# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.614958965778353*${_u_distance} variable latticeconst_converted equal 3.614958965778353*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61495896577835 Lattice spacing in x,y,z = 3.61496 3.61496 3.61496 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.1496 36.1496 36.1496) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000485897 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Cu__MO_759493141826_000 pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47240.0246599372 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47240.0246599372/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47240.0246599372/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47240.0246599372/(1*1*${_u_distance}) variable V0_metal equal 47240.0246599372/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47240.0246599372*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47240.0246599372 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14008.447 -14008.447 -14159.979 -14159.979 293.15 293.15 47240.025 47240.025 3427.5672 3427.5672 1000 -13835.777 -13835.777 -13992.214 -13992.214 302.63853 302.63853 48630.167 48630.167 -2809.575 -2809.575 Loop time of 25.4165 on 1 procs for 1000 steps with 4000 atoms Performance: 3.399 ns/day, 7.060 hours/ns, 39.344 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.91 | 24.91 | 24.91 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071788 | 0.071788 | 0.071788 | 0.0 | 0.28 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.39309 | 0.39309 | 0.39309 | 0.0 | 1.55 Other | | 0.04119 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13835.777 -13835.777 -13992.214 -13992.214 302.63853 302.63853 48630.167 48630.167 -2809.575 -2809.575 2000 -13853.712 -13853.712 -14001.056 -14001.056 285.048 285.048 48468.632 48468.632 -402.49742 -402.49742 Loop time of 26.0477 on 1 procs for 1000 steps with 4000 atoms Performance: 3.317 ns/day, 7.235 hours/ns, 38.391 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.49 | 25.49 | 25.49 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1028 | 0.1028 | 0.1028 | 0.0 | 0.39 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.43363 | 0.43363 | 0.43363 | 0.0 | 1.66 Other | | 0.02134 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618974 ave 618974 max 618974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618974 Ave neighs/atom = 154.744 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13853.712 -13853.712 -14001.056 -14001.056 285.048 285.048 48468.632 48468.632 -402.49742 -402.49742 3000 -13843.376 -13843.376 -13997.188 -13997.188 297.55903 297.55903 48507.371 48507.371 -458.92998 -458.92998 Loop time of 26.7606 on 1 procs for 1000 steps with 4000 atoms Performance: 3.229 ns/day, 7.433 hours/ns, 37.368 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.334 | 26.334 | 26.334 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093071 | 0.093071 | 0.093071 | 0.0 | 0.35 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.29196 | 0.29196 | 0.29196 | 0.0 | 1.09 Other | | 0.04149 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622030 ave 622030 max 622030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622030 Ave neighs/atom = 155.507 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13843.376 -13843.376 -13997.188 -13997.188 297.55903 297.55903 48507.371 48507.371 -458.92998 -458.92998 4000 -13849.313 -13849.313 -13998.106 -13998.106 287.85092 287.85092 48536.219 48536.219 -1563.9849 -1563.9849 Loop time of 23.7765 on 1 procs for 1000 steps with 4000 atoms Performance: 3.634 ns/day, 6.605 hours/ns, 42.058 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.319 | 23.319 | 23.319 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15309 | 0.15309 | 0.15309 | 0.0 | 0.64 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.28295 | 0.28295 | 0.28295 | 0.0 | 1.19 Other | | 0.02113 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621464 ave 621464 max 621464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621464 Ave neighs/atom = 155.366 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13849.313 -13849.313 -13998.106 -13998.106 287.85092 287.85092 48536.219 48536.219 -1563.9849 -1563.9849 5000 -13845.069 -13845.069 -13996.746 -13996.746 293.42969 293.42969 48463.439 48463.439 719.68455 719.68455 Loop time of 26.8562 on 1 procs for 1000 steps with 4000 atoms Performance: 3.217 ns/day, 7.460 hours/ns, 37.235 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.204 | 26.204 | 26.204 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17676 | 0.17676 | 0.17676 | 0.0 | 0.66 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45422 | 0.45422 | 0.45422 | 0.0 | 1.69 Other | | 0.02116 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620656 ave 620656 max 620656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620656 Ave neighs/atom = 155.164 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.711479681638, Press = -69.2590627787984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13845.069 -13845.069 -13996.746 -13996.746 293.42969 293.42969 48463.439 48463.439 719.68455 719.68455 6000 -13849.327 -13849.327 -13998.77 -13998.77 289.10911 289.10911 48475.2 48475.2 -113.00772 -113.00772 Loop time of 24.5484 on 1 procs for 1000 steps with 4000 atoms Performance: 3.520 ns/day, 6.819 hours/ns, 40.736 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.137 | 24.137 | 24.137 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11289 | 0.11289 | 0.11289 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27723 | 0.27723 | 0.27723 | 0.0 | 1.13 Other | | 0.02122 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622408 ave 622408 max 622408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622408 Ave neighs/atom = 155.602 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.862709752465, Press = -35.4508347288865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13849.327 -13849.327 -13998.77 -13998.77 289.10911 289.10911 48475.2 48475.2 -113.00772 -113.00772 7000 -13844.095 -13844.095 -13994.464 -13994.464 290.89861 290.89861 48480.225 48480.225 563.38514 563.38514 Loop time of 24.4902 on 1 procs for 1000 steps with 4000 atoms Performance: 3.528 ns/day, 6.803 hours/ns, 40.833 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.008 | 24.008 | 24.008 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11286 | 0.11286 | 0.11286 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30831 | 0.30831 | 0.30831 | 0.0 | 1.26 Other | | 0.06112 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622298 ave 622298 max 622298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622298 Ave neighs/atom = 155.575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.180543152219, Press = 7.16681265911906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13844.095 -13844.095 -13994.464 -13994.464 290.89861 290.89861 48480.225 48480.225 563.38514 563.38514 8000 -13849.411 -13849.411 -14000.48 -14000.48 292.25322 292.25322 48519.945 48519.945 -1511.9198 -1511.9198 Loop time of 24.6401 on 1 procs for 1000 steps with 4000 atoms Performance: 3.506 ns/day, 6.844 hours/ns, 40.584 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.97 | 23.97 | 23.97 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15328 | 0.15328 | 0.15328 | 0.0 | 0.62 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.47527 | 0.47527 | 0.47527 | 0.0 | 1.93 Other | | 0.04144 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622198 ave 622198 max 622198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622198 Ave neighs/atom = 155.549 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.060556023711, Press = -7.58329167567249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13849.411 -13849.411 -14000.48 -14000.48 292.25322 292.25322 48519.945 48519.945 -1511.9198 -1511.9198 9000 -13844.224 -13844.224 -13998.495 -13998.495 298.44871 298.44871 48447.097 48447.097 1062.4049 1062.4049 Loop time of 24.6549 on 1 procs for 1000 steps with 4000 atoms Performance: 3.504 ns/day, 6.849 hours/ns, 40.560 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.283 | 24.283 | 24.283 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092901 | 0.092901 | 0.092901 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23765 | 0.23765 | 0.23765 | 0.0 | 0.96 Other | | 0.04119 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620944 ave 620944 max 620944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620944 Ave neighs/atom = 155.236 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.395424695598, Press = -1.01039661345661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13844.224 -13844.224 -13998.495 -13998.495 298.44871 298.44871 48447.097 48447.097 1062.4049 1062.4049 10000 -13843.755 -13843.755 -13995.945 -13995.945 294.42147 294.42147 48492.854 48492.854 62.616232 62.616232 Loop time of 24.697 on 1 procs for 1000 steps with 4000 atoms Performance: 3.498 ns/day, 6.860 hours/ns, 40.491 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.153 | 24.153 | 24.153 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13336 | 0.13336 | 0.13336 | 0.0 | 0.54 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.38947 | 0.38947 | 0.38947 | 0.0 | 1.58 Other | | 0.02129 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622620 ave 622620 max 622620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622620 Ave neighs/atom = 155.655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.280159039003, Press = 2.4012957107883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13843.755 -13843.755 -13995.945 -13995.945 294.42147 294.42147 48492.854 48492.854 62.616232 62.616232 11000 -13850.268 -13850.268 -14001.57 -14001.57 292.70277 292.70277 48539.097 48539.097 -2241.0495 -2241.0495 Loop time of 24.5233 on 1 procs for 1000 steps with 4000 atoms Performance: 3.523 ns/day, 6.812 hours/ns, 40.778 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.161 | 24.161 | 24.161 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092911 | 0.092911 | 0.092911 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24813 | 0.24813 | 0.24813 | 0.0 | 1.01 Other | | 0.02123 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622002 ave 622002 max 622002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622002 Ave neighs/atom = 155.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.11090399672, Press = 1.42076548518205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13850.268 -13850.268 -14001.57 -14001.57 292.70277 292.70277 48539.097 48539.097 -2241.0495 -2241.0495 12000 -13847.036 -13847.036 -14000.318 -14000.318 296.53585 296.53585 48568.572 48568.572 -2573.5304 -2573.5304 Loop time of 24.5618 on 1 procs for 1000 steps with 4000 atoms Performance: 3.518 ns/day, 6.823 hours/ns, 40.714 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.18 | 24.18 | 24.18 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15317 | 0.15317 | 0.15317 | 0.0 | 0.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20727 | 0.20727 | 0.20727 | 0.0 | 0.84 Other | | 0.0212 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620458 ave 620458 max 620458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620458 Ave neighs/atom = 155.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.06452564108, Press = -10.2567896417836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13847.036 -13847.036 -14000.318 -14000.318 296.53585 296.53585 48568.572 48568.572 -2573.5304 -2573.5304 13000 -13850.728 -13850.728 -14001.417 -14001.417 291.51821 291.51821 48446.333 48446.333 223.31777 223.31777 Loop time of 25.9615 on 1 procs for 1000 steps with 4000 atoms Performance: 3.328 ns/day, 7.212 hours/ns, 38.519 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.464 | 25.464 | 25.464 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093231 | 0.093231 | 0.093231 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36357 | 0.36357 | 0.36357 | 0.0 | 1.40 Other | | 0.04117 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619774 ave 619774 max 619774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619774 Ave neighs/atom = 154.944 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.869314616482, Press = -0.494987070103814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13850.728 -13850.728 -14001.417 -14001.417 291.51821 291.51821 48446.333 48446.333 223.31777 223.31777 14000 -13844.968 -13844.968 -13995.985 -13995.985 292.15193 292.15193 48452.627 48452.627 1287.0584 1287.0584 Loop time of 29.4705 on 1 procs for 1000 steps with 4000 atoms Performance: 2.932 ns/day, 8.186 hours/ns, 33.932 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.794 | 28.794 | 28.794 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18543 | 0.18543 | 0.18543 | 0.0 | 0.63 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.47021 | 0.47021 | 0.47021 | 0.0 | 1.60 Other | | 0.02114 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622846 ave 622846 max 622846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622846 Ave neighs/atom = 155.712 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.836330894975, Press = 0.5578645057895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13844.968 -13844.968 -13995.985 -13995.985 292.15193 292.15193 48452.627 48452.627 1287.0584 1287.0584 15000 -13850.808 -13850.808 -14001.568 -14001.568 291.65567 291.65567 48502.209 48502.209 -1129.9418 -1129.9418 Loop time of 30.5329 on 1 procs for 1000 steps with 4000 atoms Performance: 2.830 ns/day, 8.481 hours/ns, 32.752 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.839 | 29.839 | 29.839 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15457 | 0.15457 | 0.15457 | 0.0 | 0.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4984 | 0.4984 | 0.4984 | 0.0 | 1.63 Other | | 0.04138 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 623142 ave 623142 max 623142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623142 Ave neighs/atom = 155.786 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.871282631978, Press = 0.479127849366359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13850.808 -13850.808 -14001.568 -14001.568 291.65567 291.65567 48502.209 48502.209 -1129.9418 -1129.9418 16000 -13845.842 -13845.842 -13996.513 -13996.513 291.48221 291.48221 48514.81 48514.81 -651.09591 -651.09591 Loop time of 35.1162 on 1 procs for 1000 steps with 4000 atoms Performance: 2.460 ns/day, 9.755 hours/ns, 28.477 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.355 | 34.355 | 34.355 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1736 | 0.1736 | 0.1736 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.52607 | 0.52607 | 0.52607 | 0.0 | 1.50 Other | | 0.06106 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621826 ave 621826 max 621826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621826 Ave neighs/atom = 155.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.891175620988, Press = 0.720781411280975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13845.842 -13845.842 -13996.513 -13996.513 291.48221 291.48221 48514.81 48514.81 -651.09591 -651.09591 17000 -13843.174 -13843.174 -13996.788 -13996.788 297.17785 297.17785 48470.454 48470.454 572.31281 572.31281 Loop time of 33.7895 on 1 procs for 1000 steps with 4000 atoms Performance: 2.557 ns/day, 9.386 hours/ns, 29.595 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.194 | 33.194 | 33.194 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19313 | 0.19313 | 0.19313 | 0.0 | 0.57 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36119 | 0.36119 | 0.36119 | 0.0 | 1.07 Other | | 0.04114 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621174 ave 621174 max 621174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621174 Ave neighs/atom = 155.293 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.863505343143, Press = 0.946705549863408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13843.174 -13843.174 -13996.788 -13996.788 297.17785 297.17785 48470.454 48470.454 572.31281 572.31281 18000 -13847.114 -13847.114 -13998.859 -13998.859 293.56171 293.56171 48540.294 48540.294 -1497.5317 -1497.5317 Loop time of 33.589 on 1 procs for 1000 steps with 4000 atoms Performance: 2.572 ns/day, 9.330 hours/ns, 29.772 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.039 | 33.039 | 33.039 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073348 | 0.073348 | 0.073348 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4153 | 0.4153 | 0.4153 | 0.0 | 1.24 Other | | 0.06117 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622276 ave 622276 max 622276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622276 Ave neighs/atom = 155.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.020842216816, Press = -3.70778640516458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13847.114 -13847.114 -13998.859 -13998.859 293.56171 293.56171 48540.294 48540.294 -1497.5317 -1497.5317 19000 -13843.637 -13843.637 -13996.137 -13996.137 295.02167 295.02167 48463.727 48463.727 854.17705 854.17705 Loop time of 33.4706 on 1 procs for 1000 steps with 4000 atoms Performance: 2.581 ns/day, 9.297 hours/ns, 29.877 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.783 | 32.783 | 32.783 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14967 | 0.14967 | 0.14967 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4293 | 0.4293 | 0.4293 | 0.0 | 1.28 Other | | 0.1083 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620894 ave 620894 max 620894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620894 Ave neighs/atom = 155.224 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.084711518817, Press = -1.83242395271173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13843.637 -13843.637 -13996.137 -13996.137 295.02167 295.02167 48463.727 48463.727 854.17705 854.17705 20000 -13846.862 -13846.862 -13995.136 -13995.136 286.84631 286.84631 48491.606 48491.606 68.751157 68.751157 Loop time of 31.6109 on 1 procs for 1000 steps with 4000 atoms Performance: 2.733 ns/day, 8.781 hours/ns, 31.635 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.071 | 31.071 | 31.071 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11393 | 0.11393 | 0.11393 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40442 | 0.40442 | 0.40442 | 0.0 | 1.28 Other | | 0.02103 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622540 ave 622540 max 622540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622540 Ave neighs/atom = 155.635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134952293462, Press = 1.73334317507848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13846.862 -13846.862 -13995.136 -13995.136 286.84631 286.84631 48491.606 48491.606 68.751157 68.751157 21000 -13851.648 -13851.648 -13999.842 -13999.842 286.69128 286.69128 48497.602 48497.602 -988.57032 -988.57032 Loop time of 29.7528 on 1 procs for 1000 steps with 4000 atoms Performance: 2.904 ns/day, 8.265 hours/ns, 33.610 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.134 | 29.134 | 29.134 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067036 | 0.067036 | 0.067036 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.51079 | 0.51079 | 0.51079 | 0.0 | 1.72 Other | | 0.04134 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621802 ave 621802 max 621802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621802 Ave neighs/atom = 155.451 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.019992507158, Press = -3.72520383409111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13851.648 -13851.648 -13999.842 -13999.842 286.69128 286.69128 48497.602 48497.602 -988.57032 -988.57032 22000 -13845.775 -13845.775 -13999.788 -13999.788 297.94844 297.94844 48441.397 48441.397 986.07472 986.07472 Loop time of 29.432 on 1 procs for 1000 steps with 4000 atoms Performance: 2.936 ns/day, 8.176 hours/ns, 33.977 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.823 | 28.823 | 28.823 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19423 | 0.19423 | 0.19423 | 0.0 | 0.66 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37435 | 0.37435 | 0.37435 | 0.0 | 1.27 Other | | 0.0409 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621584 ave 621584 max 621584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621584 Ave neighs/atom = 155.396 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.983575479063, Press = 0.750399875888456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13845.775 -13845.775 -13999.788 -13999.788 297.94844 297.94844 48441.397 48441.397 986.07472 986.07472 23000 -13848.699 -13848.699 -13999.918 -13999.918 292.54286 292.54286 48483.328 48483.328 -399.09101 -399.09101 Loop time of 29.0674 on 1 procs for 1000 steps with 4000 atoms Performance: 2.972 ns/day, 8.074 hours/ns, 34.403 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.437 | 28.437 | 28.437 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11298 | 0.11298 | 0.11298 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47676 | 0.47676 | 0.47676 | 0.0 | 1.64 Other | | 0.04109 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 623286 ave 623286 max 623286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623286 Ave neighs/atom = 155.821 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.014993325266, Press = -0.529531810089851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13848.699 -13848.699 -13999.918 -13999.918 292.54286 292.54286 48483.328 48483.328 -399.09101 -399.09101 24000 -13845.292 -13845.292 -13997.875 -13997.875 295.18378 295.18378 48468.59 48468.59 491.87108 491.87108 Loop time of 27.7351 on 1 procs for 1000 steps with 4000 atoms Performance: 3.115 ns/day, 7.704 hours/ns, 36.055 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.157 | 27.157 | 27.157 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11327 | 0.11327 | 0.11327 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40408 | 0.40408 | 0.40408 | 0.0 | 1.46 Other | | 0.06105 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621716 ave 621716 max 621716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621716 Ave neighs/atom = 155.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.024152027427, Press = -1.19299125502656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13845.292 -13845.292 -13997.875 -13997.875 295.18378 295.18378 48468.59 48468.59 491.87108 491.87108 25000 -13851.494 -13851.494 -14000.154 -14000.154 287.59345 287.59345 48472.899 48472.899 -228.81434 -228.81434 Loop time of 26.1157 on 1 procs for 1000 steps with 4000 atoms Performance: 3.308 ns/day, 7.254 hours/ns, 38.291 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.602 | 25.602 | 25.602 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073218 | 0.073218 | 0.073218 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41966 | 0.41966 | 0.41966 | 0.0 | 1.61 Other | | 0.02123 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622330 ave 622330 max 622330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622330 Ave neighs/atom = 155.583 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.933323572977, Press = 0.505155557134529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13851.494 -13851.494 -14000.154 -14000.154 287.59345 287.59345 48472.899 48472.899 -228.81434 -228.81434 26000 -13846.726 -13846.726 -13997.001 -13997.001 290.71772 290.71772 48416.946 48416.946 1625.0904 1625.0904 Loop time of 24.4955 on 1 procs for 1000 steps with 4000 atoms Performance: 3.527 ns/day, 6.804 hours/ns, 40.824 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.955 | 23.955 | 23.955 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053264 | 0.053264 | 0.053264 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41568 | 0.41568 | 0.41568 | 0.0 | 1.70 Other | | 0.0711 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622242 ave 622242 max 622242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622242 Ave neighs/atom = 155.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.957356293809, Press = -0.656258807998718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13846.726 -13846.726 -13997.001 -13997.001 290.71772 290.71772 48416.946 48416.946 1625.0904 1625.0904 27000 -13848.814 -13848.814 -14000.836 -14000.836 294.09719 294.09719 48420.93 48420.93 1085.0978 1085.0978 Loop time of 24.3482 on 1 procs for 1000 steps with 4000 atoms Performance: 3.549 ns/day, 6.763 hours/ns, 41.071 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.872 | 23.872 | 23.872 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10316 | 0.10316 | 0.10316 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33199 | 0.33199 | 0.33199 | 0.0 | 1.36 Other | | 0.04109 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 623606 ave 623606 max 623606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623606 Ave neighs/atom = 155.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.036755718297, Press = 1.35714525894169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13848.814 -13848.814 -14000.836 -14000.836 294.09719 294.09719 48420.93 48420.93 1085.0978 1085.0978 28000 -13846.124 -13846.124 -13999.079 -13999.079 295.90143 295.90143 48501.02 48501.02 -651.75235 -651.75235 Loop time of 23.7446 on 1 procs for 1000 steps with 4000 atoms Performance: 3.639 ns/day, 6.596 hours/ns, 42.115 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.303 | 23.303 | 23.303 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11371 | 0.11371 | 0.11371 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.30657 | 0.30657 | 0.30657 | 0.0 | 1.29 Other | | 0.02132 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 623412 ave 623412 max 623412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623412 Ave neighs/atom = 155.853 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.983143529244, Press = -0.471450071567827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13846.124 -13846.124 -13999.079 -13999.079 295.90143 295.90143 48501.02 48501.02 -651.75235 -651.75235 29000 -13845.394 -13845.394 -13996.1 -13996.1 291.54958 291.54958 48437.091 48437.091 1460.9572 1460.9572 Loop time of 16.9294 on 1 procs for 1000 steps with 4000 atoms Performance: 5.104 ns/day, 4.703 hours/ns, 59.069 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.664 | 16.664 | 16.664 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054554 | 0.054554 | 0.054554 | 0.0 | 0.32 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.18697 | 0.18697 | 0.18697 | 0.0 | 1.10 Other | | 0.02338 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621434 ave 621434 max 621434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621434 Ave neighs/atom = 155.358 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.929882126307, Press = -0.0750758895027285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13845.394 -13845.394 -13996.1 -13996.1 291.54958 291.54958 48437.091 48437.091 1460.9572 1460.9572 30000 -13846.363 -13846.363 -13999.285 -13999.285 295.83805 295.83805 48412.839 48412.839 1715.7124 1715.7124 Loop time of 18.3117 on 1 procs for 1000 steps with 4000 atoms Performance: 4.718 ns/day, 5.087 hours/ns, 54.610 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.873 | 17.873 | 17.873 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072883 | 0.072883 | 0.072883 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29463 | 0.29463 | 0.29463 | 0.0 | 1.61 Other | | 0.07113 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 623230 ave 623230 max 623230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623230 Ave neighs/atom = 155.808 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.885668863082, Press = -0.227718620619171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13846.363 -13846.363 -13999.285 -13999.285 295.83805 295.83805 48412.839 48412.839 1715.7124 1715.7124 31000 -13846.986 -13846.986 -13998.794 -13998.794 293.68276 293.68276 48511.87 48511.87 -970.13157 -970.13157 Loop time of 20.6891 on 1 procs for 1000 steps with 4000 atoms Performance: 4.176 ns/day, 5.747 hours/ns, 48.335 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.289 | 20.289 | 20.289 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093176 | 0.093176 | 0.093176 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26584 | 0.26584 | 0.26584 | 0.0 | 1.28 Other | | 0.04127 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 623800 ave 623800 max 623800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623800 Ave neighs/atom = 155.95 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.907530936061, Press = 0.250709078566719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13846.986 -13846.986 -13998.794 -13998.794 293.68276 293.68276 48511.87 48511.87 -970.13157 -970.13157 32000 -13841.558 -13841.558 -13996.097 -13996.097 298.96643 298.96643 48516.495 48516.495 -427.28988 -427.28988 Loop time of 20.6893 on 1 procs for 1000 steps with 4000 atoms Performance: 4.176 ns/day, 5.747 hours/ns, 48.334 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.348 | 20.348 | 20.348 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093579 | 0.093579 | 0.093579 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20683 | 0.20683 | 0.20683 | 0.0 | 1.00 Other | | 0.04124 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621046 ave 621046 max 621046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621046 Ave neighs/atom = 155.262 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.968519959845, Press = 0.391469693283919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13841.558 -13841.558 -13996.097 -13996.097 298.96643 298.96643 48516.495 48516.495 -427.28988 -427.28988 33000 -13847.033 -13847.033 -13999.363 -13999.363 294.69159 294.69159 48491.734 48491.734 -467.6576 -467.6576 Loop time of 20.9318 on 1 procs for 1000 steps with 4000 atoms Performance: 4.128 ns/day, 5.814 hours/ns, 47.774 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.529 | 20.529 | 20.529 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093137 | 0.093137 | 0.093137 | 0.0 | 0.44 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.25461 | 0.25461 | 0.25461 | 0.0 | 1.22 Other | | 0.05493 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621614 ave 621614 max 621614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621614 Ave neighs/atom = 155.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.974050333307, Press = 0.35683649764442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13847.033 -13847.033 -13999.363 -13999.363 294.69159 294.69159 48491.734 48491.734 -467.6576 -467.6576 34000 -13846.662 -13846.662 -13997.987 -13997.987 292.74917 292.74917 48497.868 48497.868 -335.27866 -335.27866 Loop time of 24.5869 on 1 procs for 1000 steps with 4000 atoms Performance: 3.514 ns/day, 6.830 hours/ns, 40.672 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.999 | 23.999 | 23.999 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092505 | 0.092505 | 0.092505 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43412 | 0.43412 | 0.43412 | 0.0 | 1.77 Other | | 0.06134 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622026 ave 622026 max 622026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622026 Ave neighs/atom = 155.506 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.980962163892, Press = 2.01390002040555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13846.662 -13846.662 -13997.987 -13997.987 292.74917 292.74917 48497.868 48497.868 -335.27866 -335.27866 35000 -13849.272 -13849.272 -13999.806 -13999.806 291.21801 291.21801 48492.396 48492.396 -584.07597 -584.07597 Loop time of 24.2723 on 1 procs for 1000 steps with 4000 atoms Performance: 3.560 ns/day, 6.742 hours/ns, 41.199 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.916 | 23.916 | 23.916 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072486 | 0.072486 | 0.072486 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24232 | 0.24232 | 0.24232 | 0.0 | 1.00 Other | | 0.04109 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621718 ave 621718 max 621718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621718 Ave neighs/atom = 155.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.989205148696, Press = -2.14529367619823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13849.272 -13849.272 -13999.806 -13999.806 291.21801 291.21801 48492.396 48492.396 -584.07597 -584.07597 36000 -13843.503 -13843.503 -13996.11 -13996.11 295.22864 295.22864 48537.089 48537.089 -951.68864 -951.68864 Loop time of 24.2268 on 1 procs for 1000 steps with 4000 atoms Performance: 3.566 ns/day, 6.730 hours/ns, 41.277 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.953 | 23.953 | 23.953 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072103 | 0.072103 | 0.072103 | 0.0 | 0.30 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.18145 | 0.18145 | 0.18145 | 0.0 | 0.75 Other | | 0.02071 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621818 ave 621818 max 621818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621818 Ave neighs/atom = 155.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.987551047164, Press = 1.29305154103358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13843.503 -13843.503 -13996.11 -13996.11 295.22864 295.22864 48537.089 48537.089 -951.68864 -951.68864 37000 -13846.399 -13846.399 -13997.042 -13997.042 291.42836 291.42836 48565.866 48565.866 -2048.7423 -2048.7423 Loop time of 24.333 on 1 procs for 1000 steps with 4000 atoms Performance: 3.551 ns/day, 6.759 hours/ns, 41.096 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.927 | 23.927 | 23.927 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13243 | 0.13243 | 0.13243 | 0.0 | 0.54 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23246 | 0.23246 | 0.23246 | 0.0 | 0.96 Other | | 0.04094 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621098 ave 621098 max 621098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621098 Ave neighs/atom = 155.274 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.981641771386, Press = 0.922102875909684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13846.399 -13846.399 -13997.042 -13997.042 291.42836 291.42836 48565.866 48565.866 -2048.7423 -2048.7423 38000 -13848.856 -13848.856 -14002.12 -14002.12 296.49969 296.49969 48467.988 48467.988 -325.30817 -325.30817 Loop time of 24.3592 on 1 procs for 1000 steps with 4000 atoms Performance: 3.547 ns/day, 6.766 hours/ns, 41.052 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.973 | 23.973 | 23.973 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082553 | 0.082553 | 0.082553 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28293 | 0.28293 | 0.28293 | 0.0 | 1.16 Other | | 0.02074 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620036 ave 620036 max 620036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620036 Ave neighs/atom = 155.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.999185434652, Press = -0.925200802380489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13848.856 -13848.856 -14002.12 -14002.12 296.49969 296.49969 48467.988 48467.988 -325.30817 -325.30817 39000 -13842.7 -13842.7 -13998.396 -13998.396 301.20404 301.20404 48445.935 48445.935 1006.1659 1006.1659 Loop time of 24.6836 on 1 procs for 1000 steps with 4000 atoms Performance: 3.500 ns/day, 6.857 hours/ns, 40.513 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.162 | 24.162 | 24.162 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055191 | 0.055191 | 0.055191 | 0.0 | 0.22 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.42493 | 0.42493 | 0.42493 | 0.0 | 1.72 Other | | 0.04116 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622406 ave 622406 max 622406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622406 Ave neighs/atom = 155.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.014295134367, Press = 0.773016175873104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13842.7 -13842.7 -13998.396 -13998.396 301.20404 301.20404 48445.935 48445.935 1006.1659 1006.1659 40000 -13846.637 -13846.637 -13998.496 -13998.496 293.78181 293.78181 48543.664 48543.664 -1564.9227 -1564.9227 Loop time of 23.851 on 1 procs for 1000 steps with 4000 atoms Performance: 3.622 ns/day, 6.625 hours/ns, 41.927 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.414 | 23.414 | 23.414 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13406 | 0.13406 | 0.13406 | 0.0 | 0.56 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28247 | 0.28247 | 0.28247 | 0.0 | 1.18 Other | | 0.02081 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622994 ave 622994 max 622994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622994 Ave neighs/atom = 155.749 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.070017164796, Press = 1.06451790607327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13846.637 -13846.637 -13998.496 -13998.496 293.78181 293.78181 48543.664 48543.664 -1564.9227 -1564.9227 41000 -13849.477 -13849.477 -13999.189 -13999.189 289.62737 289.62737 48526.789 48526.789 -1563.167 -1563.167 Loop time of 21.9324 on 1 procs for 1000 steps with 4000 atoms Performance: 3.939 ns/day, 6.092 hours/ns, 45.595 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.457 | 21.457 | 21.457 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11215 | 0.11215 | 0.11215 | 0.0 | 0.51 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.30265 | 0.30265 | 0.30265 | 0.0 | 1.38 Other | | 0.0608 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620776 ave 620776 max 620776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620776 Ave neighs/atom = 155.194 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.072052037011, Press = -1.22795786147353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13849.477 -13849.477 -13999.189 -13999.189 289.62737 289.62737 48526.789 48526.789 -1563.167 -1563.167 42000 -13846.162 -13846.162 -13999.372 -13999.372 296.39594 296.39594 48483.088 48483.088 -238.31087 -238.31087 Loop time of 20.8879 on 1 procs for 1000 steps with 4000 atoms Performance: 4.136 ns/day, 5.802 hours/ns, 47.875 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.512 | 20.512 | 20.512 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092502 | 0.092502 | 0.092502 | 0.0 | 0.44 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24266 | 0.24266 | 0.24266 | 0.0 | 1.16 Other | | 0.04084 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620782 ave 620782 max 620782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620782 Ave neighs/atom = 155.196 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 48480.4216809807 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0