# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.865948021411896*${_u_distance} variable latticeconst_converted equal 2.865948021411896*1 lattice bcc ${latticeconst_converted} lattice bcc 2.8659480214119 Lattice spacing in x,y,z = 2.86595 2.86595 2.86595 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.6595 28.6595 28.6595) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00031805 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouJohnsonWadley_2004_Fe__MO_650279905230_005 pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23539.9170697229 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23539.9170697229/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23539.9170697229/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23539.9170697229/(1*1*${_u_distance}) variable V0_metal equal 23539.9170697229/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23539.9170697229*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23539.9170697229 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8514.5848 -8514.5848 -8579.9965 -8579.9965 253.15 253.15 23539.917 23539.917 2968.0757 2968.0757 1000 -8447.9719 -8447.9719 -8514.0288 -8514.0288 255.64687 255.64687 23778.016 23778.016 -3644.691 -3644.691 Loop time of 18.3236 on 1 procs for 1000 steps with 2000 atoms Performance: 4.715 ns/day, 5.090 hours/ns, 54.574 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.924 | 17.924 | 17.924 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17754 | 0.17754 | 0.17754 | 0.0 | 0.97 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.1878 | 0.1878 | 0.1878 | 0.0 | 1.02 Other | | 0.03461 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8447.9719 -8447.9719 -8514.0288 -8514.0288 255.64687 255.64687 23778.016 23778.016 -3644.691 -3644.691 2000 -8446.7336 -8446.7336 -8512.0827 -8512.0827 252.90765 252.90765 23694.506 23694.506 2841.6372 2841.6372 Loop time of 19.5966 on 1 procs for 1000 steps with 2000 atoms Performance: 4.409 ns/day, 5.444 hours/ns, 51.029 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.104 | 19.104 | 19.104 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10717 | 0.10717 | 0.10717 | 0.0 | 0.55 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.34194 | 0.34194 | 0.34194 | 0.0 | 1.74 Other | | 0.04393 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324444 ave 324444 max 324444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324444 Ave neighs/atom = 162.222 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8446.7336 -8446.7336 -8512.0827 -8512.0827 252.90765 252.90765 23694.506 23694.506 2841.6372 2841.6372 3000 -8449.2653 -8449.2653 -8513.3317 -8513.3317 247.94333 247.94333 23723.074 23723.074 323.55361 323.55361 Loop time of 19.8522 on 1 procs for 1000 steps with 2000 atoms Performance: 4.352 ns/day, 5.515 hours/ns, 50.372 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.198 | 19.198 | 19.198 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15706 | 0.15706 | 0.15706 | 0.0 | 0.79 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.42307 | 0.42307 | 0.42307 | 0.0 | 2.13 Other | | 0.07426 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325752 ave 325752 max 325752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325752 Ave neighs/atom = 162.876 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8449.2653 -8449.2653 -8513.3317 -8513.3317 247.94333 247.94333 23723.074 23723.074 323.55361 323.55361 4000 -8445.8346 -8445.8346 -8512.1508 -8512.1508 256.65056 256.65056 23727.562 23727.562 111.62554 111.62554 Loop time of 20.322 on 1 procs for 1000 steps with 2000 atoms Performance: 4.252 ns/day, 5.645 hours/ns, 49.208 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.743 | 19.743 | 19.743 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18749 | 0.18749 | 0.18749 | 0.0 | 0.92 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.29661 | 0.29661 | 0.29661 | 0.0 | 1.46 Other | | 0.09438 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325632 ave 325632 max 325632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325632 Ave neighs/atom = 162.816 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8445.8346 -8445.8346 -8512.1508 -8512.1508 256.65056 256.65056 23727.562 23727.562 111.62554 111.62554 5000 -8449.762 -8449.762 -8512.9433 -8512.9433 244.51798 244.51798 23761.097 23761.097 -2282.7961 -2282.7961 Loop time of 19.2469 on 1 procs for 1000 steps with 2000 atoms Performance: 4.489 ns/day, 5.346 hours/ns, 51.956 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.775 | 18.775 | 18.775 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16874 | 0.16874 | 0.16874 | 0.0 | 0.88 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.26843 | 0.26843 | 0.26843 | 0.0 | 1.39 Other | | 0.03472 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325566 ave 325566 max 325566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325566 Ave neighs/atom = 162.783 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 250.209717733402, Press = -179.354213739723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8449.762 -8449.762 -8512.9433 -8512.9433 244.51798 244.51798 23761.097 23761.097 -2282.7961 -2282.7961 6000 -8445.9553 -8445.9553 -8510.5462 -8510.5462 249.97347 249.97347 23673.57 23673.57 3871.6046 3871.6046 Loop time of 19.0665 on 1 procs for 1000 steps with 2000 atoms Performance: 4.531 ns/day, 5.296 hours/ns, 52.448 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.52 | 18.52 | 18.52 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1186 | 0.1186 | 0.1186 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.37364 | 0.37364 | 0.37364 | 0.0 | 1.96 Other | | 0.05463 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324966 ave 324966 max 324966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324966 Ave neighs/atom = 162.483 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.217311695759, Press = 67.2340668135797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8445.9553 -8445.9553 -8510.5462 -8510.5462 249.97347 249.97347 23673.57 23673.57 3871.6046 3871.6046 7000 -8448.9722 -8448.9722 -8514.1634 -8514.1634 252.29649 252.29649 23774.69 23774.69 -3506.9193 -3506.9193 Loop time of 18.8013 on 1 procs for 1000 steps with 2000 atoms Performance: 4.595 ns/day, 5.223 hours/ns, 53.188 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.436 | 18.436 | 18.436 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097192 | 0.097192 | 0.097192 | 0.0 | 0.52 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2329 | 0.2329 | 0.2329 | 0.0 | 1.24 Other | | 0.0347 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325788 ave 325788 max 325788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325788 Ave neighs/atom = 162.894 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.88819294006, Press = 6.15920133312891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8448.9722 -8448.9722 -8514.1634 -8514.1634 252.29649 252.29649 23774.69 23774.69 -3506.9193 -3506.9193 8000 -8447.3806 -8447.3806 -8513.533 -8513.533 256.01666 256.01666 23721.538 23721.538 278.72589 278.72589 Loop time of 18.7767 on 1 procs for 1000 steps with 2000 atoms Performance: 4.601 ns/day, 5.216 hours/ns, 53.257 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.293 | 18.293 | 18.293 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077211 | 0.077211 | 0.077211 | 0.0 | 0.41 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.31171 | 0.31171 | 0.31171 | 0.0 | 1.66 Other | | 0.09441 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324560 ave 324560 max 324560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324560 Ave neighs/atom = 162.28 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.226892477782, Press = 12.9060672240383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8447.3806 -8447.3806 -8513.533 -8513.533 256.01666 256.01666 23721.538 23721.538 278.72589 278.72589 9000 -8447.5642 -8447.5642 -8513.2673 -8513.2673 254.27769 254.27769 23732.731 23732.731 -118.64182 -118.64182 Loop time of 18.4585 on 1 procs for 1000 steps with 2000 atoms Performance: 4.681 ns/day, 5.127 hours/ns, 54.176 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.176 | 18.176 | 18.176 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076923 | 0.076923 | 0.076923 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.19129 | 0.19129 | 0.19129 | 0.0 | 1.04 Other | | 0.01378 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325732 ave 325732 max 325732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325732 Ave neighs/atom = 162.866 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.649100222793, Press = 9.93596481426641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8447.5642 -8447.5642 -8513.2673 -8513.2673 254.27769 254.27769 23732.731 23732.731 -118.64182 -118.64182 10000 -8448.7825 -8448.7825 -8515.5553 -8515.5553 258.41749 258.41749 23707.648 23707.648 1125.3086 1125.3086 Loop time of 17.746 on 1 procs for 1000 steps with 2000 atoms Performance: 4.869 ns/day, 4.929 hours/ns, 56.351 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.285 | 17.285 | 17.285 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15659 | 0.15659 | 0.15659 | 0.0 | 0.88 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.25075 | 0.25075 | 0.25075 | 0.0 | 1.41 Other | | 0.054 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325680 ave 325680 max 325680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325680 Ave neighs/atom = 162.84 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.811342553557, Press = 13.4029846154022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8448.7825 -8448.7825 -8515.5553 -8515.5553 258.41749 258.41749 23707.648 23707.648 1125.3086 1125.3086 11000 -8446.5919 -8446.5919 -8513.3619 -8513.3619 258.40693 258.40693 23775.43 23775.43 -2898.247 -2898.247 Loop time of 17.2824 on 1 procs for 1000 steps with 2000 atoms Performance: 4.999 ns/day, 4.801 hours/ns, 57.862 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.737 | 16.737 | 16.737 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13908 | 0.13908 | 0.13908 | 0.0 | 0.80 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35185 | 0.35185 | 0.35185 | 0.0 | 2.04 Other | | 0.05421 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325976 ave 325976 max 325976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325976 Ave neighs/atom = 162.988 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.696739426824, Press = -1.57020341996724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8446.5919 -8446.5919 -8513.3619 -8513.3619 258.40693 258.40693 23775.43 23775.43 -2898.247 -2898.247 12000 -8451.1379 -8451.1379 -8513.9192 -8513.9192 242.97035 242.97035 23675.219 23675.219 3696.6619 3696.6619 Loop time of 15.806 on 1 procs for 1000 steps with 2000 atoms Performance: 5.466 ns/day, 4.391 hours/ns, 63.267 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.358 | 15.358 | 15.358 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10745 | 0.10745 | 0.10745 | 0.0 | 0.68 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.29543 | 0.29543 | 0.29543 | 0.0 | 1.87 Other | | 0.04529 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324648 ave 324648 max 324648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324648 Ave neighs/atom = 162.324 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.563355486704, Press = 6.56080818475733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8451.1379 -8451.1379 -8513.9192 -8513.9192 242.97035 242.97035 23675.219 23675.219 3696.6619 3696.6619 13000 -8447.4638 -8447.4638 -8512.4494 -8512.4494 251.50097 251.50097 23738.002 23738.002 -454.39039 -454.39039 Loop time of 17.5294 on 1 procs for 1000 steps with 2000 atoms Performance: 4.929 ns/day, 4.869 hours/ns, 57.047 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.206 | 17.206 | 17.206 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097735 | 0.097735 | 0.097735 | 0.0 | 0.56 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.21154 | 0.21154 | 0.21154 | 0.0 | 1.21 Other | | 0.01446 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326646 ave 326646 max 326646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326646 Ave neighs/atom = 163.323 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.363454962832, Press = 3.56680438930201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8447.4638 -8447.4638 -8512.4494 -8512.4494 251.50097 251.50097 23738.002 23738.002 -454.39039 -454.39039 14000 -8448.8196 -8448.8196 -8514.0445 -8514.0445 252.42712 252.42712 23714.153 23714.153 972.80205 972.80205 Loop time of 17.5041 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.862 hours/ns, 57.129 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.108 | 17.108 | 17.108 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13773 | 0.13773 | 0.13773 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21404 | 0.21404 | 0.21404 | 0.0 | 1.22 Other | | 0.04421 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325546 ave 325546 max 325546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325546 Ave neighs/atom = 162.773 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.391466561546, Press = 2.25108873666925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8448.8196 -8448.8196 -8514.0445 -8514.0445 252.42712 252.42712 23714.153 23714.153 972.80205 972.80205 15000 -8445.4992 -8445.4992 -8511.4128 -8511.4128 255.0923 255.0923 23764.11 23764.11 -1768.891 -1768.891 Loop time of 16.9977 on 1 procs for 1000 steps with 2000 atoms Performance: 5.083 ns/day, 4.722 hours/ns, 58.832 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.622 | 16.622 | 16.622 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13831 | 0.13831 | 0.13831 | 0.0 | 0.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22291 | 0.22291 | 0.22291 | 0.0 | 1.31 Other | | 0.0145 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325810 ave 325810 max 325810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325810 Ave neighs/atom = 162.905 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.486660790135, Press = 3.73153704290098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8445.4992 -8445.4992 -8511.4128 -8511.4128 255.0923 255.0923 23764.11 23764.11 -1768.891 -1768.891 16000 -8448.5611 -8448.5611 -8513.8949 -8513.8949 252.84862 252.84862 23697.999 23697.999 2136.4398 2136.4398 Loop time of 17.4902 on 1 procs for 1000 steps with 2000 atoms Performance: 4.940 ns/day, 4.858 hours/ns, 57.175 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.173 | 17.173 | 17.173 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077761 | 0.077761 | 0.077761 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16433 | 0.16433 | 0.16433 | 0.0 | 0.94 Other | | 0.07483 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324776 ave 324776 max 324776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324776 Ave neighs/atom = 162.388 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.73097510824, Press = 0.574759798596997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8448.5611 -8448.5611 -8513.8949 -8513.8949 252.84862 252.84862 23697.999 23697.999 2136.4398 2136.4398 17000 -8447.8521 -8447.8521 -8513.2767 -8513.2767 253.19991 253.19991 23770.323 23770.323 -2743.0412 -2743.0412 Loop time of 17.9206 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.802 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.538 | 17.538 | 17.538 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076424 | 0.076424 | 0.076424 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29262 | 0.29262 | 0.29262 | 0.0 | 1.63 Other | | 0.01397 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326120 ave 326120 max 326120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326120 Ave neighs/atom = 163.06 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.63898218874, Press = 5.72993729385097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8447.8521 -8447.8521 -8513.2767 -8513.2767 253.19991 253.19991 23770.323 23770.323 -2743.0412 -2743.0412 18000 -8449.6206 -8449.6206 -8514.6673 -8514.6673 251.73743 251.73743 23720.102 23720.102 414.54634 414.54634 Loop time of 17.1632 on 1 procs for 1000 steps with 2000 atoms Performance: 5.034 ns/day, 4.768 hours/ns, 58.264 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.7 | 16.7 | 16.7 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11676 | 0.11676 | 0.11676 | 0.0 | 0.68 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29239 | 0.29239 | 0.29239 | 0.0 | 1.70 Other | | 0.05414 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324680 ave 324680 max 324680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324680 Ave neighs/atom = 162.34 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.668379274009, Press = -0.821583862816921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8449.6206 -8449.6206 -8514.6673 -8514.6673 251.73743 251.73743 23720.102 23720.102 414.54634 414.54634 19000 -8448.4487 -8448.4487 -8513.4413 -8513.4413 251.52816 251.52816 23734.057 23734.057 -285.79139 -285.79139 Loop time of 17.2401 on 1 procs for 1000 steps with 2000 atoms Performance: 5.012 ns/day, 4.789 hours/ns, 58.004 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.816 | 16.816 | 16.816 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076782 | 0.076782 | 0.076782 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31184 | 0.31184 | 0.31184 | 0.0 | 1.81 Other | | 0.03592 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325584 ave 325584 max 325584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325584 Ave neighs/atom = 162.792 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.486372607842, Press = 3.88719582877529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8448.4487 -8448.4487 -8513.4413 -8513.4413 251.52816 251.52816 23734.057 23734.057 -285.79139 -285.79139 20000 -8448.3037 -8448.3037 -8512.1351 -8512.1351 247.0344 247.0344 23737.474 23737.474 -228.77418 -228.77418 Loop time of 16.5603 on 1 procs for 1000 steps with 2000 atoms Performance: 5.217 ns/day, 4.600 hours/ns, 60.386 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.255 | 16.255 | 16.255 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058167 | 0.058167 | 0.058167 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19309 | 0.19309 | 0.19309 | 0.0 | 1.17 Other | | 0.05438 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325500 ave 325500 max 325500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325500 Ave neighs/atom = 162.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.564311124792, Press = 1.78536921850241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8448.3037 -8448.3037 -8512.1351 -8512.1351 247.0344 247.0344 23737.474 23737.474 -228.77418 -228.77418 21000 -8447.0116 -8447.0116 -8512.6328 -8512.6328 253.96076 253.96076 23716.847 23716.847 1033.8694 1033.8694 Loop time of 16.6047 on 1 procs for 1000 steps with 2000 atoms Performance: 5.203 ns/day, 4.612 hours/ns, 60.224 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.211 | 16.211 | 16.211 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077116 | 0.077116 | 0.077116 | 0.0 | 0.46 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.30272 | 0.30272 | 0.30272 | 0.0 | 1.82 Other | | 0.01422 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325474 ave 325474 max 325474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325474 Ave neighs/atom = 162.737 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.572622393026, Press = 3.25279531377964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8447.0116 -8447.0116 -8512.6328 -8512.6328 253.96076 253.96076 23716.847 23716.847 1033.8694 1033.8694 22000 -8449.7821 -8449.7821 -8514.0281 -8514.0281 248.63848 248.63848 23758.89 23758.89 -2148.8251 -2148.8251 Loop time of 15.499 on 1 procs for 1000 steps with 2000 atoms Performance: 5.575 ns/day, 4.305 hours/ns, 64.520 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.217 | 15.217 | 15.217 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056673 | 0.056673 | 0.056673 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21185 | 0.21185 | 0.21185 | 0.0 | 1.37 Other | | 0.01395 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325736 ave 325736 max 325736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325736 Ave neighs/atom = 162.868 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.524312488457, Press = 0.830592135753633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8449.7821 -8449.7821 -8514.0281 -8514.0281 248.63848 248.63848 23758.89 23758.89 -2148.8251 -2148.8251 23000 -8446.0729 -8446.0729 -8512.3798 -8512.3798 256.61449 256.61449 23692.931 23692.931 2526.6104 2526.6104 Loop time of 15.6777 on 1 procs for 1000 steps with 2000 atoms Performance: 5.511 ns/day, 4.355 hours/ns, 63.785 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.415 | 15.415 | 15.415 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056689 | 0.056689 | 0.056689 | 0.0 | 0.36 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.1717 | 0.1717 | 0.1717 | 0.0 | 1.10 Other | | 0.03401 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325140 ave 325140 max 325140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325140 Ave neighs/atom = 162.57 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.457368258895, Press = 0.894264074765773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8446.0729 -8446.0729 -8512.3798 -8512.3798 256.61449 256.61449 23692.931 23692.931 2526.6104 2526.6104 24000 -8448.7916 -8448.7916 -8514.193 -8514.193 253.11008 253.11008 23751.962 23751.962 -1602.381 -1602.381 Loop time of 14.0829 on 1 procs for 1000 steps with 2000 atoms Performance: 6.135 ns/day, 3.912 hours/ns, 71.008 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.688 | 13.688 | 13.688 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15739 | 0.15739 | 0.15739 | 0.0 | 1.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20312 | 0.20312 | 0.20312 | 0.0 | 1.44 Other | | 0.03423 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325970 ave 325970 max 325970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325970 Ave neighs/atom = 162.985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.471007703332, Press = 2.50631895388238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8448.7916 -8448.7916 -8514.193 -8514.193 253.11008 253.11008 23751.962 23751.962 -1602.381 -1602.381 25000 -8445.7915 -8445.7915 -8512.2576 -8512.2576 257.23042 257.23042 23716.283 23716.283 1108.8267 1108.8267 Loop time of 12.9738 on 1 procs for 1000 steps with 2000 atoms Performance: 6.660 ns/day, 3.604 hours/ns, 77.078 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.691 | 12.691 | 12.691 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056926 | 0.056926 | 0.056926 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1918 | 0.1918 | 0.1918 | 0.0 | 1.48 Other | | 0.03446 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325304 ave 325304 max 325304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325304 Ave neighs/atom = 162.652 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.519557143111, Press = -0.0871362437974669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8445.7915 -8445.7915 -8512.2576 -8512.2576 257.23042 257.23042 23716.283 23716.283 1108.8267 1108.8267 26000 -8449.1306 -8449.1306 -8513.215 -8513.215 248.01325 248.01325 23730.63 23730.63 -117.78841 -117.78841 Loop time of 13.1833 on 1 procs for 1000 steps with 2000 atoms Performance: 6.554 ns/day, 3.662 hours/ns, 75.854 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.879 | 12.879 | 12.879 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057112 | 0.057112 | 0.057112 | 0.0 | 0.43 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23334 | 0.23334 | 0.23334 | 0.0 | 1.77 Other | | 0.01372 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325648 ave 325648 max 325648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325648 Ave neighs/atom = 162.824 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.625347062751, Press = 2.83690938336013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8449.1306 -8449.1306 -8513.215 -8513.215 248.01325 248.01325 23730.63 23730.63 -117.78841 -117.78841 27000 -8447.9867 -8447.9867 -8512.4394 -8512.4394 249.43846 249.43846 23727.855 23727.855 185.65267 185.65267 Loop time of 14.1242 on 1 procs for 1000 steps with 2000 atoms Performance: 6.117 ns/day, 3.923 hours/ns, 70.800 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.78 | 13.78 | 13.78 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056312 | 0.056312 | 0.056312 | 0.0 | 0.40 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.21341 | 0.21341 | 0.21341 | 0.0 | 1.51 Other | | 0.07425 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325334 ave 325334 max 325334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325334 Ave neighs/atom = 162.667 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.633189466793, Press = 0.516938238995359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8447.9867 -8447.9867 -8512.4394 -8512.4394 249.43846 249.43846 23727.855 23727.855 185.65267 185.65267 28000 -8447.2407 -8447.2407 -8512.1898 -8512.1898 251.3595 251.3595 23736.739 23736.739 -251.31998 -251.31998 Loop time of 13.3554 on 1 procs for 1000 steps with 2000 atoms Performance: 6.469 ns/day, 3.710 hours/ns, 74.876 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.022 | 13.022 | 13.022 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086829 | 0.086829 | 0.086829 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21258 | 0.21258 | 0.21258 | 0.0 | 1.59 Other | | 0.03438 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325128 ave 325128 max 325128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325128 Ave neighs/atom = 162.564 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.628578122006, Press = 1.63386074402108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8447.2407 -8447.2407 -8512.1898 -8512.1898 251.3595 251.3595 23736.739 23736.739 -251.31998 -251.31998 29000 -8450.8138 -8450.8138 -8514.3886 -8514.3886 246.04116 246.04116 23723.24 23723.24 287.06389 287.06389 Loop time of 13.9214 on 1 procs for 1000 steps with 2000 atoms Performance: 6.206 ns/day, 3.867 hours/ns, 71.832 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.619 | 13.619 | 13.619 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097289 | 0.097289 | 0.097289 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17151 | 0.17151 | 0.17151 | 0.0 | 1.23 Other | | 0.03404 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325426 ave 325426 max 325426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325426 Ave neighs/atom = 162.713 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.596464309551, Press = 0.786051947217859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8450.8138 -8450.8138 -8514.3886 -8514.3886 246.04116 246.04116 23723.24 23723.24 287.06389 287.06389 30000 -8446.1285 -8446.1285 -8512.7862 -8512.7862 257.97186 257.97186 23730.701 23730.701 197.56815 197.56815 Loop time of 13.1258 on 1 procs for 1000 steps with 2000 atoms Performance: 6.582 ns/day, 3.646 hours/ns, 76.186 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.864 | 12.864 | 12.864 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07694 | 0.07694 | 0.07694 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17152 | 0.17152 | 0.17152 | 0.0 | 1.31 Other | | 0.01376 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325838 ave 325838 max 325838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325838 Ave neighs/atom = 162.919 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.555868591511, Press = 2.0034691525642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8446.1285 -8446.1285 -8512.7862 -8512.7862 257.97186 257.97186 23730.701 23730.701 197.56815 197.56815 31000 -8449.6327 -8449.6327 -8512.9378 -8512.9378 244.99728 244.99728 23722.81 23722.81 492.80924 492.80924 Loop time of 12.8589 on 1 procs for 1000 steps with 2000 atoms Performance: 6.719 ns/day, 3.572 hours/ns, 77.767 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.485 | 12.485 | 12.485 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056762 | 0.056762 | 0.056762 | 0.0 | 0.44 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.30314 | 0.30314 | 0.30314 | 0.0 | 2.36 Other | | 0.01397 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325514 ave 325514 max 325514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325514 Ave neighs/atom = 162.757 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.551752768797, Press = -0.65598646029449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8449.6327 -8449.6327 -8512.9378 -8512.9378 244.99728 244.99728 23722.81 23722.81 492.80924 492.80924 32000 -8447.5845 -8447.5845 -8512.7044 -8512.7044 252.02051 252.02051 23710.087 23710.087 1412.878 1412.878 Loop time of 12.3624 on 1 procs for 1000 steps with 2000 atoms Performance: 6.989 ns/day, 3.434 hours/ns, 80.891 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.081 | 12.081 | 12.081 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076759 | 0.076759 | 0.076759 | 0.0 | 0.62 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15108 | 0.15108 | 0.15108 | 0.0 | 1.22 Other | | 0.0538 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325728 ave 325728 max 325728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325728 Ave neighs/atom = 162.864 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.579062766547, Press = 2.8480652041805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8447.5845 -8447.5845 -8512.7044 -8512.7044 252.02051 252.02051 23710.087 23710.087 1412.878 1412.878 33000 -8449.643 -8449.643 -8514.8543 -8514.8543 252.37472 252.37472 23754.745 23754.745 -1842.9398 -1842.9398 Loop time of 12.3102 on 1 procs for 1000 steps with 2000 atoms Performance: 7.019 ns/day, 3.420 hours/ns, 81.233 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.02 | 12.02 | 12.02 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035748 | 0.035748 | 0.035748 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22066 | 0.22066 | 0.22066 | 0.0 | 1.79 Other | | 0.03367 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325880 ave 325880 max 325880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325880 Ave neighs/atom = 162.94 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.548531280678, Press = -1.5166842895498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8449.643 -8449.643 -8514.8543 -8514.8543 252.37472 252.37472 23754.745 23754.745 -1842.9398 -1842.9398 34000 -8448.5006 -8448.5006 -8513.0203 -8513.0203 249.69776 249.69776 23708.974 23708.974 1172.0721 1172.0721 Loop time of 12.4978 on 1 procs for 1000 steps with 2000 atoms Performance: 6.913 ns/day, 3.472 hours/ns, 80.014 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.193 | 12.193 | 12.193 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077314 | 0.077314 | 0.077314 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1924 | 0.1924 | 0.1924 | 0.0 | 1.54 Other | | 0.03468 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325540 ave 325540 max 325540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325540 Ave neighs/atom = 162.77 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.541642635702, Press = 1.75999298558596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8448.5006 -8448.5006 -8513.0203 -8513.0203 249.69776 249.69776 23708.974 23708.974 1172.0721 1172.0721 35000 -8449.0955 -8449.0955 -8513.5406 -8513.5406 249.40914 249.40914 23735.779 23735.779 -521.33177 -521.33177 Loop time of 12.3871 on 1 procs for 1000 steps with 2000 atoms Performance: 6.975 ns/day, 3.441 hours/ns, 80.729 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.046 | 12.046 | 12.046 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13629 | 0.13629 | 0.13629 | 0.0 | 1.10 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1912 | 0.1912 | 0.1912 | 0.0 | 1.54 Other | | 0.01374 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325668 ave 325668 max 325668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325668 Ave neighs/atom = 162.834 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.496399765356, Press = 0.889847620857472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8449.0955 -8449.0955 -8513.5406 -8513.5406 249.40914 249.40914 23735.779 23735.779 -521.33177 -521.33177 36000 -8446.8685 -8446.8685 -8513.2923 -8513.2923 257.06691 257.06691 23720.915 23720.915 600.80862 600.80862 Loop time of 12.3649 on 1 procs for 1000 steps with 2000 atoms Performance: 6.988 ns/day, 3.435 hours/ns, 80.874 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.103 | 12.103 | 12.103 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076026 | 0.076026 | 0.076026 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1716 | 0.1716 | 0.1716 | 0.0 | 1.39 Other | | 0.01385 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325380 ave 325380 max 325380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325380 Ave neighs/atom = 162.69 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.493229017018, Press = 0.549350242732522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8446.8685 -8446.8685 -8513.2923 -8513.2923 257.06691 257.06691 23720.915 23720.915 600.80862 600.80862 37000 -8445.3645 -8445.3645 -8510.6303 -8510.6303 252.5854 252.5854 23735.715 23735.715 -224.78012 -224.78012 Loop time of 12.4664 on 1 procs for 1000 steps with 2000 atoms Performance: 6.931 ns/day, 3.463 hours/ns, 80.216 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.144 | 12.144 | 12.144 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096486 | 0.096486 | 0.096486 | 0.0 | 0.77 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19241 | 0.19241 | 0.19241 | 0.0 | 1.54 Other | | 0.03372 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325764 ave 325764 max 325764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325764 Ave neighs/atom = 162.882 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.482667668177, Press = 1.81583339539814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8445.3645 -8445.3645 -8510.6303 -8510.6303 252.5854 252.5854 23735.715 23735.715 -224.78012 -224.78012 38000 -8447.1827 -8447.1827 -8513.5345 -8513.5345 256.78811 256.78811 23735.287 23735.287 -409.97376 -409.97376 Loop time of 11.1661 on 1 procs for 1000 steps with 2000 atoms Performance: 7.738 ns/day, 3.102 hours/ns, 89.557 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.963 | 10.963 | 10.963 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055946 | 0.055946 | 0.055946 | 0.0 | 0.50 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1135 | 0.1135 | 0.1135 | 0.0 | 1.02 Other | | 0.03397 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324932 ave 324932 max 324932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324932 Ave neighs/atom = 162.466 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.557844946851, Press = -1.9355615101845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8447.1827 -8447.1827 -8513.5345 -8513.5345 256.78811 256.78811 23735.287 23735.287 -409.97376 -409.97376 39000 -8446.5494 -8446.5494 -8512.7206 -8512.7206 256.08946 256.08946 23703.139 23703.139 1949.4449 1949.4449 Loop time of 12.469 on 1 procs for 1000 steps with 2000 atoms Performance: 6.929 ns/day, 3.464 hours/ns, 80.199 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.227 | 12.227 | 12.227 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056694 | 0.056694 | 0.056694 | 0.0 | 0.45 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15128 | 0.15128 | 0.15128 | 0.0 | 1.21 Other | | 0.03414 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325548 ave 325548 max 325548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325548 Ave neighs/atom = 162.774 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.605094549366, Press = 3.33638218713318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8446.5494 -8446.5494 -8512.7206 -8512.7206 256.08946 256.08946 23703.139 23703.139 1949.4449 1949.4449 40000 -8449.1792 -8449.1792 -8513.9928 -8513.9928 250.83536 250.83536 23750.538 23750.538 -1522.6374 -1522.6374 Loop time of 11.901 on 1 procs for 1000 steps with 2000 atoms Performance: 7.260 ns/day, 3.306 hours/ns, 84.026 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.558 | 11.558 | 11.558 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076569 | 0.076569 | 0.076569 | 0.0 | 0.64 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23268 | 0.23268 | 0.23268 | 0.0 | 1.96 Other | | 0.03409 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326064 ave 326064 max 326064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326064 Ave neighs/atom = 163.032 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.677686003708, Press = 0.279706461921333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8449.1792 -8449.1792 -8513.9928 -8513.9928 250.83536 250.83536 23750.538 23750.538 -1522.6374 -1522.6374 41000 -8445.353 -8445.353 -8510.4165 -8510.4165 251.80231 251.80231 23709.83 23709.83 1571.823 1571.823 Loop time of 12.5599 on 1 procs for 1000 steps with 2000 atoms Performance: 6.879 ns/day, 3.489 hours/ns, 79.618 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.275 | 12.275 | 12.275 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077132 | 0.077132 | 0.077132 | 0.0 | 0.61 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.17268 | 0.17268 | 0.17268 | 0.0 | 1.37 Other | | 0.03461 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325386 ave 325386 max 325386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325386 Ave neighs/atom = 162.693 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.720311008304, Press = 0.963176859595335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8445.353 -8445.353 -8510.4165 -8510.4165 251.80231 251.80231 23709.83 23709.83 1571.823 1571.823 42000 -8448.194 -8448.194 -8513.1444 -8513.1444 251.36484 251.36484 23737.389 23737.389 -651.67774 -651.67774 Loop time of 11.3947 on 1 procs for 1000 steps with 2000 atoms Performance: 7.582 ns/day, 3.165 hours/ns, 87.760 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.171 | 11.171 | 11.171 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056685 | 0.056685 | 0.056685 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1326 | 0.1326 | 0.1326 | 0.0 | 1.16 Other | | 0.03416 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325480 ave 325480 max 325480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325480 Ave neighs/atom = 162.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.805463227615, Press = 0.827512020353018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8448.194 -8448.194 -8513.1444 -8513.1444 251.36484 251.36484 23737.389 23737.389 -651.67774 -651.67774 43000 -8445.682 -8445.682 -8513.5592 -8513.5592 262.69207 262.69207 23714.605 23714.605 1076.4309 1076.4309 Loop time of 11.2104 on 1 procs for 1000 steps with 2000 atoms Performance: 7.707 ns/day, 3.114 hours/ns, 89.203 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.004 | 11.004 | 11.004 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037269 | 0.037269 | 0.037269 | 0.0 | 0.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15453 | 0.15453 | 0.15453 | 0.0 | 1.38 Other | | 0.01404 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325164 ave 325164 max 325164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325164 Ave neighs/atom = 162.582 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.819794739751, Press = 0.17457672720946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8445.682 -8445.682 -8513.5592 -8513.5592 262.69207 262.69207 23714.605 23714.605 1076.4309 1076.4309 44000 -8450.0356 -8450.0356 -8513.635 -8513.635 246.1364 246.1364 23753.641 23753.641 -2007.0093 -2007.0093 Loop time of 13.4009 on 1 procs for 1000 steps with 2000 atoms Performance: 6.447 ns/day, 3.722 hours/ns, 74.622 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.066 | 13.066 | 13.066 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078407 | 0.078407 | 0.078407 | 0.0 | 0.59 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20206 | 0.20206 | 0.20206 | 0.0 | 1.51 Other | | 0.05422 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326054 ave 326054 max 326054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326054 Ave neighs/atom = 163.027 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.850228708741, Press = 2.18382897146914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8450.0356 -8450.0356 -8513.635 -8513.635 246.1364 246.1364 23753.641 23753.641 -2007.0093 -2007.0093 45000 -8446.7361 -8446.7361 -8512.1418 -8512.1418 253.1266 253.1266 23720.964 23720.964 673.56792 673.56792 Loop time of 14.2311 on 1 procs for 1000 steps with 2000 atoms Performance: 6.071 ns/day, 3.953 hours/ns, 70.268 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.932 | 13.932 | 13.932 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056166 | 0.056166 | 0.056166 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20982 | 0.20982 | 0.20982 | 0.0 | 1.47 Other | | 0.03352 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325178 ave 325178 max 325178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325178 Ave neighs/atom = 162.589 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.885255298561, Press = -0.911116245118597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8446.7361 -8446.7361 -8512.1418 -8512.1418 253.1266 253.1266 23720.964 23720.964 673.56792 673.56792 46000 -8446.5325 -8446.5325 -8512.0556 -8512.0556 253.58109 253.58109 23726.791 23726.791 169.67782 169.67782 Loop time of 12.3212 on 1 procs for 1000 steps with 2000 atoms Performance: 7.012 ns/day, 3.423 hours/ns, 81.161 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.954 | 11.954 | 11.954 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13663 | 0.13663 | 0.13663 | 0.0 | 1.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1968 | 0.1968 | 0.1968 | 0.0 | 1.60 Other | | 0.03328 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325632 ave 325632 max 325632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325632 Ave neighs/atom = 162.816 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.912047296629, Press = 1.69082208832206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8446.5325 -8446.5325 -8512.0556 -8512.0556 253.58109 253.58109 23726.791 23726.791 169.67782 169.67782 47000 -8448.4424 -8448.4424 -8514.3738 -8514.3738 255.16125 255.16125 23733.324 23733.324 -437.61776 -437.61776 Loop time of 12.3435 on 1 procs for 1000 steps with 2000 atoms Performance: 7.000 ns/day, 3.429 hours/ns, 81.014 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.108 | 12.108 | 12.108 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055484 | 0.055484 | 0.055484 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16669 | 0.16669 | 0.16669 | 0.0 | 1.35 Other | | 0.01354 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325116 ave 325116 max 325116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325116 Ave neighs/atom = 162.558 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.978657732843, Press = 0.376854954446722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8448.4424 -8448.4424 -8514.3738 -8514.3738 255.16125 255.16125 23733.324 23733.324 -437.61776 -437.61776 48000 -8446.7073 -8446.7073 -8512.1111 -8512.1111 253.11948 253.11948 23723.084 23723.084 505.86911 505.86911 Loop time of 11.5051 on 1 procs for 1000 steps with 2000 atoms Performance: 7.510 ns/day, 3.196 hours/ns, 86.918 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.162 | 11.162 | 11.162 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096719 | 0.096719 | 0.096719 | 0.0 | 0.84 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.2133 | 0.2133 | 0.2133 | 0.0 | 1.85 Other | | 0.03332 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325692 ave 325692 max 325692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325692 Ave neighs/atom = 162.846 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.001492940027, Press = 0.569216775787421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8446.7073 -8446.7073 -8512.1111 -8512.1111 253.11948 253.11948 23723.084 23723.084 505.86911 505.86911 49000 -8447.0821 -8447.0821 -8512.9412 -8512.9412 254.88143 254.88143 23732.243 23732.243 -19.713693 -19.713693 Loop time of 11.6811 on 1 procs for 1000 steps with 2000 atoms Performance: 7.397 ns/day, 3.245 hours/ns, 85.608 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.424 | 11.424 | 11.424 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075182 | 0.075182 | 0.075182 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16868 | 0.16868 | 0.16868 | 0.0 | 1.44 Other | | 0.01339 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325386 ave 325386 max 325386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325386 Ave neighs/atom = 162.693 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.060682600866, Press = 1.07284440811656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8447.0821 -8447.0821 -8512.9412 -8512.9412 254.88143 254.88143 23732.243 23732.243 -19.713693 -19.713693 50000 -8447.9259 -8447.9259 -8512.9106 -8512.9106 251.49756 251.49756 23735.661 23735.661 -465.48724 -465.48724 Loop time of 10.8863 on 1 procs for 1000 steps with 2000 atoms Performance: 7.937 ns/day, 3.024 hours/ns, 91.859 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.656 | 10.656 | 10.656 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055608 | 0.055608 | 0.055608 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16018 | 0.16018 | 0.16018 | 0.0 | 1.47 Other | | 0.01403 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325794 ave 325794 max 325794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325794 Ave neighs/atom = 162.897 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.077344544804, Press = 0.295866405455423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8447.9259 -8447.9259 -8512.9106 -8512.9106 251.49756 251.49756 23735.661 23735.661 -465.48724 -465.48724 51000 -8447.8694 -8447.8694 -8512.8287 -8512.8287 251.39935 251.39935 23727.353 23727.353 190.0954 190.0954 Loop time of 12.1939 on 1 procs for 1000 steps with 2000 atoms Performance: 7.086 ns/day, 3.387 hours/ns, 82.008 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.976 | 11.976 | 11.976 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05573 | 0.05573 | 0.05573 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12854 | 0.12854 | 0.12854 | 0.0 | 1.05 Other | | 0.0334 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325238 ave 325238 max 325238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325238 Ave neighs/atom = 162.619 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.078280201347, Press = 0.676736560932049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8447.8694 -8447.8694 -8512.8287 -8512.8287 251.39935 251.39935 23727.353 23727.353 190.0954 190.0954 52000 -8444.9927 -8444.9927 -8511.4106 -8511.4106 257.04389 257.04389 23734.747 23734.747 124.58153 124.58153 Loop time of 10.7082 on 1 procs for 1000 steps with 2000 atoms Performance: 8.069 ns/day, 2.975 hours/ns, 93.386 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.434 | 10.434 | 10.434 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051572 | 0.051572 | 0.051572 | 0.0 | 0.48 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.20908 | 0.20908 | 0.20908 | 0.0 | 1.95 Other | | 0.01325 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325598 ave 325598 max 325598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325598 Ave neighs/atom = 162.799 Neighbor list builds = 0 Dangerous builds = 0 if "${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 23729.7053909343 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0