# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.070110480487348*${_u_distance} variable latticeconst_converted equal 4.070110480487348*1 lattice fcc ${latticeconst_converted} lattice fcc 4.07011048048735 Lattice spacing in x,y,z = 4.07011 4.07011 4.07011 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.7011 40.7011 40.7011) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000482082 secs variable mass_converted equal 196.96655*${_u_mass} variable mass_converted equal 196.96655*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_GrocholaRusso_2005_Au__MO_557267801129_000 pair_coeff * * Au mass 1 ${mass_converted} mass 1 196.96655 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 67424.6334437106 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67424.6334437106/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67424.6334437106/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 67424.6334437106/(1*1*${_u_distance}) variable V0_metal equal 67424.6334437106/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 67424.6334437106*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 67424.6334437106 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15566.016 -15566.016 -15696.872 -15696.872 253.15 253.15 67424.633 67424.633 2072.9212 2072.9212 1000 -15423.222 -15423.222 -15559.602 -15559.602 263.8373 263.8373 67586.7 67586.7 440.97381 440.97381 Loop time of 15.0925 on 1 procs for 1000 steps with 4000 atoms Performance: 5.725 ns/day, 4.192 hours/ns, 66.258 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.612 | 14.612 | 14.612 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07987 | 0.07987 | 0.07987 | 0.0 | 0.53 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.38137 | 0.38137 | 0.38137 | 0.0 | 2.53 Other | | 0.0197 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15423.222 -15423.222 -15559.602 -15559.602 263.8373 263.8373 67586.7 67586.7 440.97381 440.97381 2000 -15436.826 -15436.826 -15568.188 -15568.188 254.12957 254.12957 67578.165 67578.165 244.1224 244.1224 Loop time of 17.6995 on 1 procs for 1000 steps with 4000 atoms Performance: 4.881 ns/day, 4.917 hours/ns, 56.499 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.322 | 17.322 | 17.322 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079334 | 0.079334 | 0.079334 | 0.0 | 0.45 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.27812 | 0.27812 | 0.27812 | 0.0 | 1.57 Other | | 0.01984 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372804 ave 372804 max 372804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372804 Ave neighs/atom = 93.201 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15436.826 -15436.826 -15568.188 -15568.188 254.12957 254.12957 67578.165 67578.165 244.1224 244.1224 3000 -15432.959 -15432.959 -15566.178 -15566.178 257.72252 257.72252 67604.573 67604.573 -547.67979 -547.67979 Loop time of 17.6509 on 1 procs for 1000 steps with 4000 atoms Performance: 4.895 ns/day, 4.903 hours/ns, 56.654 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.234 | 17.234 | 17.234 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059406 | 0.059406 | 0.059406 | 0.0 | 0.34 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.33754 | 0.33754 | 0.33754 | 0.0 | 1.91 Other | | 0.01964 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 370598 ave 370598 max 370598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 370598 Ave neighs/atom = 92.6495 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15432.959 -15432.959 -15566.178 -15566.178 257.72252 257.72252 67604.573 67604.573 -547.67979 -547.67979 4000 -15432.866 -15432.866 -15563.376 -15563.376 252.48045 252.48045 67512.937 67512.937 2198.615 2198.615 Loop time of 18.6419 on 1 procs for 1000 steps with 4000 atoms Performance: 4.635 ns/day, 5.178 hours/ns, 53.643 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.312 | 18.312 | 18.312 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092161 | 0.092161 | 0.092161 | 0.0 | 0.49 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.21786 | 0.21786 | 0.21786 | 0.0 | 1.17 Other | | 0.01973 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371314 ave 371314 max 371314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371314 Ave neighs/atom = 92.8285 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15432.866 -15432.866 -15563.376 -15563.376 252.48045 252.48045 67512.937 67512.937 2198.615 2198.615 5000 -15433.958 -15433.958 -15565.364 -15565.364 254.2136 254.2136 67637.849 67637.849 -1403.2109 -1403.2109 Loop time of 20.7036 on 1 procs for 1000 steps with 4000 atoms Performance: 4.173 ns/day, 5.751 hours/ns, 48.301 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.18 | 20.18 | 20.18 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099624 | 0.099624 | 0.099624 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34467 | 0.34467 | 0.34467 | 0.0 | 1.66 Other | | 0.07977 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372780 ave 372780 max 372780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372780 Ave neighs/atom = 93.195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.766014065723, Press = 243.750936691521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15433.958 -15433.958 -15565.364 -15565.364 254.2136 254.2136 67637.849 67637.849 -1403.2109 -1403.2109 6000 -15434.26 -15434.26 -15566.499 -15566.499 255.82518 255.82518 67565.614 67565.614 675.90199 675.90199 Loop time of 21.1034 on 1 procs for 1000 steps with 4000 atoms Performance: 4.094 ns/day, 5.862 hours/ns, 47.386 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.634 | 20.634 | 20.634 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039446 | 0.039446 | 0.039446 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.37056 | 0.37056 | 0.37056 | 0.0 | 1.76 Other | | 0.0596 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 370552 ave 370552 max 370552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 370552 Ave neighs/atom = 92.638 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.489122897406, Press = 12.7795617805876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15434.26 -15434.26 -15566.499 -15566.499 255.82518 255.82518 67565.614 67565.614 675.90199 675.90199 7000 -15432.253 -15432.253 -15563.362 -15563.362 253.63822 253.63822 67604.232 67604.232 -218.48261 -218.48261 Loop time of 20.9468 on 1 procs for 1000 steps with 4000 atoms Performance: 4.125 ns/day, 5.819 hours/ns, 47.740 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.491 | 20.491 | 20.491 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059765 | 0.059765 | 0.059765 | 0.0 | 0.29 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.31753 | 0.31753 | 0.31753 | 0.0 | 1.52 Other | | 0.07887 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371350 ave 371350 max 371350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371350 Ave neighs/atom = 92.8375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.171174527162, Press = 18.6522360663374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15432.253 -15432.253 -15563.362 -15563.362 253.63822 253.63822 67604.232 67604.232 -218.48261 -218.48261 8000 -15433.781 -15433.781 -15563.127 -15563.127 250.22731 250.22731 67598.4 67598.4 -148.03565 -148.03565 Loop time of 21.2132 on 1 procs for 1000 steps with 4000 atoms Performance: 4.073 ns/day, 5.893 hours/ns, 47.141 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.74 | 20.74 | 20.74 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079463 | 0.079463 | 0.079463 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36415 | 0.36415 | 0.36415 | 0.0 | 1.72 Other | | 0.0298 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371500 ave 371500 max 371500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371500 Ave neighs/atom = 92.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.448831368875, Press = 0.694315345138503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15433.781 -15433.781 -15563.127 -15563.127 250.22731 250.22731 67598.4 67598.4 -148.03565 -148.03565 9000 -15432.934 -15432.934 -15564.948 -15564.948 255.39014 255.39014 67561.053 67561.053 857.85662 857.85662 Loop time of 20.2926 on 1 procs for 1000 steps with 4000 atoms Performance: 4.258 ns/day, 5.637 hours/ns, 49.279 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.727 | 19.727 | 19.727 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060097 | 0.060097 | 0.060097 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46528 | 0.46528 | 0.46528 | 0.0 | 2.29 Other | | 0.04 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371250 ave 371250 max 371250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371250 Ave neighs/atom = 92.8125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.204105208527, Press = 12.7453333610195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15432.934 -15432.934 -15564.948 -15564.948 255.39014 255.39014 67561.053 67561.053 857.85662 857.85662 10000 -15433.169 -15433.169 -15565.071 -15565.071 255.17342 255.17342 67659.212 67659.212 -1860.0492 -1860.0492 Loop time of 20.5202 on 1 procs for 1000 steps with 4000 atoms Performance: 4.210 ns/day, 5.700 hours/ns, 48.732 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.954 | 19.954 | 19.954 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079623 | 0.079623 | 0.079623 | 0.0 | 0.39 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.44614 | 0.44614 | 0.44614 | 0.0 | 2.17 Other | | 0.0399 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371318 ave 371318 max 371318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371318 Ave neighs/atom = 92.8295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.292728131955, Press = -0.503440208971448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15433.169 -15433.169 -15565.071 -15565.071 255.17342 255.17342 67659.212 67659.212 -1860.0492 -1860.0492 11000 -15431.158 -15431.158 -15565.449 -15565.449 259.79361 259.79361 67548.479 67548.479 1351.2985 1351.2985 Loop time of 20.5618 on 1 procs for 1000 steps with 4000 atoms Performance: 4.202 ns/day, 5.712 hours/ns, 48.634 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.091 | 20.091 | 20.091 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089316 | 0.089316 | 0.089316 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3618 | 0.3618 | 0.3618 | 0.0 | 1.76 Other | | 0.01937 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 370186 ave 370186 max 370186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 370186 Ave neighs/atom = 92.5465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.356314214224, Press = 3.52264048825683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15431.158 -15431.158 -15565.449 -15565.449 259.79361 259.79361 67548.479 67548.479 1351.2985 1351.2985 12000 -15432.404 -15432.404 -15564.028 -15564.028 254.63563 254.63563 67605.761 67605.761 -251.4633 -251.4633 Loop time of 20.2132 on 1 procs for 1000 steps with 4000 atoms Performance: 4.274 ns/day, 5.615 hours/ns, 49.473 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.684 | 19.684 | 19.684 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14039 | 0.14039 | 0.14039 | 0.0 | 0.69 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34848 | 0.34848 | 0.34848 | 0.0 | 1.72 Other | | 0.03993 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371440 ave 371440 max 371440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371440 Ave neighs/atom = 92.86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.490017824631, Press = 5.20420675937059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15432.404 -15432.404 -15564.028 -15564.028 254.63563 254.63563 67605.761 67605.761 -251.4633 -251.4633 13000 -15435.96 -15435.96 -15565.66 -15565.66 250.91354 250.91354 67588.019 67588.019 11.270013 11.270013 Loop time of 19.5496 on 1 procs for 1000 steps with 4000 atoms Performance: 4.420 ns/day, 5.430 hours/ns, 51.152 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.128 | 19.128 | 19.128 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079879 | 0.079879 | 0.079879 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28187 | 0.28187 | 0.28187 | 0.0 | 1.44 Other | | 0.06004 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 370786 ave 370786 max 370786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 370786 Ave neighs/atom = 92.6965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.485310626908, Press = 3.67502590573774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15435.96 -15435.96 -15565.66 -15565.66 250.91354 250.91354 67588.019 67588.019 11.270013 11.270013 14000 -15431.351 -15431.351 -15563.344 -15563.344 255.34824 255.34824 67589.474 67589.474 197.01663 197.01663 Loop time of 19.8778 on 1 procs for 1000 steps with 4000 atoms Performance: 4.347 ns/day, 5.522 hours/ns, 50.307 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.352 | 19.352 | 19.352 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099609 | 0.099609 | 0.099609 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40626 | 0.40626 | 0.40626 | 0.0 | 2.04 Other | | 0.01985 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371146 ave 371146 max 371146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371146 Ave neighs/atom = 92.7865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.540372975944, Press = 1.26579070412904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15431.351 -15431.351 -15563.344 -15563.344 255.34824 255.34824 67589.474 67589.474 197.01663 197.01663 15000 -15430.871 -15430.871 -15560.519 -15560.519 250.81212 250.81212 67595.921 67595.921 49.127624 49.127624 Loop time of 17.774 on 1 procs for 1000 steps with 4000 atoms Performance: 4.861 ns/day, 4.937 hours/ns, 56.262 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.37 | 17.37 | 17.37 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060176 | 0.060176 | 0.060176 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32434 | 0.32434 | 0.32434 | 0.0 | 1.82 Other | | 0.01992 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371646 ave 371646 max 371646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371646 Ave neighs/atom = 92.9115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.469986988626, Press = 4.94429232243593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15430.871 -15430.871 -15560.519 -15560.519 250.81212 250.81212 67595.921 67595.921 49.127624 49.127624 16000 -15433.661 -15433.661 -15565.56 -15565.56 255.16729 255.16729 67598.732 67598.732 -288.05184 -288.05184 Loop time of 17.4031 on 1 procs for 1000 steps with 4000 atoms Performance: 4.965 ns/day, 4.834 hours/ns, 57.461 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.059 | 17.059 | 17.059 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059897 | 0.059897 | 0.059897 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24428 | 0.24428 | 0.24428 | 0.0 | 1.40 Other | | 0.04002 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372350 ave 372350 max 372350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372350 Ave neighs/atom = 93.0875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.488410418716, Press = -0.678552241740503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15433.661 -15433.661 -15565.56 -15565.56 255.16729 255.16729 67598.732 67598.732 -288.05184 -288.05184 17000 -15428.465 -15428.465 -15563.295 -15563.295 260.8382 260.8382 67542.07 67542.07 1573.6876 1573.6876 Loop time of 17.806 on 1 procs for 1000 steps with 4000 atoms Performance: 4.852 ns/day, 4.946 hours/ns, 56.161 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.29 | 17.29 | 17.29 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11986 | 0.11986 | 0.11986 | 0.0 | 0.67 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35626 | 0.35626 | 0.35626 | 0.0 | 2.00 Other | | 0.03991 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371058 ave 371058 max 371058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371058 Ave neighs/atom = 92.7645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.456817982797, Press = 3.98216581041478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15428.465 -15428.465 -15563.295 -15563.295 260.8382 260.8382 67542.07 67542.07 1573.6876 1573.6876 18000 -15434.429 -15434.429 -15564.922 -15564.922 252.44797 252.44797 67614.609 67614.609 -756.7693 -756.7693 Loop time of 14.7872 on 1 procs for 1000 steps with 4000 atoms Performance: 5.843 ns/day, 4.108 hours/ns, 67.626 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.474 | 14.474 | 14.474 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039396 | 0.039396 | 0.039396 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25381 | 0.25381 | 0.25381 | 0.0 | 1.72 Other | | 0.01987 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372434 ave 372434 max 372434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372434 Ave neighs/atom = 93.1085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.50458631284, Press = 1.5722526757104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15434.429 -15434.429 -15564.922 -15564.922 252.44797 252.44797 67614.609 67614.609 -756.7693 -756.7693 19000 -15436.175 -15436.175 -15565.387 -15565.387 249.97055 249.97055 67570.556 67570.556 512.32413 512.32413 Loop time of 15.7911 on 1 procs for 1000 steps with 4000 atoms Performance: 5.471 ns/day, 4.386 hours/ns, 63.327 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.408 | 15.408 | 15.408 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059856 | 0.059856 | 0.059856 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28364 | 0.28364 | 0.28364 | 0.0 | 1.80 Other | | 0.04003 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371212 ave 371212 max 371212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371212 Ave neighs/atom = 92.803 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.440510879409, Press = 1.38622984087562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15436.175 -15436.175 -15565.387 -15565.387 249.97055 249.97055 67570.556 67570.556 512.32413 512.32413 20000 -15431.659 -15431.659 -15562.29 -15562.29 252.71396 252.71396 67626.888 67626.888 -757.61702 -757.61702 Loop time of 16.0619 on 1 procs for 1000 steps with 4000 atoms Performance: 5.379 ns/day, 4.462 hours/ns, 62.259 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.638 | 15.638 | 15.638 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039644 | 0.039644 | 0.039644 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36425 | 0.36425 | 0.36425 | 0.0 | 2.27 Other | | 0.01997 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371332 ave 371332 max 371332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371332 Ave neighs/atom = 92.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.46725622571, Press = 2.46102494980916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15431.659 -15431.659 -15562.29 -15562.29 252.71396 252.71396 67626.888 67626.888 -757.61702 -757.61702 21000 -15433.004 -15433.004 -15562.56 -15562.56 250.63585 250.63585 67581.145 67581.145 275.55808 275.55808 Loop time of 15.9559 on 1 procs for 1000 steps with 4000 atoms Performance: 5.415 ns/day, 4.432 hours/ns, 62.673 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.533 | 15.533 | 15.533 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039422 | 0.039422 | 0.039422 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32205 | 0.32205 | 0.32205 | 0.0 | 2.02 Other | | 0.06095 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371228 ave 371228 max 371228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371228 Ave neighs/atom = 92.807 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.525555038318, Press = -0.0219615806911221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15433.004 -15433.004 -15562.56 -15562.56 250.63585 250.63585 67581.145 67581.145 275.55808 275.55808 22000 -15433.131 -15433.131 -15564.963 -15564.963 255.0382 255.0382 67581.59 67581.59 228.18269 228.18269 Loop time of 14.1453 on 1 procs for 1000 steps with 4000 atoms Performance: 6.108 ns/day, 3.929 hours/ns, 70.695 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.788 | 13.788 | 13.788 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060089 | 0.060089 | 0.060089 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2572 | 0.2572 | 0.2572 | 0.0 | 1.82 Other | | 0.03989 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372000 ave 372000 max 372000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372000 Ave neighs/atom = 93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.498765287701, Press = 2.82061346697191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15433.131 -15433.131 -15564.963 -15564.963 255.0382 255.0382 67581.59 67581.59 228.18269 228.18269 23000 -15437.742 -15437.742 -15567.979 -15567.979 251.95347 251.95347 67613.808 67613.808 -772.90701 -772.90701 Loop time of 12.2653 on 1 procs for 1000 steps with 4000 atoms Performance: 7.044 ns/day, 3.407 hours/ns, 81.531 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.019 | 12.019 | 12.019 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040164 | 0.040164 | 0.040164 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18585 | 0.18585 | 0.18585 | 0.0 | 1.52 Other | | 0.01989 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371542 ave 371542 max 371542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371542 Ave neighs/atom = 92.8855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.406152281077, Press = -0.209001198094754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15437.742 -15437.742 -15567.979 -15567.979 251.95347 251.95347 67613.808 67613.808 -772.90701 -772.90701 24000 -15433.858 -15433.858 -15563.929 -15563.929 251.63153 251.63153 67520.773 67520.773 2105.001 2105.001 Loop time of 14.1835 on 1 procs for 1000 steps with 4000 atoms Performance: 6.092 ns/day, 3.940 hours/ns, 70.504 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.812 | 13.812 | 13.812 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058937 | 0.058937 | 0.058937 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23159 | 0.23159 | 0.23159 | 0.0 | 1.63 Other | | 0.08141 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 370664 ave 370664 max 370664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 370664 Ave neighs/atom = 92.666 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.307551902543, Press = 3.22209899834908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15433.858 -15433.858 -15563.929 -15563.929 251.63153 251.63153 67520.773 67520.773 2105.001 2105.001 25000 -15433.092 -15433.092 -15563.005 -15563.005 251.32496 251.32496 67625.563 67625.563 -1085.0202 -1085.0202 Loop time of 14.6817 on 1 procs for 1000 steps with 4000 atoms Performance: 5.885 ns/day, 4.078 hours/ns, 68.112 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.336 | 14.336 | 14.336 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0397 | 0.0397 | 0.0397 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28579 | 0.28579 | 0.28579 | 0.0 | 1.95 Other | | 0.01978 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372732 ave 372732 max 372732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372732 Ave neighs/atom = 93.183 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.331755462635, Press = 1.38871713162558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15433.092 -15433.092 -15563.005 -15563.005 251.32496 251.32496 67625.563 67625.563 -1085.0202 -1085.0202 26000 -15432.008 -15432.008 -15563.544 -15563.544 254.46573 254.46573 67589.87 67589.87 134.02015 134.02015 Loop time of 12.5844 on 1 procs for 1000 steps with 4000 atoms Performance: 6.866 ns/day, 3.496 hours/ns, 79.464 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.317 | 12.317 | 12.317 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039804 | 0.039804 | 0.039804 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20803 | 0.20803 | 0.20803 | 0.0 | 1.65 Other | | 0.01993 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371426 ave 371426 max 371426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371426 Ave neighs/atom = 92.8565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.302044872037, Press = 0.514867119013541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15432.008 -15432.008 -15563.544 -15563.544 254.46573 254.46573 67589.87 67589.87 134.02015 134.02015 27000 -15433.673 -15433.673 -15566.164 -15566.164 256.31303 256.31303 67589.328 67589.328 38.088987 38.088987 Loop time of 11.1453 on 1 procs for 1000 steps with 4000 atoms Performance: 7.752 ns/day, 3.096 hours/ns, 89.724 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.881 | 10.881 | 10.881 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059795 | 0.059795 | 0.059795 | 0.0 | 0.54 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.18437 | 0.18437 | 0.18437 | 0.0 | 1.65 Other | | 0.01995 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371376 ave 371376 max 371376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371376 Ave neighs/atom = 92.844 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.320486233779, Press = 1.42562905237707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15433.673 -15433.673 -15566.164 -15566.164 256.31303 256.31303 67589.328 67589.328 38.088987 38.088987 28000 -15432.573 -15432.573 -15565.254 -15565.254 256.68081 256.68081 67626.931 67626.931 -1001.1842 -1001.1842 Loop time of 14.3048 on 1 procs for 1000 steps with 4000 atoms Performance: 6.040 ns/day, 3.974 hours/ns, 69.906 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.856 | 13.856 | 13.856 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079962 | 0.079962 | 0.079962 | 0.0 | 0.56 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33371 | 0.33371 | 0.33371 | 0.0 | 2.33 Other | | 0.03481 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 370996 ave 370996 max 370996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 370996 Ave neighs/atom = 92.749 Neighbor list builds = 0 Dangerous builds = 0 if "${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" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 67591.1652955323 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0