9763 -7846.9763 -7934.8619 -7934.8619 340.12645 340.12645 23390.6 23390.6 1794.127 1794.127 Loop time of 36.1765 on 1 procs for 1000 steps with 2000 atoms Performance: 2.388 ns/day, 10.049 hours/ns, 27.642 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.628 | 35.628 | 35.628 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058854 | 0.058854 | 0.058854 | 0.0 | 0.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.3449 | 0.3449 | 0.3449 | 0.0 | 0.95 Other | | 0.1444 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5668 ave 5668 max 5668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432302 ave 432302 max 432302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432302 Ave neighs/atom = 216.151 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.259784958718, Press = -3.06224378066161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7846.9763 -7846.9763 -7934.8619 -7934.8619 340.12645 340.12645 23390.6 23390.6 1794.127 1794.127 10000 -7851.2586 -7851.2586 -7935.7929 -7935.7929 327.15669 327.15669 23451.826 23451.826 -2669.847 -2669.847 Loop time of 33.5651 on 1 procs for 1000 steps with 2000 atoms Performance: 2.574 ns/day, 9.324 hours/ns, 29.793 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.977 | 32.977 | 32.977 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23992 | 0.23992 | 0.23992 | 0.0 | 0.71 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.33416 | 0.33416 | 0.33416 | 0.0 | 1.00 Other | | 0.0139 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5654 ave 5654 max 5654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435340 ave 435340 max 435340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435340 Ave neighs/atom = 217.67 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.683164046156, Press = -7.03255074469132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7851.2586 -7851.2586 -7935.7929 -7935.7929 327.15669 327.15669 23451.826 23451.826 -2669.847 -2669.847 11000 -7844.1131 -7844.1131 -7933.4612 -7933.4612 345.78623 345.78623 23373.441 23373.441 3451.585 3451.585 Loop time of 35.8039 on 1 procs for 1000 steps with 2000 atoms Performance: 2.413 ns/day, 9.946 hours/ns, 27.930 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.459 | 35.459 | 35.459 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080741 | 0.080741 | 0.080741 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24925 | 0.24925 | 0.24925 | 0.0 | 0.70 Other | | 0.01482 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5618 ave 5618 max 5618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 431162 ave 431162 max 431162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431162 Ave neighs/atom = 215.581 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.234459252273, Press = 13.8195102843618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7844.1131 -7844.1131 -7933.4612 -7933.4612 345.78623 345.78623 23373.441 23373.441 3451.585 3451.585 12000 -7849.1395 -7849.1395 -7937.1401 -7937.1401 340.57129 340.57129 23422.307 23422.307 -448.04966 -448.04966 Loop time of 35.4478 on 1 procs for 1000 steps with 2000 atoms Performance: 2.437 ns/day, 9.847 hours/ns, 28.210 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.057 | 35.057 | 35.057 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08044 | 0.08044 | 0.08044 | 0.0 | 0.23 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.25544 | 0.25544 | 0.25544 | 0.0 | 0.72 Other | | 0.05532 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5688 ave 5688 max 5688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436356 ave 436356 max 436356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436356 Ave neighs/atom = 218.178 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.266208472751, Press = -8.80426220221493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7849.1395 -7849.1395 -7937.1401 -7937.1401 340.57129 340.57129 23422.307 23422.307 -448.04966 -448.04966 13000 -7852.9878 -7852.9878 -7934.9364 -7934.9364 317.14939 317.14939 23406.88 23406.88 404.91153 404.91153 Loop time of 29.5798 on 1 procs for 1000 steps with 2000 atoms Performance: 2.921 ns/day, 8.217 hours/ns, 33.807 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.174 | 29.174 | 29.174 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11846 | 0.11846 | 0.11846 | 0.0 | 0.40 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27265 | 0.27265 | 0.27265 | 0.0 | 0.92 Other | | 0.01481 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5620 ave 5620 max 5620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433148 ave 433148 max 433148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433148 Ave neighs/atom = 216.574 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.303286098681, Press = 2.77220313148061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7852.9878 -7852.9878 -7934.9364 -7934.9364 317.14939 317.14939 23406.88 23406.88 404.91153 404.91153 14000 -7849.1044 -7849.1044 -7932.0523 -7932.0523 321.01702 321.01702 23407.141 23407.141 662.7376 662.7376 Loop time of 31.7263 on 1 procs for 1000 steps with 2000 atoms Performance: 2.723 ns/day, 8.813 hours/ns, 31.520 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.333 | 31.333 | 31.333 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16125 | 0.16125 | 0.16125 | 0.0 | 0.51 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19638 | 0.19638 | 0.19638 | 0.0 | 0.62 Other | | 0.03554 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5652 ave 5652 max 5652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433892 ave 433892 max 433892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433892 Ave neighs/atom = 216.946 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.813795612826, Press = -2.80716315658087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7849.1044 -7849.1044 -7932.0523 -7932.0523 321.01702 321.01702 23407.141 23407.141 662.7376 662.7376 15000 -7852.6987 -7852.6987 -7935.218 -7935.218 319.35837 319.35837 23419.62 23419.62 -304.76392 -304.76392 Loop time of 31.821 on 1 procs for 1000 steps with 2000 atoms Performance: 2.715 ns/day, 8.839 hours/ns, 31.426 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.416 | 31.416 | 31.416 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11829 | 0.11829 | 0.11829 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21253 | 0.21253 | 0.21253 | 0.0 | 0.67 Other | | 0.07375 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5663 ave 5663 max 5663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434070 ave 434070 max 434070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434070 Ave neighs/atom = 217.035 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.82791888867, Press = -1.59572131555732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7852.6987 -7852.6987 -7935.218 -7935.218 319.35837 319.35837 23419.62 23419.62 -304.76392 -304.76392 16000 -7847.7618 -7847.7618 -7935.3904 -7935.3904 339.13166 339.13166 23382.334 23382.334 2017.3964 2017.3964 Loop time of 34.9271 on 1 procs for 1000 steps with 2000 atoms Performance: 2.474 ns/day, 9.702 hours/ns, 28.631 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.582 | 34.582 | 34.582 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097978 | 0.097978 | 0.097978 | 0.0 | 0.28 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.23361 | 0.23361 | 0.23361 | 0.0 | 0.67 Other | | 0.01377 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5598 ave 5598 max 5598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433218 ave 433218 max 433218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433218 Ave neighs/atom = 216.609 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.69376488921, Press = 2.87401902250586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7847.7618 -7847.7618 -7935.3904 -7935.3904 339.13166 339.13166 23382.334 23382.334 2017.3964 2017.3964 17000 -7853.5113 -7853.5113 -7938.814 -7938.814 330.13045 330.13045 23433.48 23433.48 -1583.0325 -1583.0325 Loop time of 35.0732 on 1 procs for 1000 steps with 2000 atoms Performance: 2.463 ns/day, 9.743 hours/ns, 28.512 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.608 | 34.608 | 34.608 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17844 | 0.17844 | 0.17844 | 0.0 | 0.51 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2529 | 0.2529 | 0.2529 | 0.0 | 0.72 Other | | 0.0338 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5680 ave 5680 max 5680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435828 ave 435828 max 435828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435828 Ave neighs/atom = 217.914 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.527025568031, Press = -4.96606998239407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7853.5113 -7853.5113 -7938.814 -7938.814 330.13045 330.13045 23433.48 23433.48 -1583.0325 -1583.0325 18000 -7849.9263 -7849.9263 -7933.7129 -7933.7129 324.26305 324.26305 23407.525 23407.525 321.70466 321.70466 Loop time of 33.8141 on 1 procs for 1000 steps with 2000 atoms Performance: 2.555 ns/day, 9.393 hours/ns, 29.573 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.35 | 33.35 | 33.35 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13782 | 0.13782 | 0.13782 | 0.0 | 0.41 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27214 | 0.27214 | 0.27214 | 0.0 | 0.80 Other | | 0.05385 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5666 ave 5666 max 5666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432290 ave 432290 max 432290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432290 Ave neighs/atom = 216.145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.588736252101, Press = 2.13354105070639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7849.9263 -7849.9263 -7933.7129 -7933.7129 324.26305 324.26305 23407.525 23407.525 321.70466 321.70466 19000 -7847.5549 -7847.5549 -7934.3478 -7934.3478 335.89749 335.89749 23417.354 23417.354 31.186293 31.186293 Loop time of 33.6328 on 1 procs for 1000 steps with 2000 atoms Performance: 2.569 ns/day, 9.342 hours/ns, 29.733 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.15 | 33.15 | 33.15 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19819 | 0.19819 | 0.19819 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25112 | 0.25112 | 0.25112 | 0.0 | 0.75 Other | | 0.03395 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5678 ave 5678 max 5678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433884 ave 433884 max 433884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433884 Ave neighs/atom = 216.942 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.575188824741, Press = -2.01864877746479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7847.5549 -7847.5549 -7934.3478 -7934.3478 335.89749 335.89749 23417.354 23417.354 31.186293 31.186293 20000 -7850.9429 -7850.9429 -7935.0127 -7935.0127 325.35889 325.35889 23428.798 23428.798 -946.97212 -946.97212 Loop time of 31.7891 on 1 procs for 1000 steps with 2000 atoms Performance: 2.718 ns/day, 8.830 hours/ns, 31.457 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.405 | 31.405 | 31.405 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1597 | 0.1597 | 0.1597 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19067 | 0.19067 | 0.19067 | 0.0 | 0.60 Other | | 0.03344 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5636 ave 5636 max 5636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433320 ave 433320 max 433320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433320 Ave neighs/atom = 216.66 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.461177596065, Press = 3.4796665724989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7850.9429 -7850.9429 -7935.0127 -7935.0127 325.35889 325.35889 23428.798 23428.798 -946.97212 -946.97212 21000 -7848.5157 -7848.5157 -7935.9942 -7935.9942 338.55076 338.55076 23385.544 23385.544 1977.343 1977.343 Loop time of 30.4541 on 1 procs for 1000 steps with 2000 atoms Performance: 2.837 ns/day, 8.459 hours/ns, 32.836 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.04 | 30.04 | 30.04 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047516 | 0.047516 | 0.047516 | 0.0 | 0.16 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.35256 | 0.35256 | 0.35256 | 0.0 | 1.16 Other | | 0.0139 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5619 ave 5619 max 5619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432638 ave 432638 max 432638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432638 Ave neighs/atom = 216.319 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.28999942406, Press = -4.82743185624522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7848.5157 -7848.5157 -7935.9942 -7935.9942 338.55076 338.55076 23385.544 23385.544 1977.343 1977.343 22000 -7851.5502 -7851.5502 -7936.9507 -7936.9507 330.50885 330.50885 23441.607 23441.607 -2101.0127 -2101.0127 Loop time of 31.2157 on 1 procs for 1000 steps with 2000 atoms Performance: 2.768 ns/day, 8.671 hours/ns, 32.035 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.796 | 30.796 | 30.796 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098135 | 0.098135 | 0.098135 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26783 | 0.26783 | 0.26783 | 0.0 | 0.86 Other | | 0.05383 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5644 ave 5644 max 5644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435446 ave 435446 max 435446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435446 Ave neighs/atom = 217.723 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.289795116284, Press = 2.55196147203392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7851.5502 -7851.5502 -7936.9507 -7936.9507 330.50885 330.50885 23441.607 23441.607 -2101.0127 -2101.0127 23000 -7848.2553 -7848.2553 -7936.0124 -7936.0124 339.62908 339.62908 23394.74 23394.74 1134.0387 1134.0387 Loop time of 31.5251 on 1 procs for 1000 steps with 2000 atoms Performance: 2.741 ns/day, 8.757 hours/ns, 31.721 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.132 | 31.132 | 31.132 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16769 | 0.16769 | 0.16769 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21185 | 0.21185 | 0.21185 | 0.0 | 0.67 Other | | 0.01378 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5627 ave 5627 max 5627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 431848 ave 431848 max 431848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431848 Ave neighs/atom = 215.924 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.333228819331, Press = 0.0404939145021201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7848.2553 -7848.2553 -7936.0124 -7936.0124 339.62908 339.62908 23394.74 23394.74 1134.0387 1134.0387 24000 -7851.6445 -7851.6445 -7936.902 -7936.902 329.95538 329.95538 23417.767 23417.767 -698.35989 -698.35989 Loop time of 30.6927 on 1 procs for 1000 steps with 2000 atoms Performance: 2.815 ns/day, 8.526 hours/ns, 32.581 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.269 | 30.269 | 30.269 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097918 | 0.097918 | 0.097918 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31199 | 0.31199 | 0.31199 | 0.0 | 1.02 Other | | 0.01366 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5656 ave 5656 max 5656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434880 ave 434880 max 434880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434880 Ave neighs/atom = 217.44 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.334874332407, Press = -0.547806932912261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7851.6445 -7851.6445 -7936.902 -7936.902 329.95538 329.95538 23417.767 23417.767 -698.35989 -698.35989 25000 -7846.8178 -7846.8178 -7935.3063 -7935.3063 342.45957 342.45957 23414.375 23414.375 76.841554 76.841554 Loop time of 32.1455 on 1 procs for 1000 steps with 2000 atoms Performance: 2.688 ns/day, 8.929 hours/ns, 31.109 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.737 | 31.737 | 31.737 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14019 | 0.14019 | 0.14019 | 0.0 | 0.44 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.2541 | 0.2541 | 0.2541 | 0.0 | 0.79 Other | | 0.01423 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5657 ave 5657 max 5657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433396 ave 433396 max 433396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433396 Ave neighs/atom = 216.698 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.389858031596, Press = 0.341559279664487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7846.8178 -7846.8178 -7935.3063 -7935.3063 342.45957 342.45957 23414.375 23414.375 76.841554 76.841554 26000 -7849.9822 -7849.9822 -7935.8778 -7935.8778 332.42478 332.42478 23410.217 23410.217 47.125947 47.125947 Loop time of 29.675 on 1 procs for 1000 steps with 2000 atoms Performance: 2.912 ns/day, 8.243 hours/ns, 33.698 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.231 | 29.231 | 29.231 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2181 | 0.2181 | 0.2181 | 0.0 | 0.73 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19155 | 0.19155 | 0.19155 | 0.0 | 0.65 Other | | 0.034 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5624 ave 5624 max 5624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433748 ave 433748 max 433748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433748 Ave neighs/atom = 216.874 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.431718410544, Press = -3.00029502805344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7849.9822 -7849.9822 -7935.8778 -7935.8778 332.42478 332.42478 23410.217 23410.217 47.125947 47.125947 27000 -7852.1704 -7852.1704 -7936.675 -7936.675 327.04187 327.04187 23453.838 23453.838 -2811.0154 -2811.0154 Loop time of 28.0627 on 1 procs for 1000 steps with 2000 atoms Performance: 3.079 ns/day, 7.795 hours/ns, 35.635 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.646 | 27.646 | 27.646 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096408 | 0.096408 | 0.096408 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28686 | 0.28686 | 0.28686 | 0.0 | 1.02 Other | | 0.03348 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5643 ave 5643 max 5643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434042 ave 434042 max 434042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434042 Ave neighs/atom = 217.021 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.471086728358, Press = 3.3359332962288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7852.1704 -7852.1704 -7936.675 -7936.675 327.04187 327.04187 23453.838 23453.838 -2811.0154 -2811.0154 28000 -7847.4586 -7847.4586 -7933.8957 -7933.8957 334.52065 334.52065 23383.774 23383.774 2491.1693 2491.1693 Loop time of 24.5756 on 1 procs for 1000 steps with 2000 atoms Performance: 3.516 ns/day, 6.827 hours/ns, 40.691 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.089 | 24.089 | 24.089 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07785 | 0.07785 | 0.07785 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.32648 | 0.32648 | 0.32648 | 0.0 | 1.33 Other | | 0.08198 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5673 ave 5673 max 5673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 431186 ave 431186 max 431186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431186 Ave neighs/atom = 215.593 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.558875272089, Press = -3.12090671521643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7847.4586 -7847.4586 -7933.8957 -7933.8957 334.52065 334.52065 23383.774 23383.774 2491.1693 2491.1693 29000 -7850.3929 -7850.3929 -7936.4426 -7936.4426 333.02119 333.02119 23443.395 23443.395 -1651.3253 -1651.3253 Loop time of 24.3616 on 1 procs for 1000 steps with 2000 atoms Performance: 3.547 ns/day, 6.767 hours/ns, 41.048 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.029 | 24.029 | 24.029 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12818 | 0.12818 | 0.12818 | 0.0 | 0.53 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17079 | 0.17079 | 0.17079 | 0.0 | 0.70 Other | | 0.03346 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5662 ave 5662 max 5662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435686 ave 435686 max 435686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435686 Ave neighs/atom = 217.843 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.657951808173, Press = 0.391002692617647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7850.3929 -7850.3929 -7936.4426 -7936.4426 333.02119 333.02119 23443.395 23443.395 -1651.3253 -1651.3253 30000 -7849.2317 -7849.2317 -7935.8386 -7935.8386 335.17767 335.17767 23395.305 23395.305 1345.7211 1345.7211 Loop time of 25.1478 on 1 procs for 1000 steps with 2000 atoms Performance: 3.436 ns/day, 6.985 hours/ns, 39.765 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.882 | 24.882 | 24.882 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11744 | 0.11744 | 0.11744 | 0.0 | 0.47 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.135 | 0.135 | 0.135 | 0.0 | 0.54 Other | | 0.01371 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5633 ave 5633 max 5633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 431780 ave 431780 max 431780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431780 Ave neighs/atom = 215.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.689452377358, Press = -0.490068500062254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7849.2317 -7849.2317 -7935.8386 -7935.8386 335.17767 335.17767 23395.305 23395.305 1345.7211 1345.7211 31000 -7847.3508 -7847.3508 -7932.1536 -7932.1536 328.19539 328.19539 23446.413 23446.413 -1987.7803 -1987.7803 Loop time of 22.7243 on 1 procs for 1000 steps with 2000 atoms Performance: 3.802 ns/day, 6.312 hours/ns, 44.006 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.422 | 22.422 | 22.422 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037247 | 0.037247 | 0.037247 | 0.0 | 0.16 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25165 | 0.25165 | 0.25165 | 0.0 | 1.11 Other | | 0.01349 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5636 ave 5636 max 5636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434990 ave 434990 max 434990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434990 Ave neighs/atom = 217.495 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.605594626344, Press = -0.476234167510017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7847.3508 -7847.3508 -7932.1536 -7932.1536 328.19539 328.19539 23446.413 23446.413 -1987.7803 -1987.7803 32000 -7850.0834 -7850.0834 -7935.5481 -7935.5481 330.75711 330.75711 23384.329 23384.329 2523.9349 2523.9349 Loop time of 22.5045 on 1 procs for 1000 steps with 2000 atoms Performance: 3.839 ns/day, 6.251 hours/ns, 44.435 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.243 | 22.243 | 22.243 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056736 | 0.056736 | 0.056736 | 0.0 | 0.25 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1713 | 0.1713 | 0.1713 | 0.0 | 0.76 Other | | 0.03373 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5602 ave 5602 max 5602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 431642 ave 431642 max 431642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431642 Ave neighs/atom = 215.821 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.629739714502, Press = 1.64653273573199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7850.0834 -7850.0834 -7935.5481 -7935.5481 330.75711 330.75711 23384.329 23384.329 2523.9349 2523.9349 33000 -7844.9381 -7844.9381 -7931.6958 -7931.6958 335.76162 335.76162 23456.787 23456.787 -2475.3065 -2475.3065 Loop time of 22.1802 on 1 procs for 1000 steps with 2000 atoms Performance: 3.895 ns/day, 6.161 hours/ns, 45.085 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.818 | 21.818 | 21.818 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056941 | 0.056941 | 0.056941 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2916 | 0.2916 | 0.2916 | 0.0 | 1.31 Other | | 0.0135 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5618 ave 5618 max 5618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435714 ave 435714 max 435714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435714 Ave neighs/atom = 217.857 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.698671067896, Press = -4.44207146957206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7844.9381 -7844.9381 -7931.6958 -7931.6958 335.76162 335.76162 23456.787 23456.787 -2475.3065 -2475.3065 34000 -7850.0292 -7850.0292 -7932.7562 -7932.7562 320.16213 320.16213 23408.42 23408.42 639.65889 639.65889 Loop time of 22.2641 on 1 procs for 1000 steps with 2000 atoms Performance: 3.881 ns/day, 6.184 hours/ns, 44.915 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.96 | 21.96 | 21.96 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097792 | 0.097792 | 0.097792 | 0.0 | 0.44 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15217 | 0.15217 | 0.15217 | 0.0 | 0.68 Other | | 0.05395 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5599 ave 5599 max 5599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 431266 ave 431266 max 431266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431266 Ave neighs/atom = 215.633 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.814621853602, Press = 1.68043028035828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7850.0292 -7850.0292 -7932.7562 -7932.7562 320.16213 320.16213 23408.42 23408.42 639.65889 639.65889 35000 -7844.2752 -7844.2752 -7932.2457 -7932.2457 340.45476 340.45476 23412.292 23412.292 754.87321 754.87321 Loop time of 20.1241 on 1 procs for 1000 steps with 2000 atoms Performance: 4.293 ns/day, 5.590 hours/ns, 49.692 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.922 | 19.922 | 19.922 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077445 | 0.077445 | 0.077445 | 0.0 | 0.38 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.11121 | 0.11121 | 0.11121 | 0.0 | 0.55 Other | | 0.01363 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5645 ave 5645 max 5645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433942 ave 433942 max 433942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433942 Ave neighs/atom = 216.971 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.906160931746, Press = -1.33964770133896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7844.2752 -7844.2752 -7932.2457 -7932.2457 340.45476 340.45476 23412.292 23412.292 754.87321 754.87321 36000 -7850.8649 -7850.8649 -7935.2175 -7935.2175 326.45315 326.45315 23416.067 23416.067 160.96773 160.96773 Loop time of 21.9754 on 1 procs for 1000 steps with 2000 atoms Performance: 3.932 ns/day, 6.104 hours/ns, 45.505 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.675 | 21.675 | 21.675 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11688 | 0.11688 | 0.11688 | 0.0 | 0.53 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17018 | 0.17018 | 0.17018 | 0.0 | 0.77 Other | | 0.013 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5667 ave 5667 max 5667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433626 ave 433626 max 433626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433626 Ave neighs/atom = 216.813 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.955464867747, Press = 0.761161277353144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7850.8649 -7850.8649 -7935.2175 -7935.2175 326.45315 326.45315 23416.067 23416.067 160.96773 160.96773 37000 -7850.4763 -7850.4763 -7935.4409 -7935.4409 328.82183 328.82183 23406.4 23406.4 628.53177 628.53177 Loop time of 19.2192 on 1 procs for 1000 steps with 2000 atoms Performance: 4.496 ns/day, 5.339 hours/ns, 52.031 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.035 | 19.035 | 19.035 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057817 | 0.057817 | 0.057817 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11273 | 0.11273 | 0.11273 | 0.0 | 0.59 Other | | 0.01353 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5647 ave 5647 max 5647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433706 ave 433706 max 433706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433706 Ave neighs/atom = 216.853 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.848845315683, Press = -0.989506606178827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7850.4763 -7850.4763 -7935.4409 -7935.4409 328.82183 328.82183 23406.4 23406.4 628.53177 628.53177 38000 -7847.8816 -7847.8816 -7934.737 -7934.737 336.13914 336.13914 23430.775 23430.775 -832.58018 -832.58018 Loop time of 21.63 on 1 procs for 1000 steps with 2000 atoms Performance: 3.994 ns/day, 6.008 hours/ns, 46.232 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.366 | 21.366 | 21.366 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097579 | 0.097579 | 0.097579 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15255 | 0.15255 | 0.15255 | 0.0 | 0.71 Other | | 0.01356 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434066 ave 434066 max 434066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434066 Ave neighs/atom = 217.033 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.884567934282, Press = -0.936098628218585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7847.8816 -7847.8816 -7934.737 -7934.737 336.13914 336.13914 23430.775 23430.775 -832.58018 -832.58018 39000 -7845.7588 -7845.7588 -7935.7444 -7935.7444 348.25345 348.25345 23400.87 23400.87 1272.5944 1272.5944 Loop time of 20.8206 on 1 procs for 1000 steps with 2000 atoms Performance: 4.150 ns/day, 5.783 hours/ns, 48.029 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.508 | 20.508 | 20.508 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12589 | 0.12589 | 0.12589 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17314 | 0.17314 | 0.17314 | 0.0 | 0.83 Other | | 0.01354 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5613 ave 5613 max 5613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432454 ave 432454 max 432454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432454 Ave neighs/atom = 216.227 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.923182575441, Press = 0.302450283916318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7845.7588 -7845.7588 -7935.7444 -7935.7444 348.25345 348.25345 23400.87 23400.87 1272.5944 1272.5944 40000 -7849.9981 -7849.9981 -7936.045 -7936.045 333.01036 333.01036 23409.67 23409.67 415.21124 415.21124 Loop time of 21.6327 on 1 procs for 1000 steps with 2000 atoms Performance: 3.994 ns/day, 6.009 hours/ns, 46.226 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.354 | 21.354 | 21.354 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05598 | 0.05598 | 0.05598 | 0.0 | 0.26 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.16905 | 0.16905 | 0.16905 | 0.0 | 0.78 Other | | 0.05354 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5613 ave 5613 max 5613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434460 ave 434460 max 434460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434460 Ave neighs/atom = 217.23 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.007694764607, Press = -2.19686797460095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7849.9981 -7849.9981 -7936.045 -7936.045 333.01036 333.01036 23409.67 23409.67 415.21124 415.21124 41000 -7848.1353 -7848.1353 -7934.6092 -7934.6092 334.66268 334.66268 23436.697 23436.697 -1333.4323 -1333.4323 Loop time of 21.5403 on 1 procs for 1000 steps with 2000 atoms Performance: 4.011 ns/day, 5.983 hours/ns, 46.425 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.24 | 21.24 | 21.24 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056028 | 0.056028 | 0.056028 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19143 | 0.19143 | 0.19143 | 0.0 | 0.89 Other | | 0.05322 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5618 ave 5618 max 5618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433882 ave 433882 max 433882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433882 Ave neighs/atom = 216.941 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.060700095022, Press = 1.05012191286318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7848.1353 -7848.1353 -7934.6092 -7934.6092 334.66268 334.66268 23436.697 23436.697 -1333.4323 -1333.4323 42000 -7849.8085 -7849.8085 -7933.1459 -7933.1459 322.52425 322.52425 23385.216 23385.216 2543.1559 2543.1559 Loop time of 19.9377 on 1 procs for 1000 steps with 2000 atoms Performance: 4.334 ns/day, 5.538 hours/ns, 50.156 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.739 | 19.739 | 19.739 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076411 | 0.076411 | 0.076411 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1093 | 0.1093 | 0.1093 | 0.0 | 0.55 Other | | 0.0133 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5652 ave 5652 max 5652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432156 ave 432156 max 432156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432156 Ave neighs/atom = 216.078 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.00024443641, Press = -1.37660535487812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7849.8085 -7849.8085 -7933.1459 -7933.1459 322.52425 322.52425 23385.216 23385.216 2543.1559 2543.1559 43000 -7847.9511 -7847.9511 -7933.6667 -7933.6667 331.72801 331.72801 23459.221 23459.221 -2707.9473 -2707.9473 Loop time of 20.7613 on 1 procs for 1000 steps with 2000 atoms Performance: 4.162 ns/day, 5.767 hours/ns, 48.167 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.501 | 20.501 | 20.501 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056808 | 0.056808 | 0.056808 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19007 | 0.19007 | 0.19007 | 0.0 | 0.92 Other | | 0.01346 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5654 ave 5654 max 5654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435814 ave 435814 max 435814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435814 Ave neighs/atom = 217.907 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.007113079338, Press = -0.481931436775944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7847.9511 -7847.9511 -7933.6667 -7933.6667 331.72801 331.72801 23459.221 23459.221 -2707.9473 -2707.9473 44000 -7850.4467 -7850.4467 -7935.8175 -7935.8175 330.39373 330.39373 23380.123 23380.123 2587.6185 2587.6185 Loop time of 20.7768 on 1 procs for 1000 steps with 2000 atoms Performance: 4.158 ns/day, 5.771 hours/ns, 48.131 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.558 | 20.558 | 20.558 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057889 | 0.057889 | 0.057889 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14776 | 0.14776 | 0.14776 | 0.0 | 0.71 Other | | 0.01302 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5619 ave 5619 max 5619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 431100 ave 431100 max 431100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431100 Ave neighs/atom = 215.55 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.038866235867, Press = -0.678742663694862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7850.4467 -7850.4467 -7935.8175 -7935.8175 330.39373 330.39373 23380.123 23380.123 2587.6185 2587.6185 45000 -7852.3405 -7852.3405 -7936.9112 -7936.9112 327.29751 327.29751 23426.009 23426.009 -1110.2124 -1110.2124 Loop time of 19.6673 on 1 procs for 1000 steps with 2000 atoms Performance: 4.393 ns/day, 5.463 hours/ns, 50.846 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.381 | 19.381 | 19.381 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076154 | 0.076154 | 0.076154 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17739 | 0.17739 | 0.17739 | 0.0 | 0.90 Other | | 0.03314 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5665 ave 5665 max 5665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435642 ave 435642 max 435642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435642 Ave neighs/atom = 217.821 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.06940623576, Press = -0.482558410477898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7852.3405 -7852.3405 -7936.9112 -7936.9112 327.29751 327.29751 23426.009 23426.009 -1110.2124 -1110.2124 46000 -7848.5111 -7848.5111 -7934.884 -7934.884 334.27234 334.27234 23406.119 23406.119 995.93937 995.93937 Loop time of 16.704 on 1 procs for 1000 steps with 2000 atoms Performance: 5.172 ns/day, 4.640 hours/ns, 59.866 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.546 | 16.546 | 16.546 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057563 | 0.057563 | 0.057563 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.087707 | 0.087707 | 0.087707 | 0.0 | 0.53 Other | | 0.01303 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5628 ave 5628 max 5628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432928 ave 432928 max 432928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432928 Ave neighs/atom = 216.464 Neighbor list builds = 0 Dangerous builds = 0 if "${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 23415.6757490662 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0