# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.147414512932301*${_u_distance} variable latticeconst_converted equal 3.147414512932301*1 lattice bcc ${latticeconst_converted} lattice bcc 3.1474145129323 Lattice spacing in x,y,z = 3.14741 3.14741 3.14741 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.4741 31.4741 31.4741) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00022316 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005 pair_coeff * * Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31178.9746672538 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31178.9746672538/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31178.9746672538/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31178.9746672538/(1*1*${_u_distance}) variable V0_metal equal 31178.9746672538/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31178.9746672538*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31178.9746672538 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1961 ghost atom cutoff = 8.1961 binsize = 4.09805, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.1961 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 -13772.659 -13772.659 -13858.742 -13858.742 333.15 333.15 31178.975 31178.975 2949.0036 2949.0036 1000 -13683.241 -13683.241 -13768.971 -13768.971 331.78395 331.78395 31331.091 31331.091 -3419.6464 -3419.6464 Loop time of 10.0402 on 1 procs for 1000 steps with 2000 atoms Performance: 8.605 ns/day, 2.789 hours/ns, 99.599 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8228 | 9.8228 | 9.8228 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031342 | 0.031342 | 0.031342 | 0.0 | 0.31 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.15435 | 0.15435 | 0.15435 | 0.0 | 1.54 Other | | 0.03173 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13683.241 -13683.241 -13768.971 -13768.971 331.78395 331.78395 31331.091 31331.091 -3419.6464 -3419.6464 2000 -13683.049 -13683.049 -13774.328 -13774.328 353.26153 353.26153 31328.348 31328.348 -3494.5038 -3494.5038 Loop time of 12.7629 on 1 procs for 1000 steps with 2000 atoms Performance: 6.770 ns/day, 3.545 hours/ns, 78.352 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.506 | 12.506 | 12.506 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051735 | 0.051735 | 0.051735 | 0.0 | 0.41 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.19326 | 0.19326 | 0.19326 | 0.0 | 1.51 Other | | 0.01181 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305748 ave 305748 max 305748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305748 Ave neighs/atom = 152.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13683.049 -13683.049 -13774.328 -13774.328 353.26153 353.26153 31328.348 31328.348 -3494.5038 -3494.5038 3000 -13685.077 -13685.077 -13771.914 -13771.914 336.06965 336.06965 31266.536 31266.536 3540.3084 3540.3084 Loop time of 11.9643 on 1 procs for 1000 steps with 2000 atoms Performance: 7.221 ns/day, 3.323 hours/ns, 83.582 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.674 | 11.674 | 11.674 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051895 | 0.051895 | 0.051895 | 0.0 | 0.43 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.15065 | 0.15065 | 0.15065 | 0.0 | 1.26 Other | | 0.08788 | | | 0.73 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305720 ave 305720 max 305720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305720 Ave neighs/atom = 152.86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13685.077 -13685.077 -13771.914 -13771.914 336.06965 336.06965 31266.536 31266.536 3540.3084 3540.3084 4000 -13682.035 -13682.035 -13770.952 -13770.952 344.11579 344.11579 31320.03 31320.03 -2060.8286 -2060.8286 Loop time of 11.0026 on 1 procs for 1000 steps with 2000 atoms Performance: 7.853 ns/day, 3.056 hours/ns, 90.887 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.834 | 10.834 | 10.834 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052214 | 0.052214 | 0.052214 | 0.0 | 0.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.10432 | 0.10432 | 0.10432 | 0.0 | 0.95 Other | | 0.01186 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307336 ave 307336 max 307336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307336 Ave neighs/atom = 153.668 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13682.035 -13682.035 -13770.952 -13770.952 344.11579 344.11579 31320.03 31320.03 -2060.8286 -2060.8286 5000 -13686.209 -13686.209 -13770.137 -13770.137 324.81045 324.81045 31287.711 31287.711 1059.5075 1059.5075 Loop time of 14.9556 on 1 procs for 1000 steps with 2000 atoms Performance: 5.777 ns/day, 4.154 hours/ns, 66.865 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.525 | 14.525 | 14.525 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15305 | 0.15305 | 0.15305 | 0.0 | 1.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.24523 | 0.24523 | 0.24523 | 0.0 | 1.64 Other | | 0.03219 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306062 ave 306062 max 306062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306062 Ave neighs/atom = 153.031 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 330.015171676475, Press = -119.402906174131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13686.209 -13686.209 -13770.137 -13770.137 324.81045 324.81045 31287.711 31287.711 1059.5075 1059.5075 6000 -13683.295 -13683.295 -13766.894 -13766.894 323.53741 323.53741 31317.622 31317.622 -1522.6166 -1522.6166 Loop time of 15.3259 on 1 procs for 1000 steps with 2000 atoms Performance: 5.638 ns/day, 4.257 hours/ns, 65.249 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.992 | 14.992 | 14.992 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11288 | 0.11288 | 0.11288 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18852 | 0.18852 | 0.18852 | 0.0 | 1.23 Other | | 0.032 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307000 ave 307000 max 307000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307000 Ave neighs/atom = 153.5 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.074242694166, Press = 53.2041860419106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13683.295 -13683.295 -13766.894 -13766.894 323.53741 323.53741 31317.622 31317.622 -1522.6166 -1522.6166 7000 -13683.615 -13683.615 -13769.188 -13769.188 331.17468 331.17468 31279.071 31279.071 2172.3969 2172.3969 Loop time of 15.4096 on 1 procs for 1000 steps with 2000 atoms Performance: 5.607 ns/day, 4.280 hours/ns, 64.895 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.216 | 15.216 | 15.216 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052794 | 0.052794 | 0.052794 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12902 | 0.12902 | 0.12902 | 0.0 | 0.84 Other | | 0.01194 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306084 ave 306084 max 306084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306084 Ave neighs/atom = 153.042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.669865943417, Press = 13.0214143519562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13683.615 -13683.615 -13769.188 -13769.188 331.17468 331.17468 31279.071 31279.071 2172.3969 2172.3969 8000 -13680.283 -13680.283 -13766.694 -13766.694 334.41832 334.41832 31304.137 31304.137 -366.4992 -366.4992 Loop time of 16.1339 on 1 procs for 1000 steps with 2000 atoms Performance: 5.355 ns/day, 4.482 hours/ns, 61.981 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.655 | 15.655 | 15.655 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14256 | 0.14256 | 0.14256 | 0.0 | 0.88 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27895 | 0.27895 | 0.27895 | 0.0 | 1.73 Other | | 0.05747 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307118 ave 307118 max 307118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307118 Ave neighs/atom = 153.559 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.01308863093, Press = -6.0922008059936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13680.283 -13680.283 -13766.694 -13766.694 334.41832 334.41832 31304.137 31304.137 -366.4992 -366.4992 9000 -13686.2 -13686.2 -13773.077 -13773.077 336.21985 336.21985 31291.656 31291.656 493.95637 493.95637 Loop time of 14.4198 on 1 procs for 1000 steps with 2000 atoms Performance: 5.992 ns/day, 4.005 hours/ns, 69.349 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.004 | 14.004 | 14.004 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06582 | 0.06582 | 0.06582 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29815 | 0.29815 | 0.29815 | 0.0 | 2.07 Other | | 0.05202 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306412 ave 306412 max 306412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306412 Ave neighs/atom = 153.206 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.985683426482, Press = 5.47902064323076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13686.2 -13686.2 -13773.077 -13773.077 336.21985 336.21985 31291.656 31291.656 493.95637 493.95637 10000 -13682.052 -13682.052 -13766.609 -13766.609 327.24197 327.24197 31289.202 31289.202 1432.9166 1432.9166 Loop time of 14.3912 on 1 procs for 1000 steps with 2000 atoms Performance: 6.004 ns/day, 3.998 hours/ns, 69.487 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.938 | 13.938 | 13.938 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14343 | 0.14343 | 0.14343 | 0.0 | 1.00 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.29753 | 0.29753 | 0.29753 | 0.0 | 2.07 Other | | 0.01219 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306906 ave 306906 max 306906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306906 Ave neighs/atom = 153.453 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.582553711913, Press = 21.195481430819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13682.052 -13682.052 -13766.609 -13766.609 327.24197 327.24197 31289.202 31289.202 1432.9166 1432.9166 11000 -13682.737 -13682.737 -13770.567 -13770.567 339.91273 339.91273 31338.075 31338.075 -4357.306 -4357.306 Loop time of 14.0652 on 1 procs for 1000 steps with 2000 atoms Performance: 6.143 ns/day, 3.907 hours/ns, 71.097 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.683 | 13.683 | 13.683 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12243 | 0.12243 | 0.12243 | 0.0 | 0.87 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24819 | 0.24819 | 0.24819 | 0.0 | 1.76 Other | | 0.01186 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306866 ave 306866 max 306866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306866 Ave neighs/atom = 153.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.132191973609, Press = 0.256433600905506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13682.737 -13682.737 -13770.567 -13770.567 339.91273 339.91273 31338.075 31338.075 -4357.306 -4357.306 12000 -13682.882 -13682.882 -13770.393 -13770.393 338.67592 338.67592 31293.995 31293.995 368.54623 368.54623 Loop time of 16.2871 on 1 procs for 1000 steps with 2000 atoms Performance: 5.305 ns/day, 4.524 hours/ns, 61.398 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.886 | 15.886 | 15.886 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2031 | 0.2031 | 0.2031 | 0.0 | 1.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18636 | 0.18636 | 0.18636 | 0.0 | 1.14 Other | | 0.012 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305448 ave 305448 max 305448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305448 Ave neighs/atom = 152.724 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.82606717544, Press = 0.630875088366517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13682.882 -13682.882 -13770.393 -13770.393 338.67592 338.67592 31293.995 31293.995 368.54623 368.54623 13000 -13683.661 -13683.661 -13769.573 -13769.573 332.48821 332.48821 31291.654 31291.654 840.9134 840.9134 Loop time of 16.8972 on 1 procs for 1000 steps with 2000 atoms Performance: 5.113 ns/day, 4.694 hours/ns, 59.182 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.507 | 16.507 | 16.507 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092403 | 0.092403 | 0.092403 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24628 | 0.24628 | 0.24628 | 0.0 | 1.46 Other | | 0.0519 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306666 ave 306666 max 306666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306666 Ave neighs/atom = 153.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.800109104395, Press = 1.19379331069665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13683.661 -13683.661 -13769.573 -13769.573 332.48821 332.48821 31291.654 31291.654 840.9134 840.9134 14000 -13681.427 -13681.427 -13770.617 -13770.617 345.17509 345.17509 31290.725 31290.725 884.19388 884.19388 Loop time of 17.1721 on 1 procs for 1000 steps with 2000 atoms Performance: 5.031 ns/day, 4.770 hours/ns, 58.234 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.93 | 16.93 | 16.93 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06275 | 0.06275 | 0.06275 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16704 | 0.16704 | 0.16704 | 0.0 | 0.97 Other | | 0.01197 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306856 ave 306856 max 306856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306856 Ave neighs/atom = 153.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.859184065869, Press = 5.53925369441405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13681.427 -13681.427 -13770.617 -13770.617 345.17509 345.17509 31290.725 31290.725 884.19388 884.19388 15000 -13684.016 -13684.016 -13769.436 -13769.436 330.58654 330.58654 31341.383 31341.383 -4702.7187 -4702.7187 Loop time of 17.0868 on 1 procs for 1000 steps with 2000 atoms Performance: 5.057 ns/day, 4.746 hours/ns, 58.525 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.756 | 16.756 | 16.756 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092752 | 0.092752 | 0.092752 | 0.0 | 0.54 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20609 | 0.20609 | 0.20609 | 0.0 | 1.21 Other | | 0.03199 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306748 ave 306748 max 306748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306748 Ave neighs/atom = 153.374 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.207707732935, Press = 7.16918714702763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13684.016 -13684.016 -13769.436 -13769.436 330.58654 330.58654 31341.383 31341.383 -4702.7187 -4702.7187 16000 -13681.293 -13681.293 -13766.85 -13766.85 331.11353 331.11353 31308.102 31308.102 -541.27449 -541.27449 Loop time of 17.1863 on 1 procs for 1000 steps with 2000 atoms Performance: 5.027 ns/day, 4.774 hours/ns, 58.186 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.777 | 16.777 | 16.777 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093437 | 0.093437 | 0.093437 | 0.0 | 0.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30342 | 0.30342 | 0.30342 | 0.0 | 1.77 Other | | 0.0121 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305374 ave 305374 max 305374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305374 Ave neighs/atom = 152.687 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.292416879232, Press = -5.45262807765845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13681.293 -13681.293 -13766.85 -13766.85 331.11353 331.11353 31308.102 31308.102 -541.27449 -541.27449 17000 -13682.264 -13682.264 -13768.445 -13768.445 333.52791 333.52791 31293.7 31293.7 698.23254 698.23254 Loop time of 17.1135 on 1 procs for 1000 steps with 2000 atoms Performance: 5.049 ns/day, 4.754 hours/ns, 58.433 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.762 | 16.762 | 16.762 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092837 | 0.092837 | 0.092837 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22638 | 0.22638 | 0.22638 | 0.0 | 1.32 Other | | 0.03201 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306150 ave 306150 max 306150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306150 Ave neighs/atom = 153.075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.616070043063, Press = -0.61931562864707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13682.264 -13682.264 -13768.445 -13768.445 333.52791 333.52791 31293.7 31293.7 698.23254 698.23254 18000 -13688.113 -13688.113 -13772.787 -13772.787 327.69777 327.69777 31283.236 31283.236 953.55731 953.55731 Loop time of 16.6248 on 1 procs for 1000 steps with 2000 atoms Performance: 5.197 ns/day, 4.618 hours/ns, 60.151 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.352 | 16.352 | 16.352 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093626 | 0.093626 | 0.093626 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16722 | 0.16722 | 0.16722 | 0.0 | 1.01 Other | | 0.01213 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306602 ave 306602 max 306602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306602 Ave neighs/atom = 153.301 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.485072375249, Press = 2.49510117254873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13688.113 -13688.113 -13772.787 -13772.787 327.69777 327.69777 31283.236 31283.236 953.55731 953.55731 19000 -13683.034 -13683.034 -13768.406 -13768.406 330.39768 330.39768 31324.323 31324.323 -2686.0615 -2686.0615 Loop time of 16.3289 on 1 procs for 1000 steps with 2000 atoms Performance: 5.291 ns/day, 4.536 hours/ns, 61.241 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.905 | 15.905 | 15.905 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14709 | 0.14709 | 0.14709 | 0.0 | 0.90 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26538 | 0.26538 | 0.26538 | 0.0 | 1.63 Other | | 0.01187 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307044 ave 307044 max 307044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307044 Ave neighs/atom = 153.522 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.29192845978, Press = 3.16481996731882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13683.034 -13683.034 -13768.406 -13768.406 330.39768 330.39768 31324.323 31324.323 -2686.0615 -2686.0615 20000 -13685.101 -13685.101 -13769.12 -13769.12 325.16099 325.16099 31324.555 31324.555 -2769.7717 -2769.7717 Loop time of 15.8156 on 1 procs for 1000 steps with 2000 atoms Performance: 5.463 ns/day, 4.393 hours/ns, 63.229 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.445 | 15.445 | 15.445 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052331 | 0.052331 | 0.052331 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3061 | 0.3061 | 0.3061 | 0.0 | 1.94 Other | | 0.0119 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305570 ave 305570 max 305570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305570 Ave neighs/atom = 152.785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.16690765755, Press = -4.47953650253642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13685.101 -13685.101 -13769.12 -13769.12 325.16099 325.16099 31324.555 31324.555 -2769.7717 -2769.7717 21000 -13680.955 -13680.955 -13767.993 -13767.993 336.84376 336.84376 31283.026 31283.026 2051.1481 2051.1481 Loop time of 15.0924 on 1 procs for 1000 steps with 2000 atoms Performance: 5.725 ns/day, 4.192 hours/ns, 66.259 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.782 | 14.782 | 14.782 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032618 | 0.032618 | 0.032618 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26624 | 0.26624 | 0.26624 | 0.0 | 1.76 Other | | 0.01194 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305692 ave 305692 max 305692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305692 Ave neighs/atom = 152.846 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.047971114832, Press = 2.12425758552601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13680.955 -13680.955 -13767.993 -13767.993 336.84376 336.84376 31283.026 31283.026 2051.1481 2051.1481 22000 -13683.918 -13683.918 -13769.401 -13769.401 330.82806 330.82806 31307.453 31307.453 -921.92305 -921.92305 Loop time of 15.1816 on 1 procs for 1000 steps with 2000 atoms Performance: 5.691 ns/day, 4.217 hours/ns, 65.869 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.851 | 14.851 | 14.851 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09275 | 0.09275 | 0.09275 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2063 | 0.2063 | 0.2063 | 0.0 | 1.36 Other | | 0.03197 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306990 ave 306990 max 306990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306990 Ave neighs/atom = 153.495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.059782056615, Press = 2.44420072033549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13683.918 -13683.918 -13769.401 -13769.401 330.82806 330.82806 31307.453 31307.453 -921.92305 -921.92305 23000 -13681.09 -13681.09 -13767.473 -13767.473 334.31174 334.31174 31307.193 31307.193 -468.00636 -468.00636 Loop time of 14.9349 on 1 procs for 1000 steps with 2000 atoms Performance: 5.785 ns/day, 4.149 hours/ns, 66.957 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.594 | 14.594 | 14.594 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13259 | 0.13259 | 0.13259 | 0.0 | 0.89 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19653 | 0.19653 | 0.19653 | 0.0 | 1.32 Other | | 0.01209 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306304 ave 306304 max 306304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306304 Ave neighs/atom = 153.152 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.013806321145, Press = 2.38793334039758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13681.09 -13681.09 -13767.473 -13767.473 334.31174 334.31174 31307.193 31307.193 -468.00636 -468.00636 24000 -13687.505 -13687.505 -13771.6 -13771.6 325.45507 325.45507 31310.686 31310.686 -1562.6257 -1562.6257 Loop time of 14.4757 on 1 procs for 1000 steps with 2000 atoms Performance: 5.969 ns/day, 4.021 hours/ns, 69.081 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.118 | 14.118 | 14.118 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093151 | 0.093151 | 0.093151 | 0.0 | 0.64 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20579 | 0.20579 | 0.20579 | 0.0 | 1.42 Other | | 0.05856 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306260 ave 306260 max 306260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306260 Ave neighs/atom = 153.13 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.918060216849, Press = 0.924510103108634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13687.505 -13687.505 -13771.6 -13771.6 325.45507 325.45507 31310.686 31310.686 -1562.6257 -1562.6257 25000 -13683.912 -13683.912 -13768.896 -13768.896 328.89548 328.89548 31282.859 31282.859 1757.8502 1757.8502 Loop time of 13.8708 on 1 procs for 1000 steps with 2000 atoms Performance: 6.229 ns/day, 3.853 hours/ns, 72.094 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.526 | 13.526 | 13.526 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092552 | 0.092552 | 0.092552 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18062 | 0.18062 | 0.18062 | 0.0 | 1.30 Other | | 0.07204 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306260 ave 306260 max 306260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306260 Ave neighs/atom = 153.13 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.895735218101, Press = -0.0996105445746622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13683.912 -13683.912 -13768.896 -13768.896 328.89548 328.89548 31282.859 31282.859 1757.8502 1757.8502 26000 -13687.354 -13687.354 -13771.71 -13771.71 326.46543 326.46543 31278.285 31278.285 1918.2596 1918.2596 Loop time of 14.4143 on 1 procs for 1000 steps with 2000 atoms Performance: 5.994 ns/day, 4.004 hours/ns, 69.375 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.03 | 14.03 | 14.03 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10684 | 0.10684 | 0.10684 | 0.0 | 0.74 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24496 | 0.24496 | 0.24496 | 0.0 | 1.70 Other | | 0.03201 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307078 ave 307078 max 307078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307078 Ave neighs/atom = 153.539 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.728486422863, Press = 2.08100643522275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13687.354 -13687.354 -13771.71 -13771.71 326.46543 326.46543 31278.285 31278.285 1918.2596 1918.2596 27000 -13684.276 -13684.276 -13769.841 -13769.841 331.1458 331.1458 31317.346 31317.346 -1864.5559 -1864.5559 Loop time of 13.8158 on 1 procs for 1000 steps with 2000 atoms Performance: 6.254 ns/day, 3.838 hours/ns, 72.381 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.564 | 13.564 | 13.564 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072514 | 0.072514 | 0.072514 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16698 | 0.16698 | 0.16698 | 0.0 | 1.21 Other | | 0.01186 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307424 ave 307424 max 307424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307424 Ave neighs/atom = 153.712 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.710313330509, Press = 2.03279215411845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13684.276 -13684.276 -13769.841 -13769.841 331.1458 331.1458 31317.346 31317.346 -1864.5559 -1864.5559 28000 -13683.593 -13683.593 -13769.468 -13769.468 332.34478 332.34478 31309.668 31309.668 -1322.4786 -1322.4786 Loop time of 13.2767 on 1 procs for 1000 steps with 2000 atoms Performance: 6.508 ns/day, 3.688 hours/ns, 75.320 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.968 | 12.968 | 12.968 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072552 | 0.072552 | 0.072552 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22435 | 0.22435 | 0.22435 | 0.0 | 1.69 Other | | 0.01195 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306108 ave 306108 max 306108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306108 Ave neighs/atom = 153.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.714721708019, Press = -1.59260542669073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13683.593 -13683.593 -13769.468 -13769.468 332.34478 332.34478 31309.668 31309.668 -1322.4786 -1322.4786 29000 -13685.742 -13685.742 -13771.512 -13771.512 331.93872 331.93872 31260.837 31260.837 3740.3935 3740.3935 Loop time of 13.4551 on 1 procs for 1000 steps with 2000 atoms Performance: 6.421 ns/day, 3.738 hours/ns, 74.321 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.111 | 13.111 | 13.111 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092719 | 0.092719 | 0.092719 | 0.0 | 0.69 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19904 | 0.19904 | 0.19904 | 0.0 | 1.48 Other | | 0.05223 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306190 ave 306190 max 306190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306190 Ave neighs/atom = 153.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.751243957619, Press = 0.232244232902394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13685.742 -13685.742 -13771.512 -13771.512 331.93872 331.93872 31260.837 31260.837 3740.3935 3740.3935 30000 -13681.185 -13681.185 -13770.59 -13770.59 346.00673 346.00673 31291.625 31291.625 878.00375 878.00375 Loop time of 14.0258 on 1 procs for 1000 steps with 2000 atoms Performance: 6.160 ns/day, 3.896 hours/ns, 71.297 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.724 | 13.724 | 13.724 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072621 | 0.072621 | 0.072621 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17675 | 0.17675 | 0.17675 | 0.0 | 1.26 Other | | 0.05269 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307780 ave 307780 max 307780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307780 Ave neighs/atom = 153.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.727206782139, Press = 5.80763329486556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13681.185 -13681.185 -13770.59 -13770.59 346.00673 346.00673 31291.625 31291.625 878.00375 878.00375 31000 -13681.165 -13681.165 -13767.879 -13767.879 335.59248 335.59248 31332.123 31332.123 -3426.4407 -3426.4407 Loop time of 13.6837 on 1 procs for 1000 steps with 2000 atoms Performance: 6.314 ns/day, 3.801 hours/ns, 73.080 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.413 | 13.413 | 13.413 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072661 | 0.072661 | 0.072661 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16639 | 0.16639 | 0.16639 | 0.0 | 1.22 Other | | 0.03199 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307024 ave 307024 max 307024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307024 Ave neighs/atom = 153.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.789302708307, Press = 0.702769353188202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13681.165 -13681.165 -13767.879 -13767.879 335.59248 335.59248 31332.123 31332.123 -3426.4407 -3426.4407 32000 -13686.067 -13686.067 -13769.798 -13769.798 324.04491 324.04491 31296.922 31296.922 111.30127 111.30127 Loop time of 13.6261 on 1 procs for 1000 steps with 2000 atoms Performance: 6.341 ns/day, 3.785 hours/ns, 73.389 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.394 | 13.394 | 13.394 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073006 | 0.073006 | 0.073006 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14667 | 0.14667 | 0.14667 | 0.0 | 1.08 Other | | 0.01198 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305542 ave 305542 max 305542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305542 Ave neighs/atom = 152.771 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.862242115313, Press = -0.252282615506548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13686.067 -13686.067 -13769.798 -13769.798 324.04491 324.04491 31296.922 31296.922 111.30127 111.30127 33000 -13685.844 -13685.844 -13769.914 -13769.914 325.36045 325.36045 31262.429 31262.429 3741.3964 3741.3964 Loop time of 14.2772 on 1 procs for 1000 steps with 2000 atoms Performance: 6.052 ns/day, 3.966 hours/ns, 70.042 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.795 | 13.795 | 13.795 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11305 | 0.11305 | 0.11305 | 0.0 | 0.79 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31699 | 0.31699 | 0.31699 | 0.0 | 2.22 Other | | 0.0519 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306526 ave 306526 max 306526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306526 Ave neighs/atom = 153.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.909776391756, Press = 0.773804917605911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13685.844 -13685.844 -13769.914 -13769.914 325.36045 325.36045 31262.429 31262.429 3741.3964 3741.3964 34000 -13683.044 -13683.044 -13768.82 -13768.82 331.96211 331.96211 31304.574 31304.574 -701.07294 -701.07294 Loop time of 12.9984 on 1 procs for 1000 steps with 2000 atoms Performance: 6.647 ns/day, 3.611 hours/ns, 76.933 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.788 | 12.788 | 12.788 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032206 | 0.032206 | 0.032206 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16602 | 0.16602 | 0.16602 | 0.0 | 1.28 Other | | 0.01183 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307630 ave 307630 max 307630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307630 Ave neighs/atom = 153.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.831597562661, Press = 2.526691108031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13683.044 -13683.044 -13768.82 -13768.82 331.96211 331.96211 31304.574 31304.574 -701.07294 -701.07294 35000 -13682.172 -13682.172 -13767.359 -13767.359 329.6831 329.6831 31325.936 31325.936 -2602.9305 -2602.9305 Loop time of 13.6303 on 1 procs for 1000 steps with 2000 atoms Performance: 6.339 ns/day, 3.786 hours/ns, 73.366 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.329 | 13.329 | 13.329 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033392 | 0.033392 | 0.033392 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23603 | 0.23603 | 0.23603 | 0.0 | 1.73 Other | | 0.03179 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306388 ave 306388 max 306388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306388 Ave neighs/atom = 153.194 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.767489274747, Press = -0.298620832065669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13682.172 -13682.172 -13767.359 -13767.359 329.6831 329.6831 31325.936 31325.936 -2602.9305 -2602.9305 36000 -13686.105 -13686.105 -13772.163 -13772.163 333.05472 333.05472 31292.324 31292.324 328.04405 328.04405 Loop time of 13.5642 on 1 procs for 1000 steps with 2000 atoms Performance: 6.370 ns/day, 3.768 hours/ns, 73.723 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.313 | 13.313 | 13.313 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052557 | 0.052557 | 0.052557 | 0.0 | 0.39 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14664 | 0.14664 | 0.14664 | 0.0 | 1.08 Other | | 0.05215 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305856 ave 305856 max 305856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305856 Ave neighs/atom = 152.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.682134656345, Press = 0.00588393334814898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13686.105 -13686.105 -13772.163 -13772.163 333.05472 333.05472 31292.324 31292.324 328.04405 328.04405 37000 -13684.959 -13684.959 -13772.056 -13772.056 337.0728 337.0728 31288.105 31288.105 911.25465 911.25465 Loop time of 12.8678 on 1 procs for 1000 steps with 2000 atoms Performance: 6.714 ns/day, 3.574 hours/ns, 77.714 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.566 | 12.566 | 12.566 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16283 | 0.16283 | 0.16283 | 0.0 | 1.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.12709 | 0.12709 | 0.12709 | 0.0 | 0.99 Other | | 0.01199 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306866 ave 306866 max 306866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306866 Ave neighs/atom = 153.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.661945186955, Press = 0.999806452174077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13684.959 -13684.959 -13772.056 -13772.056 337.0728 337.0728 31288.105 31288.105 911.25465 911.25465 38000 -13681.791 -13681.791 -13769.2 -13769.2 338.28274 338.28274 31304.933 31304.933 -711.41475 -711.41475 Loop time of 12.8552 on 1 procs for 1000 steps with 2000 atoms Performance: 6.721 ns/day, 3.571 hours/ns, 77.790 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.575 | 12.575 | 12.575 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052301 | 0.052301 | 0.052301 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19621 | 0.19621 | 0.19621 | 0.0 | 1.53 Other | | 0.03177 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307092 ave 307092 max 307092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307092 Ave neighs/atom = 153.546 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.664402585276, Press = 1.37620391481739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13681.791 -13681.791 -13769.2 -13769.2 338.28274 338.28274 31304.933 31304.933 -711.41475 -711.41475 39000 -13686.876 -13686.876 -13773.282 -13773.282 334.40014 334.40014 31325.3 31325.3 -3220.0213 -3220.0213 Loop time of 12.9256 on 1 procs for 1000 steps with 2000 atoms Performance: 6.684 ns/day, 3.590 hours/ns, 77.366 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.487 | 12.487 | 12.487 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11258 | 0.11258 | 0.11258 | 0.0 | 0.87 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29421 | 0.29421 | 0.29421 | 0.0 | 2.28 Other | | 0.03199 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306260 ave 306260 max 306260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306260 Ave neighs/atom = 153.13 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.638205813206, Press = 0.498931595312292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13686.876 -13686.876 -13773.282 -13773.282 334.40014 334.40014 31325.3 31325.3 -3220.0213 -3220.0213 40000 -13680.801 -13680.801 -13768.282 -13768.282 338.56256 338.56256 31285.135 31285.135 1809.2375 1809.2375 Loop time of 13.0893 on 1 procs for 1000 steps with 2000 atoms Performance: 6.601 ns/day, 3.636 hours/ns, 76.398 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.759 | 12.759 | 12.759 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072415 | 0.072415 | 0.072415 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22629 | 0.22629 | 0.22629 | 0.0 | 1.73 Other | | 0.03187 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305908 ave 305908 max 305908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305908 Ave neighs/atom = 152.954 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.660105174163, Press = -0.899834570308829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13680.801 -13680.801 -13768.282 -13768.282 338.56256 338.56256 31285.135 31285.135 1809.2375 1809.2375 41000 -13684.408 -13684.408 -13771.396 -13771.396 336.65222 336.65222 31273.846 31273.846 2670.0872 2670.0872 Loop time of 12.736 on 1 procs for 1000 steps with 2000 atoms Performance: 6.784 ns/day, 3.538 hours/ns, 78.518 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.394 | 12.394 | 12.394 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092712 | 0.092712 | 0.092712 | 0.0 | 0.73 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23714 | 0.23714 | 0.23714 | 0.0 | 1.86 Other | | 0.01205 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307116 ave 307116 max 307116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307116 Ave neighs/atom = 153.558 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.674456888617, Press = 1.80116798521777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13684.408 -13684.408 -13771.396 -13771.396 336.65222 336.65222 31273.846 31273.846 2670.0872 2670.0872 42000 -13686.421 -13686.421 -13770.716 -13770.716 326.22886 326.22886 31313.393 31313.393 -1645.4197 -1645.4197 Loop time of 13.1795 on 1 procs for 1000 steps with 2000 atoms Performance: 6.556 ns/day, 3.661 hours/ns, 75.875 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.95 | 12.95 | 12.95 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052208 | 0.052208 | 0.052208 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12585 | 0.12585 | 0.12585 | 0.0 | 0.95 Other | | 0.05188 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307506 ave 307506 max 307506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307506 Ave neighs/atom = 153.753 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.667444951618, Press = 1.12265926790794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13686.421 -13686.421 -13770.716 -13770.716 326.22886 326.22886 31313.393 31313.393 -1645.4197 -1645.4197 43000 -13683.325 -13683.325 -13770.274 -13770.274 336.50185 336.50185 31301.426 31301.426 -249.93171 -249.93171 Loop time of 11.7972 on 1 procs for 1000 steps with 2000 atoms Performance: 7.324 ns/day, 3.277 hours/ns, 84.766 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.547 | 11.547 | 11.547 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03202 | 0.03202 | 0.03202 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20624 | 0.20624 | 0.20624 | 0.0 | 1.75 Other | | 0.01183 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306302 ave 306302 max 306302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306302 Ave neighs/atom = 153.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.596701550391, Press = -0.0559655844204444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13683.325 -13683.325 -13770.274 -13770.274 336.50185 336.50185 31301.426 31301.426 -249.93171 -249.93171 44000 -13687.499 -13687.499 -13773.031 -13773.031 331.01739 331.01739 31285.606 31285.606 859.45808 859.45808 Loop time of 12.5016 on 1 procs for 1000 steps with 2000 atoms Performance: 6.911 ns/day, 3.473 hours/ns, 79.990 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.141 | 12.141 | 12.141 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052175 | 0.052175 | 0.052175 | 0.0 | 0.42 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.27628 | 0.27628 | 0.27628 | 0.0 | 2.21 Other | | 0.03189 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306532 ave 306532 max 306532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306532 Ave neighs/atom = 153.266 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.575313568943, Press = 0.719087919995056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13687.499 -13687.499 -13773.031 -13773.031 331.01739 331.01739 31285.606 31285.606 859.45808 859.45808 45000 -13683.481 -13683.481 -13772.975 -13772.975 346.3502 346.3502 31290.01 31290.01 686.37364 686.37364 Loop time of 11.9111 on 1 procs for 1000 steps with 2000 atoms Performance: 7.254 ns/day, 3.309 hours/ns, 83.955 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.69 | 11.69 | 11.69 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052318 | 0.052318 | 0.052318 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15694 | 0.15694 | 0.15694 | 0.0 | 1.32 Other | | 0.01199 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306788 ave 306788 max 306788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306788 Ave neighs/atom = 153.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.54165286065, Press = 0.785226535920879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13683.481 -13683.481 -13772.975 -13772.975 346.3502 346.3502 31290.01 31290.01 686.37364 686.37364 46000 -13689.833 -13689.833 -13773.692 -13773.692 324.5396 324.5396 31296.921 31296.921 -160.97381 -160.97381 Loop time of 12.254 on 1 procs for 1000 steps with 2000 atoms Performance: 7.051 ns/day, 3.404 hours/ns, 81.606 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.965 | 11.965 | 11.965 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07156 | 0.07156 | 0.07156 | 0.0 | 0.58 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18533 | 0.18533 | 0.18533 | 0.0 | 1.51 Other | | 0.03172 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306862 ave 306862 max 306862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306862 Ave neighs/atom = 153.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.497143051422, Press = 0.516575303486158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13689.833 -13689.833 -13773.692 -13773.692 324.5396 324.5396 31296.921 31296.921 -160.97381 -160.97381 47000 -13682.868 -13682.868 -13766.983 -13766.983 325.53307 325.53307 31290.266 31290.266 1295.3704 1295.3704 Loop time of 10.8517 on 1 procs for 1000 steps with 2000 atoms Performance: 7.962 ns/day, 3.014 hours/ns, 92.152 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.662 | 10.662 | 10.662 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032108 | 0.032108 | 0.032108 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12575 | 0.12575 | 0.12575 | 0.0 | 1.16 Other | | 0.03183 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306856 ave 306856 max 306856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306856 Ave neighs/atom = 153.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.485670041458, Press = 0.294585994136314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13682.868 -13682.868 -13766.983 -13766.983 325.53307 325.53307 31290.266 31290.266 1295.3704 1295.3704 48000 -13683.197 -13683.197 -13770.997 -13770.997 339.79473 339.79473 31306.159 31306.159 -963.19091 -963.19091 Loop time of 12.3749 on 1 procs for 1000 steps with 2000 atoms Performance: 6.982 ns/day, 3.437 hours/ns, 80.808 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.072 | 12.072 | 12.072 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082165 | 0.082165 | 0.082165 | 0.0 | 0.66 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20876 | 0.20876 | 0.20876 | 0.0 | 1.69 Other | | 0.01235 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306714 ave 306714 max 306714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306714 Ave neighs/atom = 153.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.48712596634, Press = 1.06353661702983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13683.197 -13683.197 -13770.997 -13770.997 339.79473 339.79473 31306.159 31306.159 -963.19091 -963.19091 49000 -13687.072 -13687.072 -13772.365 -13772.365 330.0923 330.0923 31321.976 31321.976 -2677.4262 -2677.4262 Loop time of 11.4317 on 1 procs for 1000 steps with 2000 atoms Performance: 7.558 ns/day, 3.175 hours/ns, 87.476 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.141 | 11.141 | 11.141 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051793 | 0.051793 | 0.051793 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22643 | 0.22643 | 0.22643 | 0.0 | 1.98 Other | | 0.01199 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306352 ave 306352 max 306352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306352 Ave neighs/atom = 153.176 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.500844376336, Press = -1.11432895631086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13687.072 -13687.072 -13772.365 -13772.365 330.0923 330.0923 31321.976 31321.976 -2677.4262 -2677.4262 50000 -13682.308 -13682.308 -13768.501 -13768.501 333.57437 333.57437 31265.365 31265.365 3928.6381 3928.6381 Loop time of 11.3133 on 1 procs for 1000 steps with 2000 atoms Performance: 7.637 ns/day, 3.143 hours/ns, 88.392 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.022 | 11.022 | 11.022 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072094 | 0.072094 | 0.072094 | 0.0 | 0.64 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20761 | 0.20761 | 0.20761 | 0.0 | 1.84 Other | | 0.01193 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305918 ave 305918 max 305918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305918 Ave neighs/atom = 152.959 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.466464098242, Press = 0.0381282112109017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13682.308 -13682.308 -13768.501 -13768.501 333.57437 333.57437 31265.365 31265.365 3928.6381 3928.6381 51000 -13688.148 -13688.148 -13771.204 -13771.204 321.43344 321.43344 31271.956 31271.956 2541.1204 2541.1204 Loop time of 11.3355 on 1 procs for 1000 steps with 2000 atoms Performance: 7.622 ns/day, 3.149 hours/ns, 88.218 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.105 | 11.105 | 11.105 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052184 | 0.052184 | 0.052184 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14643 | 0.14643 | 0.14643 | 0.0 | 1.29 Other | | 0.03192 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307618 ave 307618 max 307618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307618 Ave neighs/atom = 153.809 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.429591207873, Press = 1.15904759921151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13688.148 -13688.148 -13771.204 -13771.204 321.43344 321.43344 31271.956 31271.956 2541.1204 2541.1204 52000 -13684.441 -13684.441 -13771.541 -13771.541 337.08465 337.08465 31317.965 31317.965 -2252.1318 -2252.1318 Loop time of 10.1231 on 1 procs for 1000 steps with 2000 atoms Performance: 8.535 ns/day, 2.812 hours/ns, 98.784 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8648 | 9.8648 | 9.8648 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052517 | 0.052517 | 0.052517 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17378 | 0.17378 | 0.17378 | 0.0 | 1.72 Other | | 0.03189 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307376 ave 307376 max 307376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307376 Ave neighs/atom = 153.688 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.42302453996, Press = 0.91013008522017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13684.441 -13684.441 -13771.541 -13771.541 337.08465 337.08465 31317.965 31317.965 -2252.1318 -2252.1318 53000 -13680.897 -13680.897 -13767.426 -13767.426 334.87472 334.87472 31301.9 31301.9 -85.477075 -85.477075 Loop time of 10.5596 on 1 procs for 1000 steps with 2000 atoms Performance: 8.182 ns/day, 2.933 hours/ns, 94.700 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.237 | 10.237 | 10.237 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091748 | 0.091748 | 0.091748 | 0.0 | 0.87 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21919 | 0.21919 | 0.21919 | 0.0 | 2.08 Other | | 0.01171 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306022 ave 306022 max 306022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306022 Ave neighs/atom = 153.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.431762050635, Press = -0.325930932563328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13680.897 -13680.897 -13767.426 -13767.426 334.87472 334.87472 31301.9 31301.9 -85.477075 -85.477075 54000 -13683.227 -13683.227 -13767.557 -13767.557 326.36511 326.36511 31282.558 31282.558 1869.2144 1869.2144 Loop time of 8.42407 on 1 procs for 1000 steps with 2000 atoms Performance: 10.256 ns/day, 2.340 hours/ns, 118.707 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.236 | 8.236 | 8.236 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052474 | 0.052474 | 0.052474 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12396 | 0.12396 | 0.12396 | 0.0 | 1.47 Other | | 0.01165 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306686 ave 306686 max 306686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306686 Ave neighs/atom = 153.343 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.443901908495, Press = 0.0389272617389849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13683.227 -13683.227 -13767.557 -13767.557 326.36511 326.36511 31282.558 31282.558 1869.2144 1869.2144 55000 -13684.348 -13684.348 -13771.492 -13771.492 337.2548 337.2548 31293.491 31293.491 358.05235 358.05235 Loop time of 9.27709 on 1 procs for 1000 steps with 2000 atoms Performance: 9.313 ns/day, 2.577 hours/ns, 107.792 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9655 | 8.9655 | 8.9655 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092174 | 0.092174 | 0.092174 | 0.0 | 0.99 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16751 | 0.16751 | 0.16751 | 0.0 | 1.81 Other | | 0.05184 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306980 ave 306980 max 306980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306980 Ave neighs/atom = 153.49 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.39496478166, Press = 0.852407823815854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13684.348 -13684.348 -13771.492 -13771.492 337.2548 337.2548 31293.491 31293.491 358.05235 358.05235 56000 -13685.956 -13685.956 -13770.711 -13770.711 328.01256 328.01256 31323.038 31323.038 -2668.9596 -2668.9596 Loop time of 9.88431 on 1 procs for 1000 steps with 2000 atoms Performance: 8.741 ns/day, 2.746 hours/ns, 101.170 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6131 | 9.6131 | 9.6131 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071821 | 0.071821 | 0.071821 | 0.0 | 0.73 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.16748 | 0.16748 | 0.16748 | 0.0 | 1.69 Other | | 0.03184 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306856 ave 306856 max 306856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306856 Ave neighs/atom = 153.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.384459207584, Press = -0.148183504013139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13685.956 -13685.956 -13770.711 -13770.711 328.01256 328.01256 31323.038 31323.038 -2668.9596 -2668.9596 57000 -13680.702 -13680.702 -13768.409 -13768.409 339.43248 339.43248 31281.011 31281.011 2152.981 2152.981 Loop time of 11.033 on 1 procs for 1000 steps with 2000 atoms Performance: 7.831 ns/day, 3.065 hours/ns, 90.637 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.842 | 10.842 | 10.842 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032018 | 0.032018 | 0.032018 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12717 | 0.12717 | 0.12717 | 0.0 | 1.15 Other | | 0.03194 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305812 ave 305812 max 305812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305812 Ave neighs/atom = 152.906 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.368726990837, Press = -1.29000876669663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13680.702 -13680.702 -13768.409 -13768.409 339.43248 339.43248 31281.011 31281.011 2152.981 2152.981 58000 -13683.944 -13683.944 -13770.588 -13770.588 335.32132 335.32132 31268.014 31268.014 3162.1647 3162.1647 Loop time of 8.4369 on 1 procs for 1000 steps with 2000 atoms Performance: 10.241 ns/day, 2.344 hours/ns, 118.527 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2871 | 8.2871 | 8.2871 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051879 | 0.051879 | 0.051879 | 0.0 | 0.61 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.086322 | 0.086322 | 0.086322 | 0.0 | 1.02 Other | | 0.01155 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306968 ave 306968 max 306968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306968 Ave neighs/atom = 153.484 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.398042839341, Press = 1.33749331519118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13683.944 -13683.944 -13770.588 -13770.588 335.32132 335.32132 31268.014 31268.014 3162.1647 3162.1647 59000 -13681.575 -13681.575 -13769.976 -13769.976 342.1202 342.1202 31311.563 31311.563 -1546.6217 -1546.6217 Loop time of 8.82482 on 1 procs for 1000 steps with 2000 atoms Performance: 9.791 ns/day, 2.451 hours/ns, 113.317 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5726 | 8.5726 | 8.5726 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071269 | 0.071269 | 0.071269 | 0.0 | 0.81 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1692 | 0.1692 | 0.1692 | 0.0 | 1.92 Other | | 0.01177 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307510 ave 307510 max 307510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307510 Ave neighs/atom = 153.755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.473708007261, Press = 0.184748060713322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13681.575 -13681.575 -13769.976 -13769.976 342.1202 342.1202 31311.563 31311.563 -1546.6217 -1546.6217 60000 -13681.512 -13681.512 -13767.876 -13767.876 334.23993 334.23993 31311.131 31311.131 -1093.7583 -1093.7583 Loop time of 8.95225 on 1 procs for 1000 steps with 2000 atoms Performance: 9.651 ns/day, 2.487 hours/ns, 111.704 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7127 | 8.7127 | 8.7127 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081251 | 0.081251 | 0.081251 | 0.0 | 0.91 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14655 | 0.14655 | 0.14655 | 0.0 | 1.64 Other | | 0.01176 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306356 ave 306356 max 306356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306356 Ave neighs/atom = 153.178 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.485039920419, Press = 0.155788419926697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13681.512 -13681.512 -13767.876 -13767.876 334.23993 334.23993 31311.131 31311.131 -1093.7583 -1093.7583 61000 -13680.937 -13680.937 -13768.221 -13768.221 337.79882 337.79882 31320.236 31320.236 -2162.6791 -2162.6791 Loop time of 7.49902 on 1 procs for 1000 steps with 2000 atoms Performance: 11.521 ns/day, 2.083 hours/ns, 133.351 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.327 | 7.327 | 7.327 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031275 | 0.031275 | 0.031275 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10898 | 0.10898 | 0.10898 | 0.0 | 1.45 Other | | 0.03178 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306232 ave 306232 max 306232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306232 Ave neighs/atom = 153.116 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.51648616405, Press = -0.278837817791216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13680.937 -13680.937 -13768.221 -13768.221 337.79882 337.79882 31320.236 31320.236 -2162.6791 -2162.6791 62000 -13688.576 -13688.576 -13771.651 -13771.651 321.50849 321.50849 31264.367 31264.367 3322.0863 3322.0863 Loop time of 6.69494 on 1 procs for 1000 steps with 2000 atoms Performance: 12.905 ns/day, 1.860 hours/ns, 149.366 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5244 | 6.5244 | 6.5244 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051644 | 0.051644 | 0.051644 | 0.0 | 0.77 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.087116 | 0.087116 | 0.087116 | 0.0 | 1.30 Other | | 0.0318 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305918 ave 305918 max 305918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305918 Ave neighs/atom = 152.959 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.49421025562, Press = -0.0603388339095187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13688.576 -13688.576 -13771.651 -13771.651 321.50849 321.50849 31264.367 31264.367 3322.0863 3322.0863 63000 -13684.072 -13684.072 -13770.922 -13770.922 336.11748 336.11748 31296.599 31296.599 -56.022819 -56.022819 Loop time of 8.57844 on 1 procs for 1000 steps with 2000 atoms Performance: 10.072 ns/day, 2.383 hours/ns, 116.571 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4084 | 8.4084 | 8.4084 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051481 | 0.051481 | 0.051481 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1068 | 0.1068 | 0.1068 | 0.0 | 1.24 Other | | 0.01176 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307812 ave 307812 max 307812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307812 Ave neighs/atom = 153.906 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.477701316571, Press = 1.16203400305699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13684.072 -13684.072 -13770.922 -13770.922 336.11748 336.11748 31296.599 31296.599 -56.022819 -56.022819 64000 -13684.241 -13684.241 -13770.371 -13770.371 333.33007 333.33007 31335.111 31335.111 -3943.6806 -3943.6806 Loop time of 10.9708 on 1 procs for 1000 steps with 2000 atoms Performance: 7.875 ns/day, 3.047 hours/ns, 91.151 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.738 | 10.738 | 10.738 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072782 | 0.072782 | 0.072782 | 0.0 | 0.66 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.14795 | 0.14795 | 0.14795 | 0.0 | 1.35 Other | | 0.01196 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306664 ave 306664 max 306664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306664 Ave neighs/atom = 153.332 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.454799259308, Press = 0.416079234060031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13684.241 -13684.241 -13770.371 -13770.371 333.33007 333.33007 31335.111 31335.111 -3943.6806 -3943.6806 65000 -13684.323 -13684.323 -13769.387 -13769.387 329.20374 329.20374 31299.592 31299.592 -99.525708 -99.525708 Loop time of 11.1673 on 1 procs for 1000 steps with 2000 atoms Performance: 7.737 ns/day, 3.102 hours/ns, 89.547 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.904 | 10.904 | 10.904 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082201 | 0.082201 | 0.082201 | 0.0 | 0.74 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16908 | 0.16908 | 0.16908 | 0.0 | 1.51 Other | | 0.01187 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305530 ave 305530 max 305530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305530 Ave neighs/atom = 152.765 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.465348749003, Press = -0.176094722049963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13684.323 -13684.323 -13769.387 -13769.387 329.20374 329.20374 31299.592 31299.592 -99.525708 -99.525708 66000 -13685.65 -13685.65 -13771.474 -13771.474 332.14679 332.14679 31286.725 31286.725 1056.4526 1056.4526 Loop time of 10.5459 on 1 procs for 1000 steps with 2000 atoms Performance: 8.193 ns/day, 2.929 hours/ns, 94.824 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.29 | 10.29 | 10.29 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032388 | 0.032388 | 0.032388 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19113 | 0.19113 | 0.19113 | 0.0 | 1.81 Other | | 0.03208 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306494 ave 306494 max 306494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306494 Ave neighs/atom = 153.247 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.464438379114, Press = 0.431537557009097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13685.65 -13685.65 -13771.474 -13771.474 332.14679 332.14679 31286.725 31286.725 1056.4526 1056.4526 67000 -13685.244 -13685.244 -13772.144 -13772.144 336.31107 336.31107 31307.117 31307.117 -1021.1658 -1021.1658 Loop time of 10.4233 on 1 procs for 1000 steps with 2000 atoms Performance: 8.289 ns/day, 2.895 hours/ns, 95.939 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.17 | 10.17 | 10.17 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072187 | 0.072187 | 0.072187 | 0.0 | 0.69 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14886 | 0.14886 | 0.14886 | 0.0 | 1.43 Other | | 0.03178 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306902 ave 306902 max 306902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306902 Ave neighs/atom = 153.451 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.500477496879, Press = 0.275332965103641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13685.244 -13685.244 -13772.144 -13772.144 336.31107 336.31107 31307.117 31307.117 -1021.1658 -1021.1658 68000 -13688.889 -13688.889 -13771.566 -13771.566 319.97126 319.97126 31295.478 31295.478 130.828 130.828 Loop time of 9.06595 on 1 procs for 1000 steps with 2000 atoms Performance: 9.530 ns/day, 2.518 hours/ns, 110.303 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8161 | 8.8161 | 8.8161 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052065 | 0.052065 | 0.052065 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18597 | 0.18597 | 0.18597 | 0.0 | 2.05 Other | | 0.01175 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306452 ave 306452 max 306452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306452 Ave neighs/atom = 153.226 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.480310956505, Press = 0.406693991969319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13688.889 -13688.889 -13771.566 -13771.566 319.97126 319.97126 31295.478 31295.478 130.828 130.828 69000 -13683.808 -13683.808 -13769.456 -13769.456 331.46772 331.46772 31312.456 31312.456 -1403.5737 -1403.5737 Loop time of 9.41108 on 1 procs for 1000 steps with 2000 atoms Performance: 9.181 ns/day, 2.614 hours/ns, 106.258 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1263 | 9.1263 | 9.1263 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052424 | 0.052424 | 0.052424 | 0.0 | 0.56 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22014 | 0.22014 | 0.22014 | 0.0 | 2.34 Other | | 0.01215 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306796 ave 306796 max 306796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306796 Ave neighs/atom = 153.398 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.464135966324, Press = -0.0842078838650322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13683.808 -13683.808 -13769.456 -13769.456 331.46772 331.46772 31312.456 31312.456 -1403.5737 -1403.5737 70000 -13685.332 -13685.332 -13770.56 -13770.56 329.84216 329.84216 31280.288 31280.288 1786.5221 1786.5221 Loop time of 10.4313 on 1 procs for 1000 steps with 2000 atoms Performance: 8.283 ns/day, 2.898 hours/ns, 95.865 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.158 | 10.158 | 10.158 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031904 | 0.031904 | 0.031904 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20897 | 0.20897 | 0.20897 | 0.0 | 2.00 Other | | 0.03197 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306144 ave 306144 max 306144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306144 Ave neighs/atom = 153.072 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.430971617862, Press = -0.371136581149418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13685.332 -13685.332 -13770.56 -13770.56 329.84216 329.84216 31280.288 31280.288 1786.5221 1786.5221 71000 -13681.775 -13681.775 -13769.595 -13769.595 339.87251 339.87251 31279.35 31279.35 2009.4652 2009.4652 Loop time of 9.46834 on 1 procs for 1000 steps with 2000 atoms Performance: 9.125 ns/day, 2.630 hours/ns, 105.615 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2759 | 9.2759 | 9.2759 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052109 | 0.052109 | 0.052109 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.12835 | 0.12835 | 0.12835 | 0.0 | 1.36 Other | | 0.01198 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307170 ave 307170 max 307170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307170 Ave neighs/atom = 153.585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.449349149644, Press = 0.909027116255014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13681.775 -13681.775 -13769.595 -13769.595 339.87251 339.87251 31279.35 31279.35 2009.4652 2009.4652 72000 -13684.019 -13684.019 -13767.576 -13767.576 323.37335 323.37335 31335.394 31335.394 -3749.2322 -3749.2322 Loop time of 10.9137 on 1 procs for 1000 steps with 2000 atoms Performance: 7.917 ns/day, 3.032 hours/ns, 91.628 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.676 | 10.676 | 10.676 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05223 | 0.05223 | 0.05223 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17319 | 0.17319 | 0.17319 | 0.0 | 1.59 Other | | 0.01175 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307194 ave 307194 max 307194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307194 Ave neighs/atom = 153.597 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.455224860311, Press = 0.608693147503635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13684.019 -13684.019 -13767.576 -13767.576 323.37335 323.37335 31335.394 31335.394 -3749.2322 -3749.2322 73000 -13682.231 -13682.231 -13769.292 -13769.292 336.93637 336.93637 31304.998 31304.998 -563.63618 -563.63618 Loop time of 10.8469 on 1 procs for 1000 steps with 2000 atoms Performance: 7.965 ns/day, 3.013 hours/ns, 92.192 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.615 | 10.615 | 10.615 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032381 | 0.032381 | 0.032381 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1701 | 0.1701 | 0.1701 | 0.0 | 1.57 Other | | 0.02948 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305462 ave 305462 max 305462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305462 Ave neighs/atom = 152.731 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.456108778785, Press = -0.909205432259398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13682.231 -13682.231 -13769.292 -13769.292 336.93637 336.93637 31304.998 31304.998 -563.63618 -563.63618 74000 -13686.911 -13686.911 -13772.993 -13772.993 333.14571 333.14571 31275.121 31275.121 1984.1756 1984.1756 Loop time of 9.02912 on 1 procs for 1000 steps with 2000 atoms Performance: 9.569 ns/day, 2.508 hours/ns, 110.753 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8166 | 8.8166 | 8.8166 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071822 | 0.071822 | 0.071822 | 0.0 | 0.80 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12874 | 0.12874 | 0.12874 | 0.0 | 1.43 Other | | 0.01193 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306190 ave 306190 max 306190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306190 Ave neighs/atom = 153.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.427653982291, Press = 0.0990028639629691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13686.911 -13686.911 -13772.993 -13772.993 333.14571 333.14571 31275.121 31275.121 1984.1756 1984.1756 75000 -13682.581 -13682.581 -13770.48 -13770.48 340.17875 340.17875 31299.718 31299.718 -18.43004 -18.43004 Loop time of 10.4693 on 1 procs for 1000 steps with 2000 atoms Performance: 8.253 ns/day, 2.908 hours/ns, 95.517 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.236 | 10.236 | 10.236 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031954 | 0.031954 | 0.031954 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18982 | 0.18982 | 0.18982 | 0.0 | 1.81 Other | | 0.01198 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307210 ave 307210 max 307210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307210 Ave neighs/atom = 153.605 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.434143867936, Press = 0.44087630994557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13682.581 -13682.581 -13770.48 -13770.48 340.17875 340.17875 31299.718 31299.718 -18.43004 -18.43004 76000 -13685.059 -13685.059 -13771.225 -13771.225 333.46817 333.46817 31289.835 31289.835 639.07609 639.07609 Loop time of 9.9173 on 1 procs for 1000 steps with 2000 atoms Performance: 8.712 ns/day, 2.755 hours/ns, 100.834 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7347 | 9.7347 | 9.7347 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042231 | 0.042231 | 0.042231 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1085 | 0.1085 | 0.1085 | 0.0 | 1.09 Other | | 0.03181 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306510 ave 306510 max 306510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306510 Ave neighs/atom = 153.255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.396938569756, Press = 0.221532348549053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13685.059 -13685.059 -13771.225 -13771.225 333.46817 333.46817 31289.835 31289.835 639.07609 639.07609 77000 -13684.344 -13684.344 -13771.578 -13771.578 337.60459 337.60459 31307.025 31307.025 -1036.166 -1036.166 Loop time of 9.79056 on 1 procs for 1000 steps with 2000 atoms Performance: 8.825 ns/day, 2.720 hours/ns, 102.139 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.578 | 9.578 | 9.578 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032147 | 0.032147 | 0.032147 | 0.0 | 0.33 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14858 | 0.14858 | 0.14858 | 0.0 | 1.52 Other | | 0.03185 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306744 ave 306744 max 306744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306744 Ave neighs/atom = 153.372 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.408007731117, Press = 0.0657785482936506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13684.344 -13684.344 -13771.578 -13771.578 337.60459 337.60459 31307.025 31307.025 -1036.166 -1036.166 78000 -13685.81 -13685.81 -13770.858 -13770.858 329.14824 329.14824 31291.541 31291.541 666.2606 666.2606 Loop time of 9.35378 on 1 procs for 1000 steps with 2000 atoms Performance: 9.237 ns/day, 2.598 hours/ns, 106.909 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0785 | 9.0785 | 9.0785 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07448 | 0.07448 | 0.07448 | 0.0 | 0.80 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.18862 | 0.18862 | 0.18862 | 0.0 | 2.02 Other | | 0.01215 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306356 ave 306356 max 306356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306356 Ave neighs/atom = 153.178 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.421415133657, Press = -0.491372136526126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13685.81 -13685.81 -13770.858 -13770.858 329.14824 329.14824 31291.541 31291.541 666.2606 666.2606 79000 -13687.315 -13687.315 -13771.607 -13771.607 326.2161 326.2161 31257.04 31257.04 4195.4129 4195.4129 Loop time of 9.89302 on 1 procs for 1000 steps with 2000 atoms Performance: 8.733 ns/day, 2.748 hours/ns, 101.081 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.679 | 9.679 | 9.679 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052392 | 0.052392 | 0.052392 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14943 | 0.14943 | 0.14943 | 0.0 | 1.51 Other | | 0.01212 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306826 ave 306826 max 306826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306826 Ave neighs/atom = 153.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.440196234525, Press = 0.568183045468924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13687.315 -13687.315 -13771.607 -13771.607 326.2161 326.2161 31257.04 31257.04 4195.4129 4195.4129 80000 -13683.013 -13683.013 -13770.424 -13770.424 338.28913 338.28913 31314.809 31314.809 -1886.8439 -1886.8439 Loop time of 9.2285 on 1 procs for 1000 steps with 2000 atoms Performance: 9.362 ns/day, 2.563 hours/ns, 108.360 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8959 | 8.8959 | 8.8959 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07195 | 0.07195 | 0.07195 | 0.0 | 0.78 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24864 | 0.24864 | 0.24864 | 0.0 | 2.69 Other | | 0.01195 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307948 ave 307948 max 307948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307948 Ave neighs/atom = 153.974 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.41820377174, Press = 0.7076555475668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13683.013 -13683.013 -13770.424 -13770.424 338.28913 338.28913 31314.809 31314.809 -1886.8439 -1886.8439 81000 -13687.936 -13687.936 -13772.146 -13772.146 325.9023 325.9023 31317.02 31317.02 -2225.1283 -2225.1283 Loop time of 7.09029 on 1 procs for 1000 steps with 2000 atoms Performance: 12.186 ns/day, 1.970 hours/ns, 141.038 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9152 | 6.9152 | 6.9152 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032106 | 0.032106 | 0.032106 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13098 | 0.13098 | 0.13098 | 0.0 | 1.85 Other | | 0.01196 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306022 ave 306022 max 306022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306022 Ave neighs/atom = 153.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.395817438347, Press = -0.0250143228455507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13687.936 -13687.936 -13772.146 -13772.146 325.9023 325.9023 31317.02 31317.02 -2225.1283 -2225.1283 82000 -13684.501 -13684.501 -13769.394 -13769.394 328.5412 328.5412 31305.675 31305.675 -672.41656 -672.41656 Loop time of 10.737 on 1 procs for 1000 steps with 2000 atoms Performance: 8.047 ns/day, 2.982 hours/ns, 93.136 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.526 | 10.526 | 10.526 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072259 | 0.072259 | 0.072259 | 0.0 | 0.67 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.10726 | 0.10726 | 0.10726 | 0.0 | 1.00 Other | | 0.03188 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305882 ave 305882 max 305882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305882 Ave neighs/atom = 152.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.388803844637, Press = -0.0272036951511051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13684.501 -13684.501 -13769.394 -13769.394 328.5412 328.5412 31305.675 31305.675 -672.41656 -672.41656 83000 -13683.267 -13683.267 -13768.567 -13768.567 330.11996 330.11996 31295.004 31295.004 433.4045 433.4045 Loop time of 10.8026 on 1 procs for 1000 steps with 2000 atoms Performance: 7.998 ns/day, 3.001 hours/ns, 92.571 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.551 | 10.551 | 10.551 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052468 | 0.052468 | 0.052468 | 0.0 | 0.49 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.18736 | 0.18736 | 0.18736 | 0.0 | 1.73 Other | | 0.01184 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306290 ave 306290 max 306290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306290 Ave neighs/atom = 153.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.401003685837, Press = 0.147561528413019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13683.267 -13683.267 -13768.567 -13768.567 330.11996 330.11996 31295.004 31295.004 433.4045 433.4045 84000 -13684.567 -13684.567 -13771.708 -13771.708 337.24618 337.24618 31317.781 31317.781 -2073.0519 -2073.0519 Loop time of 12.1183 on 1 procs for 1000 steps with 2000 atoms Performance: 7.130 ns/day, 3.366 hours/ns, 82.520 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.827 | 11.827 | 11.827 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041982 | 0.041982 | 0.041982 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23708 | 0.23708 | 0.23708 | 0.0 | 1.96 Other | | 0.01183 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306620 ave 306620 max 306620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306620 Ave neighs/atom = 153.31 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.428691299905, Press = 0.15245727597904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13684.567 -13684.567 -13771.708 -13771.708 337.24618 337.24618 31317.781 31317.781 -2073.0519 -2073.0519 85000 -13679.364 -13679.364 -13767.696 -13767.696 341.85372 341.85372 31302.236 31302.236 -26.464368 -26.464368 Loop time of 11.508 on 1 procs for 1000 steps with 2000 atoms Performance: 7.508 ns/day, 3.197 hours/ns, 86.896 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.197 | 11.197 | 11.197 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07195 | 0.07195 | 0.07195 | 0.0 | 0.63 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20718 | 0.20718 | 0.20718 | 0.0 | 1.80 Other | | 0.03184 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305898 ave 305898 max 305898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305898 Ave neighs/atom = 152.949 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.46231158579, Press = -0.294360370713408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13679.364 -13679.364 -13767.696 -13767.696 341.85372 341.85372 31302.236 31302.236 -26.464368 -26.464368 86000 -13686.341 -13686.341 -13769.823 -13769.823 323.08613 323.08613 31272.578 31272.578 2933.3573 2933.3573 Loop time of 11.9104 on 1 procs for 1000 steps with 2000 atoms Performance: 7.254 ns/day, 3.308 hours/ns, 83.960 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.659 | 11.659 | 11.659 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052443 | 0.052443 | 0.052443 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16739 | 0.16739 | 0.16739 | 0.0 | 1.41 Other | | 0.03194 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306560 ave 306560 max 306560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306560 Ave neighs/atom = 153.28 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.488916743348, Press = 0.442271557894227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13686.341 -13686.341 -13769.823 -13769.823 323.08613 323.08613 31272.578 31272.578 2933.3573 2933.3573 87000 -13682.095 -13682.095 -13771.242 -13771.242 345.00818 345.00818 31329.245 31329.245 -3237.3451 -3237.3451 Loop time of 11.8354 on 1 procs for 1000 steps with 2000 atoms Performance: 7.300 ns/day, 3.288 hours/ns, 84.493 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.603 | 11.603 | 11.603 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032602 | 0.032602 | 0.032602 | 0.0 | 0.28 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.18761 | 0.18761 | 0.18761 | 0.0 | 1.59 Other | | 0.01182 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307418 ave 307418 max 307418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307418 Ave neighs/atom = 153.709 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.531402426507, Press = 0.550081989292623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13682.095 -13682.095 -13771.242 -13771.242 345.00818 345.00818 31329.245 31329.245 -3237.3451 -3237.3451 88000 -13686.962 -13686.962 -13770.881 -13770.881 324.77492 324.77492 31328.055 31328.055 -3552.1105 -3552.1105 Loop time of 12.6659 on 1 procs for 1000 steps with 2000 atoms Performance: 6.821 ns/day, 3.518 hours/ns, 78.952 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.35 | 12.35 | 12.35 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077509 | 0.077509 | 0.077509 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22659 | 0.22659 | 0.22659 | 0.0 | 1.79 Other | | 0.01192 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305660 ave 305660 max 305660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305660 Ave neighs/atom = 152.83 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.530010581242, Press = -0.83070657059799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13686.962 -13686.962 -13770.881 -13770.881 324.77492 324.77492 31328.055 31328.055 -3552.1105 -3552.1105 89000 -13683.199 -13683.199 -13770.518 -13770.518 337.93222 337.93222 31274.567 31274.567 2456.6002 2456.6002 Loop time of 13.9291 on 1 procs for 1000 steps with 2000 atoms Performance: 6.203 ns/day, 3.869 hours/ns, 71.792 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.657 | 13.657 | 13.657 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093666 | 0.093666 | 0.093666 | 0.0 | 0.67 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16616 | 0.16616 | 0.16616 | 0.0 | 1.19 Other | | 0.01178 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306002 ave 306002 max 306002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306002 Ave neighs/atom = 153.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.517594959918, Press = -0.370949711829229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13683.199 -13683.199 -13770.518 -13770.518 337.93222 337.93222 31274.567 31274.567 2456.6002 2456.6002 90000 -13684.294 -13684.294 -13771.046 -13771.046 335.73698 335.73698 31287.644 31287.644 1158.4783 1158.4783 Loop time of 13.996 on 1 procs for 1000 steps with 2000 atoms Performance: 6.173 ns/day, 3.888 hours/ns, 71.449 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.596 | 13.596 | 13.596 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15242 | 0.15242 | 0.15242 | 0.0 | 1.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23543 | 0.23543 | 0.23543 | 0.0 | 1.68 Other | | 0.01189 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307328 ave 307328 max 307328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307328 Ave neighs/atom = 153.664 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.519443682287, Press = 0.213188333981762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13684.294 -13684.294 -13771.046 -13771.046 335.73698 335.73698 31287.644 31287.644 1158.4783 1158.4783 91000 -13680.338 -13680.338 -13768.379 -13768.379 340.72643 340.72643 31295.696 31295.696 506.71002 506.71002 Loop time of 14.3806 on 1 procs for 1000 steps with 2000 atoms Performance: 6.008 ns/day, 3.995 hours/ns, 69.538 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.109 | 14.109 | 14.109 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072894 | 0.072894 | 0.072894 | 0.0 | 0.51 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16676 | 0.16676 | 0.16676 | 0.0 | 1.16 Other | | 0.03216 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306824 ave 306824 max 306824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306824 Ave neighs/atom = 153.412 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.556215966524, Press = 0.164415358300763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13680.338 -13680.338 -13768.379 -13768.379 340.72643 340.72643 31295.696 31295.696 506.71002 506.71002 92000 -13684.4 -13684.4 -13771.284 -13771.284 336.25008 336.25008 31308.504 31308.504 -1190.0608 -1190.0608 Loop time of 14.2518 on 1 procs for 1000 steps with 2000 atoms Performance: 6.062 ns/day, 3.959 hours/ns, 70.167 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.761 | 13.761 | 13.761 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15287 | 0.15287 | 0.15287 | 0.0 | 1.07 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.28584 | 0.28584 | 0.28584 | 0.0 | 2.01 Other | | 0.05197 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306704 ave 306704 max 306704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306704 Ave neighs/atom = 153.352 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.576198828176, Press = 0.366706697702593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13684.4 -13684.4 -13771.284 -13771.284 336.25008 336.25008 31308.504 31308.504 -1190.0608 -1190.0608 93000 -13682.726 -13682.726 -13772.104 -13772.104 345.90328 345.90328 31331.598 31331.598 -3645.3594 -3645.3594 Loop time of 14.1417 on 1 procs for 1000 steps with 2000 atoms Performance: 6.110 ns/day, 3.928 hours/ns, 70.713 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.851 | 13.851 | 13.851 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052762 | 0.052762 | 0.052762 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20614 | 0.20614 | 0.20614 | 0.0 | 1.46 Other | | 0.03194 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306470 ave 306470 max 306470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306470 Ave neighs/atom = 153.235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.617414697843, Press = -0.177092769567047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13682.726 -13682.726 -13772.104 -13772.104 345.90328 345.90328 31331.598 31331.598 -3645.3594 -3645.3594 94000 -13682.096 -13682.096 -13769.725 -13769.725 339.13288 339.13288 31286.656 31286.656 1388.3078 1388.3078 Loop time of 15.2155 on 1 procs for 1000 steps with 2000 atoms Performance: 5.678 ns/day, 4.227 hours/ns, 65.722 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.897 | 14.897 | 14.897 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091201 | 0.091201 | 0.091201 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13527 | 0.13527 | 0.13527 | 0.0 | 0.89 Other | | 0.09209 | | | 0.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305664 ave 305664 max 305664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305664 Ave neighs/atom = 152.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.617907950671, Press = -0.903648363276294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13682.096 -13682.096 -13769.725 -13769.725 339.13288 339.13288 31286.656 31286.656 1388.3078 1388.3078 95000 -13686.029 -13686.029 -13769.923 -13769.923 324.67792 324.67792 31262.784 31262.784 3909.2963 3909.2963 Loop time of 16.9775 on 1 procs for 1000 steps with 2000 atoms Performance: 5.089 ns/day, 4.716 hours/ns, 58.902 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.607 | 16.607 | 16.607 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092554 | 0.092554 | 0.092554 | 0.0 | 0.55 Output | 0.020066 | 0.020066 | 0.020066 | 0.0 | 0.12 Modify | 0.22565 | 0.22565 | 0.22565 | 0.0 | 1.33 Other | | 0.03197 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306954 ave 306954 max 306954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306954 Ave neighs/atom = 153.477 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.587758436474, Press = 0.552445722541838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13686.029 -13686.029 -13769.923 -13769.923 324.67792 324.67792 31262.784 31262.784 3909.2963 3909.2963 96000 -13683.46 -13683.46 -13770.838 -13770.838 338.16046 338.16046 31309.762 31309.762 -1174.287 -1174.287 Loop time of 16.8464 on 1 procs for 1000 steps with 2000 atoms Performance: 5.129 ns/day, 4.680 hours/ns, 59.360 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.499 | 16.499 | 16.499 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052287 | 0.052287 | 0.052287 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26299 | 0.26299 | 0.26299 | 0.0 | 1.56 Other | | 0.03177 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307690 ave 307690 max 307690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307690 Ave neighs/atom = 153.845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.591194363489, Press = 0.480064355233496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13683.46 -13683.46 -13770.838 -13770.838 338.16046 338.16046 31309.762 31309.762 -1174.287 -1174.287 97000 -13685.229 -13685.229 -13767.7 -13767.7 319.17241 319.17241 31303.957 31303.957 -359.80542 -359.80542 Loop time of 16.8597 on 1 procs for 1000 steps with 2000 atoms Performance: 5.125 ns/day, 4.683 hours/ns, 59.313 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.53 | 16.53 | 16.53 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052325 | 0.052325 | 0.052325 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24522 | 0.24522 | 0.24522 | 0.0 | 1.45 Other | | 0.03187 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306186 ave 306186 max 306186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306186 Ave neighs/atom = 153.093 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.578197954009, Press = 0.276711235232576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13685.229 -13685.229 -13767.7 -13767.7 319.17241 319.17241 31303.957 31303.957 -359.80542 -359.80542 98000 -13680.573 -13680.573 -13768.111 -13768.111 338.78313 338.78313 31317.689 31317.689 -1713.2674 -1713.2674 Loop time of 16.2164 on 1 procs for 1000 steps with 2000 atoms Performance: 5.328 ns/day, 4.505 hours/ns, 61.666 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.722 | 15.722 | 15.722 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1929 | 0.1929 | 0.1929 | 0.0 | 1.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28924 | 0.28924 | 0.28924 | 0.0 | 1.78 Other | | 0.01191 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306358 ave 306358 max 306358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306358 Ave neighs/atom = 153.179 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.59570765273, Press = -0.433194062524114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13680.573 -13680.573 -13768.111 -13768.111 338.78313 338.78313 31317.689 31317.689 -1713.2674 -1713.2674 99000 -13682.381 -13682.381 -13770.94 -13770.94 342.73073 342.73073 31248.404 31248.404 5234.6608 5234.6608 Loop time of 14.4997 on 1 procs for 1000 steps with 2000 atoms Performance: 5.959 ns/day, 4.028 hours/ns, 68.967 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.082 | 14.082 | 14.082 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072412 | 0.072412 | 0.072412 | 0.0 | 0.50 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.31332 | 0.31332 | 0.31332 | 0.0 | 2.16 Other | | 0.03184 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306186 ave 306186 max 306186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306186 Ave neighs/atom = 153.093 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.605474733787, Press = -0.386386013260885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13682.381 -13682.381 -13770.94 -13770.94 342.73073 342.73073 31248.404 31248.404 5234.6608 5234.6608 100000 -13684.469 -13684.469 -13768.118 -13768.118 323.72826 323.72826 31268.102 31268.102 3390.4064 3390.4064 Loop time of 16.5108 on 1 procs for 1000 steps with 2000 atoms Performance: 5.233 ns/day, 4.586 hours/ns, 60.566 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.121 | 16.121 | 16.121 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11267 | 0.11267 | 0.11267 | 0.0 | 0.68 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24483 | 0.24483 | 0.24483 | 0.0 | 1.48 Other | | 0.03196 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307930 ave 307930 max 307930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307930 Ave neighs/atom = 153.965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.617931158238, Press = 0.823984520828364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13684.469 -13684.469 -13768.118 -13768.118 323.72826 323.72826 31268.102 31268.102 3390.4064 3390.4064 101000 -13680.463 -13680.463 -13769.872 -13769.872 346.02492 346.02492 31326.208 31326.208 -2799.8126 -2799.8126 Loop time of 16.9898 on 1 procs for 1000 steps with 2000 atoms Performance: 5.085 ns/day, 4.719 hours/ns, 58.859 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.539 | 16.539 | 16.539 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11269 | 0.11269 | 0.11269 | 0.0 | 0.66 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.2855 | 0.2855 | 0.2855 | 0.0 | 1.68 Other | | 0.05213 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307552 ave 307552 max 307552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307552 Ave neighs/atom = 153.776 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.650682532385, Press = 0.069419203371074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13680.463 -13680.463 -13769.872 -13769.872 346.02492 346.02492 31326.208 31326.208 -2799.8126 -2799.8126 102000 -13685.252 -13685.252 -13770.47 -13770.47 329.80242 329.80242 31289.582 31289.582 1075.2277 1075.2277 Loop time of 16.5986 on 1 procs for 1000 steps with 2000 atoms Performance: 5.205 ns/day, 4.611 hours/ns, 60.246 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.209 | 16.209 | 16.209 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13258 | 0.13258 | 0.13258 | 0.0 | 0.80 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.20519 | 0.20519 | 0.20519 | 0.0 | 1.24 Other | | 0.05198 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305788 ave 305788 max 305788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305788 Ave neighs/atom = 152.894 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.678010575654, Press = -0.13272681004827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13685.252 -13685.252 -13770.47 -13770.47 329.80242 329.80242 31289.582 31289.582 1075.2277 1075.2277 103000 -13683.799 -13683.799 -13769.116 -13769.116 330.18638 330.18638 31277.275 31277.275 2435.2143 2435.2143 Loop time of 15.911 on 1 procs for 1000 steps with 2000 atoms Performance: 5.430 ns/day, 4.420 hours/ns, 62.849 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.442 | 15.442 | 15.442 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13235 | 0.13235 | 0.13235 | 0.0 | 0.83 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.32475 | 0.32475 | 0.32475 | 0.0 | 2.04 Other | | 0.01198 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306874 ave 306874 max 306874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306874 Ave neighs/atom = 153.437 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.697845037224, Press = 0.467423313994455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13683.799 -13683.799 -13769.116 -13769.116 330.18638 330.18638 31277.275 31277.275 2435.2143 2435.2143 104000 -13685.712 -13685.712 -13770.852 -13770.852 329.50345 329.50345 31336.098 31336.098 -4217.6097 -4217.6097 Loop time of 15.7785 on 1 procs for 1000 steps with 2000 atoms Performance: 5.476 ns/day, 4.383 hours/ns, 63.377 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.432 | 15.432 | 15.432 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13288 | 0.13288 | 0.13288 | 0.0 | 0.84 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16174 | 0.16174 | 0.16174 | 0.0 | 1.03 Other | | 0.0521 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307226 ave 307226 max 307226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307226 Ave neighs/atom = 153.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.670613811002, Press = 0.536046322258146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13685.712 -13685.712 -13770.852 -13770.852 329.50345 329.50345 31336.098 31336.098 -4217.6097 -4217.6097 105000 -13684.958 -13684.958 -13769.188 -13769.188 325.97834 325.97834 31304.16 31304.16 -591.17542 -591.17542 Loop time of 16.1731 on 1 procs for 1000 steps with 2000 atoms Performance: 5.342 ns/day, 4.493 hours/ns, 61.831 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.904 | 15.904 | 15.904 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05265 | 0.05265 | 0.05265 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20489 | 0.20489 | 0.20489 | 0.0 | 1.27 Other | | 0.01199 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305564 ave 305564 max 305564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305564 Ave neighs/atom = 152.782 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.669774095076, Press = -0.454600329318581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13684.958 -13684.958 -13769.188 -13769.188 325.97834 325.97834 31304.16 31304.16 -591.17542 -591.17542 106000 -13683.341 -13683.341 -13770.552 -13770.552 337.51631 337.51631 31291.216 31291.216 892.96989 892.96989 Loop time of 14.6129 on 1 procs for 1000 steps with 2000 atoms Performance: 5.913 ns/day, 4.059 hours/ns, 68.433 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.343 | 14.343 | 14.343 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07374 | 0.07374 | 0.07374 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1646 | 0.1646 | 0.1646 | 0.0 | 1.13 Other | | 0.03175 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306392 ave 306392 max 306392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306392 Ave neighs/atom = 153.196 Neighbor list builds = 0 Dangerous builds = 0 if "${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" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.667176173006, Press = 0.0494121845216683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13683.341 -13683.341 -13770.552 -13770.552 337.51631 337.51631 31291.216 31291.216 892.96989 892.96989 107000 -13682.498 -13682.498 -13770.892 -13770.892 342.09614 342.09614 31303.155 31303.155 -425.01849 -425.01849 Loop time of 15.212 on 1 procs for 1000 steps with 2000 atoms Performance: 5.680 ns/day, 4.226 hours/ns, 65.738 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.783 | 14.783 | 14.783 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13241 | 0.13241 | 0.13241 | 0.0 | 0.87 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26467 | 0.26467 | 0.26467 | 0.0 | 1.74 Other | | 0.03176 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306774 ave 306774 max 306774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306774 Ave neighs/atom = 153.387 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.70556112698, Press = 0.123315250137279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13682.498 -13682.498 -13770.892 -13770.892 342.09614 342.09614 31303.155 31303.155 -425.01849 -425.01849 108000 -13686.206 -13686.206 -13772.078 -13772.078 332.33439 332.33439 31310.452 31310.452 -1565.0436 -1565.0436 Loop time of 14.2222 on 1 procs for 1000 steps with 2000 atoms Performance: 6.075 ns/day, 3.951 hours/ns, 70.312 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.904 | 13.904 | 13.904 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062155 | 0.062155 | 0.062155 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2446 | 0.2446 | 0.2446 | 0.0 | 1.72 Other | | 0.01162 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306348 ave 306348 max 306348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306348 Ave neighs/atom = 153.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.709135157272, Press = 0.251624973443563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13686.206 -13686.206 -13772.078 -13772.078 332.33439 332.33439 31310.452 31310.452 -1565.0436 -1565.0436 109000 -13682.895 -13682.895 -13769.056 -13769.056 333.45056 333.45056 31302.96 31302.96 -192.31337 -192.31337 Loop time of 13.8116 on 1 procs for 1000 steps with 2000 atoms Performance: 6.256 ns/day, 3.837 hours/ns, 72.403 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.542 | 13.542 | 13.542 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15249 | 0.15249 | 0.15249 | 0.0 | 1.10 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10519 | 0.10519 | 0.10519 | 0.0 | 0.76 Other | | 0.01196 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306340 ave 306340 max 306340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306340 Ave neighs/atom = 153.17 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.699876961862, Press = -0.336350540260659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13682.895 -13682.895 -13769.056 -13769.056 333.45056 333.45056 31302.96 31302.96 -192.31337 -192.31337 110000 -13686.576 -13686.576 -13771.94 -13771.94 330.36679 330.36679 31263.492 31263.492 3484.5508 3484.5508 Loop time of 14.1605 on 1 procs for 1000 steps with 2000 atoms Performance: 6.101 ns/day, 3.933 hours/ns, 70.619 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.791 | 13.791 | 13.791 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13264 | 0.13264 | 0.13264 | 0.0 | 0.94 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22537 | 0.22537 | 0.22537 | 0.0 | 1.59 Other | | 0.01197 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306500 ave 306500 max 306500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306500 Ave neighs/atom = 153.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.688792360763, Press = 0.182681453882907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13686.576 -13686.576 -13771.94 -13771.94 330.36679 330.36679 31263.492 31263.492 3484.5508 3484.5508 111000 -13677.864 -13677.864 -13767.135 -13767.135 345.48653 345.48653 31307.488 31307.488 -617.64944 -617.64944 Loop time of 13.0046 on 1 procs for 1000 steps with 2000 atoms Performance: 6.644 ns/day, 3.612 hours/ns, 76.896 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.697 | 12.697 | 12.697 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072079 | 0.072079 | 0.072079 | 0.0 | 0.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20421 | 0.20421 | 0.20421 | 0.0 | 1.57 Other | | 0.0317 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307736 ave 307736 max 307736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307736 Ave neighs/atom = 153.868 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.705631712658, Press = 0.472116545079613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13677.864 -13677.864 -13767.135 -13767.135 345.48653 345.48653 31307.488 31307.488 -617.64944 -617.64944 112000 -13685.707 -13685.707 -13770.759 -13770.759 329.16012 329.16012 31326.808 31326.808 -3150.7648 -3150.7648 Loop time of 11.5916 on 1 procs for 1000 steps with 2000 atoms Performance: 7.454 ns/day, 3.220 hours/ns, 86.270 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.243 | 11.243 | 11.243 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13205 | 0.13205 | 0.13205 | 0.0 | 1.14 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18462 | 0.18462 | 0.18462 | 0.0 | 1.59 Other | | 0.0318 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306048 ave 306048 max 306048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306048 Ave neighs/atom = 153.024 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.732105859143, Press = -0.0486161605237383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13685.707 -13685.707 -13770.759 -13770.759 329.16012 329.16012 31326.808 31326.808 -3150.7648 -3150.7648 113000 -13681.277 -13681.277 -13766.95 -13766.95 331.56159 331.56159 31278.664 31278.664 2530.3032 2530.3032 Loop time of 13.1137 on 1 procs for 1000 steps with 2000 atoms Performance: 6.589 ns/day, 3.643 hours/ns, 76.256 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.835 | 12.835 | 12.835 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072166 | 0.072166 | 0.072166 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19489 | 0.19489 | 0.19489 | 0.0 | 1.49 Other | | 0.01171 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305650 ave 305650 max 305650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305650 Ave neighs/atom = 152.825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.748731806892, Press = -0.554093716911382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13681.277 -13681.277 -13766.95 -13766.95 331.56159 331.56159 31278.664 31278.664 2530.3032 2530.3032 114000 -13685.529 -13685.529 -13770.379 -13770.379 328.37924 328.37924 31256.832 31256.832 4465.0333 4465.0333 Loop time of 12.0904 on 1 procs for 1000 steps with 2000 atoms Performance: 7.146 ns/day, 3.358 hours/ns, 82.710 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.822 | 11.822 | 11.822 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13222 | 0.13222 | 0.13222 | 0.0 | 1.09 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12476 | 0.12476 | 0.12476 | 0.0 | 1.03 Other | | 0.01174 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307110 ave 307110 max 307110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307110 Ave neighs/atom = 153.555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.760699517503, Press = 0.826926608972417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13685.529 -13685.529 -13770.379 -13770.379 328.37924 328.37924 31256.832 31256.832 4465.0333 4465.0333 115000 -13681.183 -13681.183 -13766.53 -13766.53 330.30203 330.30203 31307.963 31307.963 -631.15453 -631.15453 Loop time of 13.4237 on 1 procs for 1000 steps with 2000 atoms Performance: 6.436 ns/day, 3.729 hours/ns, 74.495 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.153 | 13.153 | 13.153 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052472 | 0.052472 | 0.052472 | 0.0 | 0.39 Output | 0.020074 | 0.020074 | 0.020074 | 0.0 | 0.15 Modify | 0.16594 | 0.16594 | 0.16594 | 0.0 | 1.24 Other | | 0.03194 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307720 ave 307720 max 307720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307720 Ave neighs/atom = 153.86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.765512468419, Press = 0.296352227547144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13681.183 -13681.183 -13766.53 -13766.53 330.30203 330.30203 31307.963 31307.963 -631.15453 -631.15453 116000 -13686.796 -13686.796 -13769.798 -13769.798 321.22744 321.22744 31314.098 31314.098 -1745.9125 -1745.9125 Loop time of 12.9649 on 1 procs for 1000 steps with 2000 atoms Performance: 6.664 ns/day, 3.601 hours/ns, 77.131 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.58 | 12.58 | 12.58 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05216 | 0.05216 | 0.05216 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28089 | 0.28089 | 0.28089 | 0.0 | 2.17 Other | | 0.05198 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306398 ave 306398 max 306398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306398 Ave neighs/atom = 153.199 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.770564063748, Press = 0.136961432974695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13686.796 -13686.796 -13769.798 -13769.798 321.22744 321.22744 31314.098 31314.098 -1745.9125 -1745.9125 117000 -13682.038 -13682.038 -13769.866 -13769.866 339.90607 339.90607 31300.882 31300.882 -174.09975 -174.09975 Loop time of 12.2757 on 1 procs for 1000 steps with 2000 atoms Performance: 7.038 ns/day, 3.410 hours/ns, 81.462 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.946 | 11.946 | 11.946 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16339 | 0.16339 | 0.16339 | 0.0 | 1.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11455 | 0.11455 | 0.11455 | 0.0 | 0.93 Other | | 0.05175 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306210 ave 306210 max 306210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306210 Ave neighs/atom = 153.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.787813019286, Press = -0.325777266928373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13682.038 -13682.038 -13769.866 -13769.866 339.90607 339.90607 31300.882 31300.882 -174.09975 -174.09975 118000 -13685.143 -13685.143 -13769.863 -13769.863 327.87496 327.87496 31272.854 31272.854 2682.0655 2682.0655 Loop time of 13.179 on 1 procs for 1000 steps with 2000 atoms Performance: 6.556 ns/day, 3.661 hours/ns, 75.878 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.89 | 12.89 | 12.89 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092454 | 0.092454 | 0.092454 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1851 | 0.1851 | 0.1851 | 0.0 | 1.40 Other | | 0.0119 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306520 ave 306520 max 306520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306520 Ave neighs/atom = 153.26 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.802499355894, Press = 0.388298721668105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13685.143 -13685.143 -13769.863 -13769.863 327.87496 327.87496 31272.854 31272.854 2682.0655 2682.0655 119000 -13681.964 -13681.964 -13769.217 -13769.217 337.68041 337.68041 31309.637 31309.637 -1160.1543 -1160.1543 Loop time of 12.6894 on 1 procs for 1000 steps with 2000 atoms Performance: 6.809 ns/day, 3.525 hours/ns, 78.806 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.391 | 12.391 | 12.391 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052117 | 0.052117 | 0.052117 | 0.0 | 0.41 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21459 | 0.21459 | 0.21459 | 0.0 | 1.69 Other | | 0.03191 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307202 ave 307202 max 307202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307202 Ave neighs/atom = 153.601 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.829466485444, Press = 0.136537610052199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13681.964 -13681.964 -13769.217 -13769.217 337.68041 337.68041 31309.637 31309.637 -1160.1543 -1160.1543 120000 -13682.574 -13682.574 -13769.041 -13769.041 334.63678 334.63678 31286.354 31286.354 1590.9489 1590.9489 Loop time of 13.2411 on 1 procs for 1000 steps with 2000 atoms Performance: 6.525 ns/day, 3.678 hours/ns, 75.523 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.033 | 13.033 | 13.033 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052126 | 0.052126 | 0.052126 | 0.0 | 0.39 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12397 | 0.12397 | 0.12397 | 0.0 | 0.94 Other | | 0.03172 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306256 ave 306256 max 306256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306256 Ave neighs/atom = 153.128 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.822913085985, Press = 0.0230884244831261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -13682.574 -13682.574 -13769.041 -13769.041 334.63678 334.63678 31286.354 31286.354 1590.9489 1590.9489 121000 -13683.75 -13683.75 -13769.903 -13769.903 333.42135 333.42135 31297.872 31297.872 42.012932 42.012932 Loop time of 12.6344 on 1 procs for 1000 steps with 2000 atoms Performance: 6.838 ns/day, 3.510 hours/ns, 79.149 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.327 | 12.327 | 12.327 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072089 | 0.072089 | 0.072089 | 0.0 | 0.57 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2042 | 0.2042 | 0.2042 | 0.0 | 1.62 Other | | 0.03161 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307006 ave 307006 max 307006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307006 Ave neighs/atom = 153.503 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.85372689136, Press = 0.432165531736816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -13683.75 -13683.75 -13769.903 -13769.903 333.42135 333.42135 31297.872 31297.872 42.012932 42.012932 122000 -13681.752 -13681.752 -13769.943 -13769.943 341.30925 341.30925 31328.53 31328.53 -3182.4821 -3182.4821 Loop time of 13.1295 on 1 procs for 1000 steps with 2000 atoms Performance: 6.581 ns/day, 3.647 hours/ns, 76.164 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.898 | 12.898 | 12.898 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072087 | 0.072087 | 0.072087 | 0.0 | 0.55 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12742 | 0.12742 | 0.12742 | 0.0 | 0.97 Other | | 0.03173 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306554 ave 306554 max 306554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306554 Ave neighs/atom = 153.277 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.859470595085, Press = 0.0652100683147234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -13681.752 -13681.752 -13769.943 -13769.943 341.30925 341.30925 31328.53 31328.53 -3182.4821 -3182.4821 123000 -13691.092 -13691.092 -13773.399 -13773.399 318.53555 318.53555 31266.232 31266.232 2883.8223 2883.8223 Loop time of 13.6974 on 1 procs for 1000 steps with 2000 atoms Performance: 6.308 ns/day, 3.805 hours/ns, 73.007 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.349 | 13.349 | 13.349 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13205 | 0.13205 | 0.13205 | 0.0 | 0.96 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16422 | 0.16422 | 0.16422 | 0.0 | 1.20 Other | | 0.05179 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305756 ave 305756 max 305756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305756 Ave neighs/atom = 152.878 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.848725599488, Press = -0.698457259589028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -13691.092 -13691.092 -13773.399 -13773.399 318.53555 318.53555 31266.232 31266.232 2883.8223 2883.8223 124000 -13683.261 -13683.261 -13768.685 -13768.685 330.60178 330.60178 31260.74 31260.74 4074.9835 4074.9835 Loop time of 13.5946 on 1 procs for 1000 steps with 2000 atoms Performance: 6.355 ns/day, 3.776 hours/ns, 73.558 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.246 | 13.246 | 13.246 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092127 | 0.092127 | 0.092127 | 0.0 | 0.68 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22452 | 0.22452 | 0.22452 | 0.0 | 1.65 Other | | 0.03181 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307616 ave 307616 max 307616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307616 Ave neighs/atom = 153.808 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.832306755639, Press = 0.461633700010042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -13683.261 -13683.261 -13768.685 -13768.685 330.60178 330.60178 31260.74 31260.74 4074.9835 4074.9835 125000 -13687.293 -13687.293 -13771.994 -13771.994 327.79869 327.79869 31309.559 31309.559 -1503.8661 -1503.8661 Loop time of 13.1116 on 1 procs for 1000 steps with 2000 atoms Performance: 6.590 ns/day, 3.642 hours/ns, 76.268 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.772 | 12.772 | 12.772 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052665 | 0.052665 | 0.052665 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25483 | 0.25483 | 0.25483 | 0.0 | 1.94 Other | | 0.03193 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307606 ave 307606 max 307606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307606 Ave neighs/atom = 153.803 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.829182921845, Press = 0.312536668089475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -13687.293 -13687.293 -13771.994 -13771.994 327.79869 327.79869 31309.559 31309.559 -1503.8661 -1503.8661 126000 -13682.52 -13682.52 -13769.776 -13769.776 337.69122 337.69122 31304.947 31304.947 -570.03315 -570.03315 Loop time of 11.4257 on 1 procs for 1000 steps with 2000 atoms Performance: 7.562 ns/day, 3.174 hours/ns, 87.522 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.104 | 11.104 | 11.104 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072345 | 0.072345 | 0.072345 | 0.0 | 0.63 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23803 | 0.23803 | 0.23803 | 0.0 | 2.08 Other | | 0.01176 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306290 ave 306290 max 306290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306290 Ave neighs/atom = 153.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.809726440526, Press = -0.152341791146345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -13682.52 -13682.52 -13769.776 -13769.776 337.69122 337.69122 31304.947 31304.947 -570.03315 -570.03315 127000 -13684.928 -13684.928 -13770.069 -13770.069 329.50654 329.50654 31279.926 31279.926 1808.9255 1808.9255 Loop time of 13.1891 on 1 procs for 1000 steps with 2000 atoms Performance: 6.551 ns/day, 3.664 hours/ns, 75.820 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.919 | 12.919 | 12.919 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032505 | 0.032505 | 0.032505 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18592 | 0.18592 | 0.18592 | 0.0 | 1.41 Other | | 0.05182 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306348 ave 306348 max 306348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306348 Ave neighs/atom = 153.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.795521955322, Press = 0.247528029155899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -13684.928 -13684.928 -13770.069 -13770.069 329.50654 329.50654 31279.926 31279.926 1808.9255 1808.9255 128000 -13683.787 -13683.787 -13768.48 -13768.48 327.77379 327.77379 31308.488 31308.488 -1056.502 -1056.502 Loop time of 13.0079 on 1 procs for 1000 steps with 2000 atoms Performance: 6.642 ns/day, 3.613 hours/ns, 76.876 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.67 | 12.67 | 12.67 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031927 | 0.031927 | 0.031927 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2744 | 0.2744 | 0.2744 | 0.0 | 2.11 Other | | 0.03174 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307084 ave 307084 max 307084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307084 Ave neighs/atom = 153.542 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.785441865443, Press = 0.697546987337407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -13683.787 -13683.787 -13768.48 -13768.48 327.77379 327.77379 31308.488 31308.488 -1056.502 -1056.502 129000 -13686.533 -13686.533 -13772.978 -13772.978 334.55282 334.55282 31345.158 31345.158 -5334.6677 -5334.6677 Loop time of 13.4376 on 1 procs for 1000 steps with 2000 atoms Performance: 6.430 ns/day, 3.733 hours/ns, 74.418 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.132 | 13.132 | 13.132 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072252 | 0.072252 | 0.072252 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20177 | 0.20177 | 0.20177 | 0.0 | 1.50 Other | | 0.03185 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306226 ave 306226 max 306226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306226 Ave neighs/atom = 153.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.789895280868, Press = -0.269878886704405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -13686.533 -13686.533 -13772.978 -13772.978 334.55282 334.55282 31345.158 31345.158 -5334.6677 -5334.6677 130000 -13682.071 -13682.071 -13769.112 -13769.112 336.85741 336.85741 31295.263 31295.263 663.08939 663.08939 Loop time of 12.9115 on 1 procs for 1000 steps with 2000 atoms Performance: 6.692 ns/day, 3.587 hours/ns, 77.450 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.574 | 12.574 | 12.574 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10084 | 0.10084 | 0.10084 | 0.0 | 0.78 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18424 | 0.18424 | 0.18424 | 0.0 | 1.43 Other | | 0.05209 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305124 ave 305124 max 305124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305124 Ave neighs/atom = 152.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.787651353606, Press = -0.14317493354522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -13682.071 -13682.071 -13769.112 -13769.112 336.85741 336.85741 31295.263 31295.263 663.08939 663.08939 131000 -13684.099 -13684.099 -13768.054 -13768.054 324.91299 324.91299 31276.087 31276.087 2539.9236 2539.9236 Loop time of 12.5356 on 1 procs for 1000 steps with 2000 atoms Performance: 6.892 ns/day, 3.482 hours/ns, 79.773 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.328 | 12.328 | 12.328 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031842 | 0.031842 | 0.031842 | 0.0 | 0.25 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.1442 | 0.1442 | 0.1442 | 0.0 | 1.15 Other | | 0.03176 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306518 ave 306518 max 306518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306518 Ave neighs/atom = 153.259 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.794543010295, Press = 0.277871440819548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -13684.099 -13684.099 -13768.054 -13768.054 324.91299 324.91299 31276.087 31276.087 2539.9236 2539.9236 132000 -13688.948 -13688.948 -13772.152 -13772.152 322.00784 322.00784 31306.91 31306.91 -1335.0349 -1335.0349 Loop time of 12.9572 on 1 procs for 1000 steps with 2000 atoms Performance: 6.668 ns/day, 3.599 hours/ns, 77.177 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.708 | 12.708 | 12.708 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032748 | 0.032748 | 0.032748 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20478 | 0.20478 | 0.20478 | 0.0 | 1.58 Other | | 0.01178 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307182 ave 307182 max 307182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307182 Ave neighs/atom = 153.591 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.770769366562, Press = 0.638245679299278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -13688.948 -13688.948 -13772.152 -13772.152 322.00784 322.00784 31306.91 31306.91 -1335.0349 -1335.0349 133000 -13684.849 -13684.849 -13769.603 -13769.603 328.00673 328.00673 31334.657 31334.657 -3795.3511 -3795.3511 Loop time of 12.9565 on 1 procs for 1000 steps with 2000 atoms Performance: 6.668 ns/day, 3.599 hours/ns, 77.181 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.653 | 12.653 | 12.653 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092523 | 0.092523 | 0.092523 | 0.0 | 0.71 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17889 | 0.17889 | 0.17889 | 0.0 | 1.38 Other | | 0.03191 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306340 ave 306340 max 306340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306340 Ave neighs/atom = 153.17 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.771855940249, Press = -0.255221435314255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -13684.849 -13684.849 -13769.603 -13769.603 328.00673 328.00673 31334.657 31334.657 -3795.3511 -3795.3511 134000 -13681.82 -13681.82 -13767.777 -13767.777 332.66282 332.66282 31283.726 31283.726 1868.9315 1868.9315 Loop time of 12.9094 on 1 procs for 1000 steps with 2000 atoms Performance: 6.693 ns/day, 3.586 hours/ns, 77.463 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.585 | 12.585 | 12.585 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14721 | 0.14721 | 0.14721 | 0.0 | 1.14 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.14495 | 0.14495 | 0.14495 | 0.0 | 1.12 Other | | 0.03181 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305366 ave 305366 max 305366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305366 Ave neighs/atom = 152.683 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.777507840295, Press = 0.00702755827547393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -13681.82 -13681.82 -13767.777 -13767.777 332.66282 332.66282 31283.726 31283.726 1868.9315 1868.9315 135000 -13684.216 -13684.216 -13770.229 -13770.229 332.87797 332.87797 31286.062 31286.062 1340.151 1340.151 Loop time of 12.82 on 1 procs for 1000 steps with 2000 atoms Performance: 6.739 ns/day, 3.561 hours/ns, 78.003 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.65 | 12.65 | 12.65 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033222 | 0.033222 | 0.033222 | 0.0 | 0.26 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.1248 | 0.1248 | 0.1248 | 0.0 | 0.97 Other | | 0.01198 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307076 ave 307076 max 307076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307076 Ave neighs/atom = 153.538 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.798960901516, Press = 0.381628446428401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -13684.216 -13684.216 -13770.229 -13770.229 332.87797 332.87797 31286.062 31286.062 1340.151 1340.151 136000 -13683.494 -13683.494 -13767.247 -13767.247 324.1321 324.1321 31308.765 31308.765 -864.92952 -864.92952 Loop time of 12.3345 on 1 procs for 1000 steps with 2000 atoms Performance: 7.005 ns/day, 3.426 hours/ns, 81.074 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.005 | 12.005 | 12.005 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072332 | 0.072332 | 0.072332 | 0.0 | 0.59 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24535 | 0.24535 | 0.24535 | 0.0 | 1.99 Other | | 0.01175 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306960 ave 306960 max 306960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306960 Ave neighs/atom = 153.48 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.800457823989, Press = 0.39153752582744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -13683.494 -13683.494 -13767.247 -13767.247 324.1321 324.1321 31308.765 31308.765 -864.92952 -864.92952 137000 -13688.199 -13688.199 -13772.706 -13772.706 327.05001 327.05001 31308.691 31308.691 -1414.4979 -1414.4979 Loop time of 11.9868 on 1 procs for 1000 steps with 2000 atoms Performance: 7.208 ns/day, 3.330 hours/ns, 83.425 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.759 | 11.759 | 11.759 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07195 | 0.07195 | 0.07195 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14433 | 0.14433 | 0.14433 | 0.0 | 1.20 Other | | 0.01171 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306164 ave 306164 max 306164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306164 Ave neighs/atom = 153.082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.792384230113, Press = -0.184566531308477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -13688.199 -13688.199 -13772.706 -13772.706 327.05001 327.05001 31308.691 31308.691 -1414.4979 -1414.4979 138000 -13683.367 -13683.367 -13771.027 -13771.027 339.2546 339.2546 31295.089 31295.089 454.07901 454.07901 Loop time of 12.3453 on 1 procs for 1000 steps with 2000 atoms Performance: 6.999 ns/day, 3.429 hours/ns, 81.002 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.148 | 12.148 | 12.148 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041714 | 0.041714 | 0.041714 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14429 | 0.14429 | 0.14429 | 0.0 | 1.17 Other | | 0.0116 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306310 ave 306310 max 306310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306310 Ave neighs/atom = 153.155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.77448586636, Press = 0.19151183550542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -13683.367 -13683.367 -13771.027 -13771.027 339.2546 339.2546 31295.089 31295.089 454.07901 454.07901 139000 -13686.24 -13686.24 -13771.247 -13771.247 328.98667 328.98667 31294.633 31294.633 124.74065 124.74065 Loop time of 11.0761 on 1 procs for 1000 steps with 2000 atoms Performance: 7.801 ns/day, 3.077 hours/ns, 90.285 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.758 | 10.758 | 10.758 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031866 | 0.031866 | 0.031866 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25431 | 0.25431 | 0.25431 | 0.0 | 2.30 Other | | 0.03181 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306890 ave 306890 max 306890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306890 Ave neighs/atom = 153.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.778364054018, Press = 0.259368883082467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -13686.24 -13686.24 -13771.247 -13771.247 328.98667 328.98667 31294.633 31294.633 124.74065 124.74065 140000 -13684.125 -13684.125 -13770.188 -13770.188 333.07324 333.07324 31313.404 31313.404 -1677.8357 -1677.8357 Loop time of 12.2674 on 1 procs for 1000 steps with 2000 atoms Performance: 7.043 ns/day, 3.408 hours/ns, 81.517 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.034 | 12.034 | 12.034 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072979 | 0.072979 | 0.072979 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14865 | 0.14865 | 0.14865 | 0.0 | 1.21 Other | | 0.01193 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306716 ave 306716 max 306716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306716 Ave neighs/atom = 153.358 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.755428402625, Press = -0.0149267480998928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -13684.125 -13684.125 -13770.188 -13770.188 333.07324 333.07324 31313.404 31313.404 -1677.8357 -1677.8357 141000 -13686.408 -13686.408 -13770.855 -13770.855 326.81789 326.81789 31262.884 31262.884 3651.8897 3651.8897 Loop time of 11.9469 on 1 procs for 1000 steps with 2000 atoms Performance: 7.232 ns/day, 3.319 hours/ns, 83.704 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.68 | 11.68 | 11.68 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072179 | 0.072179 | 0.072179 | 0.0 | 0.60 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.18273 | 0.18273 | 0.18273 | 0.0 | 1.53 Other | | 0.01185 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306090 ave 306090 max 306090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306090 Ave neighs/atom = 153.045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.752538687283, Press = -0.15712155177015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -13686.408 -13686.408 -13770.855 -13770.855 326.81789 326.81789 31262.884 31262.884 3651.8897 3651.8897 142000 -13681.338 -13681.338 -13770.091 -13770.091 343.48241 343.48241 31283.175 31283.175 1616.8937 1616.8937 Loop time of 11.5142 on 1 procs for 1000 steps with 2000 atoms Performance: 7.504 ns/day, 3.198 hours/ns, 86.849 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.325 | 11.325 | 11.325 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072992 | 0.072992 | 0.072992 | 0.0 | 0.63 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10459 | 0.10459 | 0.10459 | 0.0 | 0.91 Other | | 0.01176 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307616 ave 307616 max 307616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307616 Ave neighs/atom = 153.808 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.736366231336, Press = 0.761504093692883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -13681.338 -13681.338 -13770.091 -13770.091 343.48241 343.48241 31283.175 31283.175 1616.8937 1616.8937 143000 -13683.075 -13683.075 -13770.35 -13770.35 337.76333 337.76333 31325.348 31325.348 -2746.7754 -2746.7754 Loop time of 11.3853 on 1 procs for 1000 steps with 2000 atoms Performance: 7.589 ns/day, 3.163 hours/ns, 87.832 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.236 | 11.236 | 11.236 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031843 | 0.031843 | 0.031843 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10529 | 0.10529 | 0.10529 | 0.0 | 0.92 Other | | 0.01193 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307034 ave 307034 max 307034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307034 Ave neighs/atom = 153.517 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.740240200484, Press = 0.206669684140241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -13683.075 -13683.075 -13770.35 -13770.35 337.76333 337.76333 31325.348 31325.348 -2746.7754 -2746.7754 144000 -13685.122 -13685.122 -13769.293 -13769.293 325.75188 325.75188 31311.763 31311.763 -1411.0887 -1411.0887 Loop time of 11.3675 on 1 procs for 1000 steps with 2000 atoms Performance: 7.601 ns/day, 3.158 hours/ns, 87.970 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.092 | 11.092 | 11.092 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031807 | 0.031807 | 0.031807 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22951 | 0.22951 | 0.22951 | 0.0 | 2.02 Other | | 0.01386 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305636 ave 305636 max 305636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305636 Ave neighs/atom = 152.818 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.762225368057, Press = 3.12518116226708e-05 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -13685.122 -13685.122 -13769.293 -13769.293 325.75188 325.75188 31311.763 31311.763 -1411.0887 -1411.0887 145000 -13681.107 -13681.107 -13768.762 -13768.762 339.23485 339.23485 31290.639 31290.639 1032.0818 1032.0818 Loop time of 10.8214 on 1 procs for 1000 steps with 2000 atoms Performance: 7.984 ns/day, 3.006 hours/ns, 92.410 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.578 | 10.578 | 10.578 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054187 | 0.054187 | 0.054187 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17755 | 0.17755 | 0.17755 | 0.0 | 1.64 Other | | 0.01161 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306276 ave 306276 max 306276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306276 Ave neighs/atom = 153.138 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.778062584212, Press = -0.118948216175191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -13681.107 -13681.107 -13768.762 -13768.762 339.23485 339.23485 31290.639 31290.639 1032.0818 1032.0818 146000 -13689.205 -13689.205 -13773.993 -13773.993 328.14137 328.14137 31274.122 31274.122 1985.4944 1985.4944 Loop time of 11.2762 on 1 procs for 1000 steps with 2000 atoms Performance: 7.662 ns/day, 3.132 hours/ns, 88.683 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.008 | 11.008 | 11.008 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072174 | 0.072174 | 0.072174 | 0.0 | 0.64 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18414 | 0.18414 | 0.18414 | 0.0 | 1.63 Other | | 0.01172 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306930 ave 306930 max 306930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306930 Ave neighs/atom = 153.465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.770147187482, Press = 0.351649030808003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -13689.205 -13689.205 -13773.993 -13773.993 328.14137 328.14137 31274.122 31274.122 1985.4944 1985.4944 147000 -13683.174 -13683.174 -13771.853 -13771.853 343.19713 343.19713 31316.416 31316.416 -2046.1325 -2046.1325 Loop time of 11.2387 on 1 procs for 1000 steps with 2000 atoms Performance: 7.688 ns/day, 3.122 hours/ns, 88.979 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.9 | 10.9 | 10.9 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051906 | 0.051906 | 0.051906 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27519 | 0.27519 | 0.27519 | 0.0 | 2.45 Other | | 0.0117 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307454 ave 307454 max 307454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307454 Ave neighs/atom = 153.727 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.758948367908, Press = 0.266832210985612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -13683.174 -13683.174 -13771.853 -13771.853 343.19713 343.19713 31316.416 31316.416 -2046.1325 -2046.1325 148000 -13684.412 -13684.412 -13768.783 -13768.783 326.52372 326.52372 31319.761 31319.761 -2219.3259 -2219.3259 Loop time of 10.6757 on 1 procs for 1000 steps with 2000 atoms Performance: 8.093 ns/day, 2.965 hours/ns, 93.671 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.453 | 10.453 | 10.453 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1066 | 0.1066 | 0.1066 | 0.0 | 1.00 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.08431 | 0.08431 | 0.08431 | 0.0 | 0.79 Other | | 0.03175 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306176 ave 306176 max 306176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306176 Ave neighs/atom = 153.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.75256181026, Press = -0.236066044796548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -13684.412 -13684.412 -13768.783 -13768.783 326.52372 326.52372 31319.761 31319.761 -2219.3259 -2219.3259 149000 -13678.416 -13678.416 -13768.722 -13768.722 349.4916 349.4916 31270.48 31270.48 3180.9992 3180.9992 Loop time of 9.00278 on 1 procs for 1000 steps with 2000 atoms Performance: 9.597 ns/day, 2.501 hours/ns, 111.077 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7866 | 8.7866 | 8.7866 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051224 | 0.051224 | 0.051224 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15356 | 0.15356 | 0.15356 | 0.0 | 1.71 Other | | 0.01141 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305978 ave 305978 max 305978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305978 Ave neighs/atom = 152.989 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.767447001388, Press = -0.53670459854111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -13678.416 -13678.416 -13768.722 -13768.722 349.4916 349.4916 31270.48 31270.48 3180.9992 3180.9992 150000 -13685.432 -13685.432 -13771.698 -13771.698 333.86024 333.86024 31271.957 31271.957 2606.7734 2606.7734 Loop time of 10.5574 on 1 procs for 1000 steps with 2000 atoms Performance: 8.184 ns/day, 2.933 hours/ns, 94.720 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.341 | 10.341 | 10.341 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051548 | 0.051548 | 0.051548 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15339 | 0.15339 | 0.15339 | 0.0 | 1.45 Other | | 0.01145 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307390 ave 307390 max 307390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307390 Ave neighs/atom = 153.695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.780136301711, Press = 0.4411687305267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -13685.432 -13685.432 -13771.698 -13771.698 333.86024 333.86024 31271.957 31271.957 2606.7734 2606.7734 151000 -13680.266 -13680.266 -13768.811 -13768.811 342.67815 342.67815 31324.732 31324.732 -2479.7785 -2479.7785 Loop time of 10.1997 on 1 procs for 1000 steps with 2000 atoms Performance: 8.471 ns/day, 2.833 hours/ns, 98.042 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9921 | 9.9921 | 9.9921 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05164 | 0.05164 | 0.05164 | 0.0 | 0.51 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12425 | 0.12425 | 0.12425 | 0.0 | 1.22 Other | | 0.03176 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307374 ave 307374 max 307374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307374 Ave neighs/atom = 153.687 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.800058650884, Press = 0.334204685717565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -13680.266 -13680.266 -13768.811 -13768.811 342.67815 342.67815 31324.732 31324.732 -2479.7785 -2479.7785 152000 -13686.088 -13686.088 -13771.685 -13771.685 331.26722 331.26722 31300.69 31300.69 -436.09905 -436.09905 Loop time of 10.2805 on 1 procs for 1000 steps with 2000 atoms Performance: 8.404 ns/day, 2.856 hours/ns, 97.271 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.033 | 10.033 | 10.033 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031667 | 0.031667 | 0.031667 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.204 | 0.204 | 0.204 | 0.0 | 1.98 Other | | 0.0115 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305758 ave 305758 max 305758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305758 Ave neighs/atom = 152.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.810214915262, Press = -0.187191636538201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -13686.088 -13686.088 -13771.685 -13771.685 331.26722 331.26722 31300.69 31300.69 -436.09905 -436.09905 153000 -13684.519 -13684.519 -13769.681 -13769.681 329.58825 329.58825 31274.631 31274.631 2383.6974 2383.6974 Loop time of 9.7373 on 1 procs for 1000 steps with 2000 atoms Performance: 8.873 ns/day, 2.705 hours/ns, 102.698 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5589 | 9.5589 | 9.5589 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051165 | 0.051165 | 0.051165 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11574 | 0.11574 | 0.11574 | 0.0 | 1.19 Other | | 0.01149 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306664 ave 306664 max 306664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306664 Ave neighs/atom = 153.332 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.797527831518, Press = 0.296324654176516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -13684.519 -13684.519 -13769.681 -13769.681 329.58825 329.58825 31274.631 31274.631 2383.6974 2383.6974 154000 -13686.632 -13686.632 -13772.306 -13772.306 331.56581 331.56581 31316.292 31316.292 -2284.4084 -2284.4084 Loop time of 9.43505 on 1 procs for 1000 steps with 2000 atoms Performance: 9.157 ns/day, 2.621 hours/ns, 105.988 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2283 | 9.2283 | 9.2283 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031184 | 0.031184 | 0.031184 | 0.0 | 0.33 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.16402 | 0.16402 | 0.16402 | 0.0 | 1.74 Other | | 0.01157 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307248 ave 307248 max 307248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307248 Ave neighs/atom = 153.624 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.794061169513, Press = 0.0892087639552381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -13686.632 -13686.632 -13772.306 -13772.306 331.56581 331.56581 31316.292 31316.292 -2284.4084 -2284.4084 155000 -13683.103 -13683.103 -13768.544 -13768.544 330.66672 330.66672 31282.679 31282.679 1783.7556 1783.7556 Loop time of 10.5096 on 1 procs for 1000 steps with 2000 atoms Performance: 8.221 ns/day, 2.919 hours/ns, 95.151 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.222 | 10.222 | 10.222 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13138 | 0.13138 | 0.13138 | 0.0 | 1.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14434 | 0.14434 | 0.14434 | 0.0 | 1.37 Other | | 0.01154 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306014 ave 306014 max 306014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306014 Ave neighs/atom = 153.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.800900685591, Press = 0.155330314003197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -13683.103 -13683.103 -13768.544 -13768.544 330.66672 330.66672 31282.679 31282.679 1783.7556 1783.7556 156000 -13682.297 -13682.297 -13768.5 -13768.5 333.61118 333.61118 31307.976 31307.976 -843.97576 -843.97576 Loop time of 8.87368 on 1 procs for 1000 steps with 2000 atoms Performance: 9.737 ns/day, 2.465 hours/ns, 112.693 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6864 | 8.6864 | 8.6864 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051576 | 0.051576 | 0.051576 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10414 | 0.10414 | 0.10414 | 0.0 | 1.17 Other | | 0.03158 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307108 ave 307108 max 307108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307108 Ave neighs/atom = 153.554 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.800396590433, Press = 0.144922794327322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -13682.297 -13682.297 -13768.5 -13768.5 333.61118 333.61118 31307.976 31307.976 -843.97576 -843.97576 157000 -13684.847 -13684.847 -13769.906 -13769.906 329.1848 329.1848 31298.761 31298.761 -110.23348 -110.23348 Loop time of 8.38899 on 1 procs for 1000 steps with 2000 atoms Performance: 10.299 ns/day, 2.330 hours/ns, 119.204 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1614 | 8.1614 | 8.1614 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031648 | 0.031648 | 0.031648 | 0.0 | 0.38 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.18423 | 0.18423 | 0.18423 | 0.0 | 2.20 Other | | 0.01167 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306298 ave 306298 max 306298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306298 Ave neighs/atom = 153.149 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.80875276115, Press = 0.106054407505849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -13684.847 -13684.847 -13769.906 -13769.906 329.1848 329.1848 31298.761 31298.761 -110.23348 -110.23348 158000 -13685.812 -13685.812 -13771.76 -13771.76 332.62712 332.62712 31293.118 31293.118 188.75707 188.75707 Loop time of 9.64635 on 1 procs for 1000 steps with 2000 atoms Performance: 8.957 ns/day, 2.680 hours/ns, 103.666 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.42 | 9.42 | 9.42 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091522 | 0.091522 | 0.091522 | 0.0 | 0.95 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12341 | 0.12341 | 0.12341 | 0.0 | 1.28 Other | | 0.01143 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306710 ave 306710 max 306710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306710 Ave neighs/atom = 153.355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.793031217993, Press = 0.0499028861589838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -13685.812 -13685.812 -13771.76 -13771.76 332.62712 332.62712 31293.118 31293.118 188.75707 188.75707 159000 -13683.927 -13683.927 -13771.151 -13771.151 337.56644 337.56644 31295.029 31295.029 310.41853 310.41853 Loop time of 9.72568 on 1 procs for 1000 steps with 2000 atoms Performance: 8.884 ns/day, 2.702 hours/ns, 102.821 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5388 | 9.5388 | 9.5388 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051421 | 0.051421 | 0.051421 | 0.0 | 0.53 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.12371 | 0.12371 | 0.12371 | 0.0 | 1.27 Other | | 0.01173 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306780 ave 306780 max 306780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306780 Ave neighs/atom = 153.39 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.794700482753, Press = 0.279631982767625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -13683.927 -13683.927 -13771.151 -13771.151 337.56644 337.56644 31295.029 31295.029 310.41853 310.41853 160000 -13686.526 -13686.526 -13771.014 -13771.014 326.97741 326.97741 31334.238 31334.238 -3899.2002 -3899.2002 Loop time of 9.65723 on 1 procs for 1000 steps with 2000 atoms Performance: 8.947 ns/day, 2.683 hours/ns, 103.549 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4891 | 9.4891 | 9.4891 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072688 | 0.072688 | 0.072688 | 0.0 | 0.75 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.083866 | 0.083866 | 0.083866 | 0.0 | 0.87 Other | | 0.01155 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306808 ave 306808 max 306808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306808 Ave neighs/atom = 153.404 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.775072847565, Press = 0.0669033759782624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -13686.526 -13686.526 -13771.014 -13771.014 326.97741 326.97741 31334.238 31334.238 -3899.2002 -3899.2002 161000 -13685.289 -13685.289 -13771.901 -13771.901 335.19734 335.19734 31292.977 31292.977 420.98435 420.98435 Loop time of 10.4155 on 1 procs for 1000 steps with 2000 atoms Performance: 8.295 ns/day, 2.893 hours/ns, 96.011 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.209 | 10.209 | 10.209 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05159 | 0.05159 | 0.05159 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10344 | 0.10344 | 0.10344 | 0.0 | 0.99 Other | | 0.05156 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305502 ave 305502 max 305502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305502 Ave neighs/atom = 152.751 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.782329097389, Press = -0.442262077871829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -13685.289 -13685.289 -13771.901 -13771.901 335.19734 335.19734 31292.977 31292.977 420.98435 420.98435 162000 -13681.878 -13681.878 -13769.953 -13769.953 340.85749 340.85749 31263.969 31263.969 3688.7504 3688.7504 Loop time of 8.52269 on 1 procs for 1000 steps with 2000 atoms Performance: 10.138 ns/day, 2.367 hours/ns, 117.334 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3262 | 8.3262 | 8.3262 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071247 | 0.071247 | 0.071247 | 0.0 | 0.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11378 | 0.11378 | 0.11378 | 0.0 | 1.33 Other | | 0.01146 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306990 ave 306990 max 306990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306990 Ave neighs/atom = 153.495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.79751091768, Press = 0.254823025441206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -13681.878 -13681.878 -13769.953 -13769.953 340.85749 340.85749 31263.969 31263.969 3688.7504 3688.7504 163000 -13687.256 -13687.256 -13770.594 -13770.594 322.52414 322.52414 31302.411 31302.411 -583.96248 -583.96248 Loop time of 9.02138 on 1 procs for 1000 steps with 2000 atoms Performance: 9.577 ns/day, 2.506 hours/ns, 110.848 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8552 | 8.8552 | 8.8552 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05129 | 0.05129 | 0.05129 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083442 | 0.083442 | 0.083442 | 0.0 | 0.92 Other | | 0.03141 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307582 ave 307582 max 307582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307582 Ave neighs/atom = 153.791 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.798779797791, Press = 0.401069238301061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -13687.256 -13687.256 -13770.594 -13770.594 322.52414 322.52414 31302.411 31302.411 -583.96248 -583.96248 164000 -13682.25 -13682.25 -13767.568 -13767.568 330.1907 330.1907 31315.626 31315.626 -1612.3777 -1612.3777 Loop time of 9.56564 on 1 procs for 1000 steps with 2000 atoms Performance: 9.032 ns/day, 2.657 hours/ns, 104.541 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3988 | 9.3988 | 9.3988 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03149 | 0.03149 | 0.03149 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12378 | 0.12378 | 0.12378 | 0.0 | 1.29 Other | | 0.01157 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306538 ave 306538 max 306538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306538 Ave neighs/atom = 153.269 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.782870638097, Press = 0.0128864355496522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -13682.25 -13682.25 -13767.568 -13767.568 330.1907 330.1907 31315.626 31315.626 -1612.3777 -1612.3777 165000 -13688.277 -13688.277 -13771.054 -13771.054 320.35407 320.35407 31290.532 31290.532 493.23343 493.23343 Loop time of 9.81317 on 1 procs for 1000 steps with 2000 atoms Performance: 8.804 ns/day, 2.726 hours/ns, 101.904 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5669 | 9.5669 | 9.5669 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031537 | 0.031537 | 0.031537 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20324 | 0.20324 | 0.20324 | 0.0 | 2.07 Other | | 0.01143 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306032 ave 306032 max 306032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306032 Ave neighs/atom = 153.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.778898558663, Press = -0.291052204764613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -13688.277 -13688.277 -13771.054 -13771.054 320.35407 320.35407 31290.532 31290.532 493.23343 493.23343 166000 -13681.592 -13681.592 -13770.316 -13770.316 343.37445 343.37445 31284.357 31284.357 1685.2273 1685.2273 Loop time of 10.4332 on 1 procs for 1000 steps with 2000 atoms Performance: 8.281 ns/day, 2.898 hours/ns, 95.848 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.224 | 10.224 | 10.224 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051527 | 0.051527 | 0.051527 | 0.0 | 0.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14636 | 0.14636 | 0.14636 | 0.0 | 1.40 Other | | 0.01157 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306844 ave 306844 max 306844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306844 Ave neighs/atom = 153.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.76593052974, Press = 0.155925789102507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -13681.592 -13681.592 -13770.316 -13770.316 343.37445 343.37445 31284.357 31284.357 1685.2273 1685.2273 167000 -13687.258 -13687.258 -13769.851 -13769.851 319.64585 319.64585 31307.981 31307.981 -1258.4247 -1258.4247 Loop time of 10.121 on 1 procs for 1000 steps with 2000 atoms Performance: 8.537 ns/day, 2.811 hours/ns, 98.804 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9746 | 9.9746 | 9.9746 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051377 | 0.051377 | 0.051377 | 0.0 | 0.51 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083411 | 0.083411 | 0.083411 | 0.0 | 0.82 Other | | 0.01159 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306932 ave 306932 max 306932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306932 Ave neighs/atom = 153.466 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.758291808314, Press = 0.393341989565617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -13687.258 -13687.258 -13769.851 -13769.851 319.64585 319.64585 31307.981 31307.981 -1258.4247 -1258.4247 168000 -13682.884 -13682.884 -13768.084 -13768.084 329.73029 329.73029 31348.707 31348.707 -5144.3222 -5144.3222 Loop time of 9.39955 on 1 procs for 1000 steps with 2000 atoms Performance: 9.192 ns/day, 2.611 hours/ns, 106.388 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1907 | 9.1907 | 9.1907 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031366 | 0.031366 | 0.031366 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12594 | 0.12594 | 0.12594 | 0.0 | 1.34 Other | | 0.05153 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306510 ave 306510 max 306510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306510 Ave neighs/atom = 153.255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.757051645421, Press = -0.181519242896428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -13682.884 -13682.884 -13768.084 -13768.084 329.73029 329.73029 31348.707 31348.707 -5144.3222 -5144.3222 169000 -13683.064 -13683.064 -13768.872 -13768.872 332.08525 332.08525 31282.5 31282.5 1987.2719 1987.2719 Loop time of 11.0219 on 1 procs for 1000 steps with 2000 atoms Performance: 7.839 ns/day, 3.062 hours/ns, 90.728 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.816 | 10.816 | 10.816 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070997 | 0.070997 | 0.070997 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10338 | 0.10338 | 0.10338 | 0.0 | 0.94 Other | | 0.03152 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 304958 ave 304958 max 304958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304958 Ave neighs/atom = 152.479 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.76061251885, Press = -0.176718672824193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -13683.064 -13683.064 -13768.872 -13768.872 332.08525 332.08525 31282.5 31282.5 1987.2719 1987.2719 170000 -13683.244 -13683.244 -13769.09 -13769.09 332.23355 332.23355 31287.632 31287.632 1114.7003 1114.7003 Loop time of 11.0834 on 1 procs for 1000 steps with 2000 atoms Performance: 7.795 ns/day, 3.079 hours/ns, 90.225 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.908 | 10.908 | 10.908 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03069 | 0.03069 | 0.03069 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1249 | 0.1249 | 0.1249 | 0.0 | 1.13 Other | | 0.0197 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307062 ave 307062 max 307062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307062 Ave neighs/atom = 153.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.748460737908, Press = 0.224151305715425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -13683.244 -13683.244 -13769.09 -13769.09 332.23355 332.23355 31287.632 31287.632 1114.7003 1114.7003 171000 -13683.925 -13683.925 -13770.409 -13770.409 334.70342 334.70342 31307.968 31307.968 -1150.4291 -1150.4291 Loop time of 11.1524 on 1 procs for 1000 steps with 2000 atoms Performance: 7.747 ns/day, 3.098 hours/ns, 89.667 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.948 | 10.948 | 10.948 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051066 | 0.051066 | 0.051066 | 0.0 | 0.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11227 | 0.11227 | 0.11227 | 0.0 | 1.01 Other | | 0.04139 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307118 ave 307118 max 307118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307118 Ave neighs/atom = 153.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.740119351457, Press = 0.230777893030864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -13683.925 -13683.925 -13770.409 -13770.409 334.70342 334.70342 31307.968 31307.968 -1150.4291 -1150.4291 172000 -13682.322 -13682.322 -13769.942 -13769.942 339.10095 339.10095 31310.546 31310.546 -1342.8507 -1342.8507 Loop time of 11.1564 on 1 procs for 1000 steps with 2000 atoms Performance: 7.744 ns/day, 3.099 hours/ns, 89.635 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.91 | 10.91 | 10.91 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051262 | 0.051262 | 0.051262 | 0.0 | 0.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18408 | 0.18408 | 0.18408 | 0.0 | 1.65 Other | | 0.01142 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306442 ave 306442 max 306442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306442 Ave neighs/atom = 153.221 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.740962435808, Press = -0.129397164178938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -13682.322 -13682.322 -13769.942 -13769.942 339.10095 339.10095 31310.546 31310.546 -1342.8507 -1342.8507 173000 -13687.865 -13687.865 -13773.721 -13773.721 332.27057 332.27057 31266.678 31266.678 2857.0947 2857.0947 Loop time of 10.6915 on 1 procs for 1000 steps with 2000 atoms Performance: 8.081 ns/day, 2.970 hours/ns, 93.532 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.465 | 10.465 | 10.465 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030991 | 0.030991 | 0.030991 | 0.0 | 0.29 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16378 | 0.16378 | 0.16378 | 0.0 | 1.53 Other | | 0.03149 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306136 ave 306136 max 306136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306136 Ave neighs/atom = 153.068 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.730949754325, Press = -0.0874123360428077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -13687.865 -13687.865 -13773.721 -13773.721 332.27057 332.27057 31266.678 31266.678 2857.0947 2857.0947 174000 -13681.089 -13681.089 -13768.49 -13768.49 338.24726 338.24726 31279.282 31279.282 2266.6604 2266.6604 Loop time of 9.89683 on 1 procs for 1000 steps with 2000 atoms Performance: 8.730 ns/day, 2.749 hours/ns, 101.042 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6701 | 9.6701 | 9.6701 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072564 | 0.072564 | 0.072564 | 0.0 | 0.73 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14292 | 0.14292 | 0.14292 | 0.0 | 1.44 Other | | 0.01119 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307588 ave 307588 max 307588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307588 Ave neighs/atom = 153.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.727835807291, Press = 0.652272654603585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -13681.089 -13681.089 -13768.49 -13768.49 338.24726 338.24726 31279.282 31279.282 2266.6604 2266.6604 175000 -13684.504 -13684.504 -13768.654 -13768.654 325.67041 325.67041 31320.028 31320.028 -2231.981 -2231.981 Loop time of 11.0539 on 1 procs for 1000 steps with 2000 atoms Performance: 7.816 ns/day, 3.071 hours/ns, 90.466 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.867 | 10.867 | 10.867 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031147 | 0.031147 | 0.031147 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14391 | 0.14391 | 0.14391 | 0.0 | 1.30 Other | | 0.01146 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307290 ave 307290 max 307290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307290 Ave neighs/atom = 153.645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.745733508557, Press = 0.216116436698509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -13684.504 -13684.504 -13768.654 -13768.654 325.67041 325.67041 31320.028 31320.028 -2231.981 -2231.981 176000 -13681.398 -13681.398 -13767.5 -13767.5 333.22165 333.22165 31304.483 31304.483 -345.92327 -345.92327 Loop time of 11.1626 on 1 procs for 1000 steps with 2000 atoms Performance: 7.740 ns/day, 3.101 hours/ns, 89.585 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.996 | 10.996 | 10.996 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0311 | 0.0311 | 0.0311 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.12371 | 0.12371 | 0.12371 | 0.0 | 1.11 Other | | 0.01147 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306014 ave 306014 max 306014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306014 Ave neighs/atom = 153.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.756369741656, Press = -0.198688484313357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -13681.398 -13681.398 -13767.5 -13767.5 333.22165 333.22165 31304.483 31304.483 -345.92327 -345.92327 177000 -13688.111 -13688.111 -13772.059 -13772.059 324.88753 324.88753 31280.688 31280.688 1701.5762 1701.5762 Loop time of 10.3683 on 1 procs for 1000 steps with 2000 atoms Performance: 8.333 ns/day, 2.880 hours/ns, 96.447 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.122 | 10.122 | 10.122 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051128 | 0.051128 | 0.051128 | 0.0 | 0.49 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.18399 | 0.18399 | 0.18399 | 0.0 | 1.77 Other | | 0.01156 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306344 ave 306344 max 306344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306344 Ave neighs/atom = 153.172 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.741225530916, Press = 0.277792543117943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -13688.111 -13688.111 -13772.059 -13772.059 324.88753 324.88753 31280.688 31280.688 1701.5762 1701.5762 178000 -13683.665 -13683.665 -13770.581 -13770.581 336.3735 336.3735 31314.02 31314.02 -1725.6618 -1725.6618 Loop time of 9.59175 on 1 procs for 1000 steps with 2000 atoms Performance: 9.008 ns/day, 2.664 hours/ns, 104.256 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.335 | 9.335 | 9.335 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03118 | 0.03118 | 0.03118 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19415 | 0.19415 | 0.19415 | 0.0 | 2.02 Other | | 0.0314 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307292 ave 307292 max 307292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307292 Ave neighs/atom = 153.646 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.737862133596, Press = 0.172805835395783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -13683.665 -13683.665 -13770.581 -13770.581 336.3735 336.3735 31314.02 31314.02 -1725.6618 -1725.6618 179000 -13685.924 -13685.924 -13771.692 -13771.692 331.9302 331.9302 31287.745 31287.745 1020.8966 1020.8966 Loop time of 11.0646 on 1 procs for 1000 steps with 2000 atoms Performance: 7.809 ns/day, 3.074 hours/ns, 90.378 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.777 | 10.777 | 10.777 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051106 | 0.051106 | 0.051106 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22516 | 0.22516 | 0.22516 | 0.0 | 2.03 Other | | 0.01149 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306118 ave 306118 max 306118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306118 Ave neighs/atom = 153.059 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.722038315457, Press = -0.125547617341551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -13685.924 -13685.924 -13771.692 -13771.692 331.9302 331.9302 31287.745 31287.745 1020.8966 1020.8966 180000 -13686.403 -13686.403 -13771.034 -13771.034 327.53214 327.53214 31264.59 31264.59 3615.113 3615.113 Loop time of 10.5362 on 1 procs for 1000 steps with 2000 atoms Performance: 8.200 ns/day, 2.927 hours/ns, 94.911 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.37 | 10.37 | 10.37 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050777 | 0.050777 | 0.050777 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10358 | 0.10358 | 0.10358 | 0.0 | 0.98 Other | | 0.01149 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306786 ave 306786 max 306786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306786 Ave neighs/atom = 153.393 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.723205476565, Press = 0.419119616790906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -13686.403 -13686.403 -13771.034 -13771.034 327.53214 327.53214 31264.59 31264.59 3615.113 3615.113 181000 -13683.057 -13683.057 -13767.656 -13767.656 327.40688 327.40688 31318.459 31318.459 -1839.5839 -1839.5839 Loop time of 11.0949 on 1 procs for 1000 steps with 2000 atoms Performance: 7.787 ns/day, 3.082 hours/ns, 90.131 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.869 | 10.869 | 10.869 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070853 | 0.070853 | 0.070853 | 0.0 | 0.64 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12362 | 0.12362 | 0.12362 | 0.0 | 1.11 Other | | 0.03169 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307522 ave 307522 max 307522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307522 Ave neighs/atom = 153.761 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.71458814095, Press = 0.308660772805991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -13683.057 -13683.057 -13767.656 -13767.656 327.40688 327.40688 31318.459 31318.459 -1839.5839 -1839.5839 182000 -13686.906 -13686.906 -13771.432 -13771.432 327.12384 327.12384 31315.762 31315.762 -1928.956 -1928.956 Loop time of 9.40956 on 1 procs for 1000 steps with 2000 atoms Performance: 9.182 ns/day, 2.614 hours/ns, 106.275 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1362 | 9.1362 | 9.1362 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072494 | 0.072494 | 0.072494 | 0.0 | 0.77 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14919 | 0.14919 | 0.14919 | 0.0 | 1.59 Other | | 0.05162 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306002 ave 306002 max 306002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306002 Ave neighs/atom = 153.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.701989493396, Press = -0.101859401600508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -13686.906 -13686.906 -13771.432 -13771.432 327.12384 327.12384 31315.762 31315.762 -1928.956 -1928.956 183000 -13681.626 -13681.626 -13768.494 -13768.494 336.1864 336.1864 31289.335 31289.335 1140.2265 1140.2265 Loop time of 9.8653 on 1 procs for 1000 steps with 2000 atoms Performance: 8.758 ns/day, 2.740 hours/ns, 101.365 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6799 | 9.6799 | 9.6799 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050854 | 0.050854 | 0.050854 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12321 | 0.12321 | 0.12321 | 0.0 | 1.25 Other | | 0.01128 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306094 ave 306094 max 306094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306094 Ave neighs/atom = 153.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.698510014218, Press = 0.068817504988586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -13681.626 -13681.626 -13768.494 -13768.494 336.1864 336.1864 31289.335 31289.335 1140.2265 1140.2265 184000 -13685.153 -13685.153 -13769.988 -13769.988 328.31843 328.31843 31280.697 31280.697 1847.3533 1847.3533 Loop time of 10.3484 on 1 procs for 1000 steps with 2000 atoms Performance: 8.349 ns/day, 2.875 hours/ns, 96.634 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.002 | 10.002 | 10.002 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.131 | 0.131 | 0.131 | 0.0 | 1.27 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20386 | 0.20386 | 0.20386 | 0.0 | 1.97 Other | | 0.01162 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306774 ave 306774 max 306774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306774 Ave neighs/atom = 153.387 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.696305729337, Press = 0.203331357152193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -13685.153 -13685.153 -13769.988 -13769.988 328.31843 328.31843 31280.697 31280.697 1847.3533 1847.3533 185000 -13682.923 -13682.923 -13768.898 -13768.898 332.73217 332.73217 31298.268 31298.268 129.27893 129.27893 Loop time of 10.5184 on 1 procs for 1000 steps with 2000 atoms Performance: 8.214 ns/day, 2.922 hours/ns, 95.071 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.312 | 10.312 | 10.312 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071528 | 0.071528 | 0.071528 | 0.0 | 0.68 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12384 | 0.12384 | 0.12384 | 0.0 | 1.18 Other | | 0.01142 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307114 ave 307114 max 307114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307114 Ave neighs/atom = 153.557 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.698066330493, Press = 0.160353247411977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -13682.923 -13682.923 -13768.898 -13768.898 332.73217 332.73217 31298.268 31298.268 129.27893 129.27893 186000 -13687.935 -13687.935 -13772.746 -13772.746 328.22778 328.22778 31318.114 31318.114 -2532.2536 -2532.2536 Loop time of 8.59468 on 1 procs for 1000 steps with 2000 atoms Performance: 10.053 ns/day, 2.387 hours/ns, 116.351 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4071 | 8.4071 | 8.4071 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0313 | 0.0313 | 0.0313 | 0.0 | 0.36 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.14443 | 0.14443 | 0.14443 | 0.0 | 1.68 Other | | 0.01181 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306486 ave 306486 max 306486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306486 Ave neighs/atom = 153.243 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.690396259386, Press = 0.11555461498518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -13687.935 -13687.935 -13772.746 -13772.746 328.22778 328.22778 31318.114 31318.114 -2532.2536 -2532.2536 187000 -13682.018 -13682.018 -13769.004 -13769.004 336.64437 336.64437 31295.836 31295.836 337.02259 337.02259 Loop time of 10.7884 on 1 procs for 1000 steps with 2000 atoms Performance: 8.009 ns/day, 2.997 hours/ns, 92.692 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.463 | 10.463 | 10.463 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090962 | 0.090962 | 0.090962 | 0.0 | 0.84 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18271 | 0.18271 | 0.18271 | 0.0 | 1.69 Other | | 0.0514 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306132 ave 306132 max 306132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306132 Ave neighs/atom = 153.066 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.680904644396, Press = -0.471197706073667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -13682.018 -13682.018 -13769.004 -13769.004 336.64437 336.64437 31295.836 31295.836 337.02259 337.02259 188000 -13684.257 -13684.257 -13770.747 -13770.747 334.7281 334.7281 31255.018 31255.018 4474.3169 4474.3169 Loop time of 10.5259 on 1 procs for 1000 steps with 2000 atoms Performance: 8.208 ns/day, 2.924 hours/ns, 95.003 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.289 | 10.289 | 10.289 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030946 | 0.030946 | 0.030946 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17467 | 0.17467 | 0.17467 | 0.0 | 1.66 Other | | 0.03139 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306812 ave 306812 max 306812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306812 Ave neighs/atom = 153.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.672999074811, Press = 0.247219685239248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -13684.257 -13684.257 -13770.747 -13770.747 334.7281 334.7281 31255.018 31255.018 4474.3169 4474.3169 189000 -13681.282 -13681.282 -13768.554 -13768.554 337.75138 337.75138 31302.753 31302.753 -177.99515 -177.99515 Loop time of 9.58361 on 1 procs for 1000 steps with 2000 atoms Performance: 9.015 ns/day, 2.662 hours/ns, 104.345 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3771 | 9.3771 | 9.3771 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050985 | 0.050985 | 0.050985 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14384 | 0.14384 | 0.14384 | 0.0 | 1.50 Other | | 0.0117 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307944 ave 307944 max 307944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307944 Ave neighs/atom = 153.972 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.666906369866, Press = 0.413385816328543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -13681.282 -13681.282 -13768.554 -13768.554 337.75138 337.75138 31302.753 31302.753 -177.99515 -177.99515 190000 -13686.942 -13686.942 -13769.771 -13769.771 320.55783 320.55783 31311.464 31311.464 -1582.0227 -1582.0227 Loop time of 10.3211 on 1 procs for 1000 steps with 2000 atoms Performance: 8.371 ns/day, 2.867 hours/ns, 96.889 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.087 | 10.087 | 10.087 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030923 | 0.030923 | 0.030923 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19183 | 0.19183 | 0.19183 | 0.0 | 1.86 Other | | 0.01129 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306514 ave 306514 max 306514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306514 Ave neighs/atom = 153.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.667640732418, Press = 0.154917820875821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -13686.942 -13686.942 -13769.771 -13769.771 320.55783 320.55783 31311.464 31311.464 -1582.0227 -1582.0227 191000 -13682.722 -13682.722 -13769.826 -13769.826 337.10323 337.10323 31316.869 31316.869 -1739.5172 -1739.5172 Loop time of 10.1139 on 1 procs for 1000 steps with 2000 atoms Performance: 8.543 ns/day, 2.809 hours/ns, 98.874 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8181 | 9.8181 | 9.8181 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071192 | 0.071192 | 0.071192 | 0.0 | 0.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19321 | 0.19321 | 0.19321 | 0.0 | 1.91 Other | | 0.03141 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306160 ave 306160 max 306160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306160 Ave neighs/atom = 153.08 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.67015931959, Press = -0.107181634337782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -13682.722 -13682.722 -13769.826 -13769.826 337.10323 337.10323 31316.869 31316.869 -1739.5172 -1739.5172 192000 -13684.859 -13684.859 -13770.572 -13770.572 331.71701 331.71701 31242.135 31242.135 5938.9249 5938.9249 Loop time of 11.1799 on 1 procs for 1000 steps with 2000 atoms Performance: 7.728 ns/day, 3.106 hours/ns, 89.446 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.874 | 10.874 | 10.874 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032839 | 0.032839 | 0.032839 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26112 | 0.26112 | 0.26112 | 0.0 | 2.34 Other | | 0.0115 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306084 ave 306084 max 306084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306084 Ave neighs/atom = 153.042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.676738406488, Press = 0.100830782671141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -13684.859 -13684.859 -13770.572 -13770.572 331.71701 331.71701 31242.135 31242.135 5938.9249 5938.9249 193000 -13680.989 -13680.989 -13769.731 -13769.731 343.44359 343.44359 31296.106 31296.106 445.10886 445.10886 Loop time of 10.2909 on 1 procs for 1000 steps with 2000 atoms Performance: 8.396 ns/day, 2.859 hours/ns, 97.173 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.083 | 10.083 | 10.083 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05124 | 0.05124 | 0.05124 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14485 | 0.14485 | 0.14485 | 0.0 | 1.41 Other | | 0.01148 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308230 ave 308230 max 308230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308230 Ave neighs/atom = 154.115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.674529434217, Press = 0.594949832716414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -13680.989 -13680.989 -13769.731 -13769.731 343.44359 343.44359 31296.106 31296.106 445.10886 445.10886 194000 -13685.195 -13685.195 -13770.236 -13770.236 329.11835 329.11835 31325.352 31325.352 -2981.1135 -2981.1135 Loop time of 10.4495 on 1 procs for 1000 steps with 2000 atoms Performance: 8.268 ns/day, 2.903 hours/ns, 95.699 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.165 | 10.165 | 10.165 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051425 | 0.051425 | 0.051425 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20199 | 0.20199 | 0.20199 | 0.0 | 1.93 Other | | 0.03142 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306664 ave 306664 max 306664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306664 Ave neighs/atom = 153.332 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.670749711847, Press = 0.0361365356153598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -13685.195 -13685.195 -13770.236 -13770.236 329.11835 329.11835 31325.352 31325.352 -2981.1135 -2981.1135 195000 -13682.428 -13682.428 -13769.052 -13769.052 335.24537 335.24537 31305.693 31305.693 -467.01056 -467.01056 Loop time of 9.08439 on 1 procs for 1000 steps with 2000 atoms Performance: 9.511 ns/day, 2.523 hours/ns, 110.079 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7781 | 8.7781 | 8.7781 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030667 | 0.030667 | 0.030667 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24419 | 0.24419 | 0.24419 | 0.0 | 2.69 Other | | 0.03144 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305610 ave 305610 max 305610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305610 Ave neighs/atom = 152.805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.661809697589, Press = -0.0134725484130532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -13682.428 -13682.428 -13769.052 -13769.052 335.24537 335.24537 31305.693 31305.693 -467.01056 -467.01056 196000 -13687.504 -13687.504 -13771.544 -13771.544 325.24386 325.24386 31270.998 31270.998 2587.0799 2587.0799 Loop time of 9.71356 on 1 procs for 1000 steps with 2000 atoms Performance: 8.895 ns/day, 2.698 hours/ns, 102.949 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5466 | 9.5466 | 9.5466 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030946 | 0.030946 | 0.030946 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1242 | 0.1242 | 0.1242 | 0.0 | 1.28 Other | | 0.01174 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306534 ave 306534 max 306534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306534 Ave neighs/atom = 153.267 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.660503166465, Press = 0.109387202427942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -13687.504 -13687.504 -13771.544 -13771.544 325.24386 325.24386 31270.998 31270.998 2587.0799 2587.0799 197000 -13683.444 -13683.444 -13770.325 -13770.325 336.23843 336.23843 31296.155 31296.155 241.11571 241.11571 Loop time of 9.84158 on 1 procs for 1000 steps with 2000 atoms Performance: 8.779 ns/day, 2.734 hours/ns, 101.610 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.616 | 9.616 | 9.616 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050814 | 0.050814 | 0.050814 | 0.0 | 0.52 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16346 | 0.16346 | 0.16346 | 0.0 | 1.66 Other | | 0.01126 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307250 ave 307250 max 307250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307250 Ave neighs/atom = 153.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.659638530897, Press = 0.476455518068886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -13683.444 -13683.444 -13770.325 -13770.325 336.23843 336.23843 31296.155 31296.155 241.11571 241.11571 198000 -13682.521 -13682.521 -13768.623 -13768.623 333.2239 333.2239 31352.181 31352.181 -5636.2312 -5636.2312 Loop time of 8.36976 on 1 procs for 1000 steps with 2000 atoms Performance: 10.323 ns/day, 2.325 hours/ns, 119.478 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2235 | 8.2235 | 8.2235 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05102 | 0.05102 | 0.05102 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.083851 | 0.083851 | 0.083851 | 0.0 | 1.00 Other | | 0.01134 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306612 ave 306612 max 306612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306612 Ave neighs/atom = 153.306 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.664372516157, Press = 0.238606555340445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -13682.521 -13682.521 -13768.623 -13768.623 333.2239 333.2239 31352.181 31352.181 -5636.2312 -5636.2312 199000 -13681.821 -13681.821 -13769.554 -13769.554 339.53514 339.53514 31302.443 31302.443 -211.96635 -211.96635 Loop time of 9.27148 on 1 procs for 1000 steps with 2000 atoms Performance: 9.319 ns/day, 2.575 hours/ns, 107.858 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0853 | 9.0853 | 9.0853 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051165 | 0.051165 | 0.051165 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12361 | 0.12361 | 0.12361 | 0.0 | 1.33 Other | | 0.01139 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 304932 ave 304932 max 304932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304932 Ave neighs/atom = 152.466 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.687685132297, Press = -0.111117551314157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -13681.821 -13681.821 -13769.554 -13769.554 339.53514 339.53514 31302.443 31302.443 -211.96635 -211.96635 200000 -13683.628 -13683.628 -13769.477 -13769.477 332.24736 332.24736 31280.608 31280.608 2066.9809 2066.9809 Loop time of 10.8942 on 1 procs for 1000 steps with 2000 atoms Performance: 7.931 ns/day, 3.026 hours/ns, 91.792 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.568 | 10.568 | 10.568 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11125 | 0.11125 | 0.11125 | 0.0 | 1.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2039 | 0.2039 | 0.2039 | 0.0 | 1.87 Other | | 0.01149 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306578 ave 306578 max 306578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306578 Ave neighs/atom = 153.289 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.693075045769, Press = 0.142053539270179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -13683.628 -13683.628 -13769.477 -13769.477 332.24736 332.24736 31280.608 31280.608 2066.9809 2066.9809 201000 -13684.107 -13684.107 -13770.42 -13770.42 334.03692 334.03692 31305.529 31305.529 -806.08661 -806.08661 Loop time of 8.94185 on 1 procs for 1000 steps with 2000 atoms Performance: 9.662 ns/day, 2.484 hours/ns, 111.834 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7351 | 8.7351 | 8.7351 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091145 | 0.091145 | 0.091145 | 0.0 | 1.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10418 | 0.10418 | 0.10418 | 0.0 | 1.17 Other | | 0.01141 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307068 ave 307068 max 307068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307068 Ave neighs/atom = 153.534 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.711204180036, Press = 0.326446903596625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -13684.107 -13684.107 -13770.42 -13770.42 334.03692 334.03692 31305.529 31305.529 -806.08661 -806.08661 202000 -13680.871 -13680.871 -13769.333 -13769.333 342.35633 342.35633 31338.089 31338.089 -4026.9892 -4026.9892 Loop time of 8.60794 on 1 procs for 1000 steps with 2000 atoms Performance: 10.037 ns/day, 2.391 hours/ns, 116.172 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4221 | 8.4221 | 8.4221 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050912 | 0.050912 | 0.050912 | 0.0 | 0.59 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.10366 | 0.10366 | 0.10366 | 0.0 | 1.20 Other | | 0.03129 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306398 ave 306398 max 306398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306398 Ave neighs/atom = 153.199 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.719760289219, Press = -0.143179597690456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -13680.871 -13680.871 -13769.333 -13769.333 342.35633 342.35633 31338.089 31338.089 -4026.9892 -4026.9892 203000 -13684.197 -13684.197 -13770.3 -13770.3 333.22662 333.22662 31285.398 31285.398 1451.5196 1451.5196 Loop time of 8.14023 on 1 procs for 1000 steps with 2000 atoms Performance: 10.614 ns/day, 2.261 hours/ns, 122.847 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9093 | 7.9093 | 7.9093 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035003 | 0.035003 | 0.035003 | 0.0 | 0.43 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1639 | 0.1639 | 0.1639 | 0.0 | 2.01 Other | | 0.03195 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305316 ave 305316 max 305316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305316 Ave neighs/atom = 152.658 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.722793685992, Press = -0.0911723123408887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -13684.197 -13684.197 -13770.3 -13770.3 333.22662 333.22662 31285.398 31285.398 1451.5196 1451.5196 204000 -13682.116 -13682.116 -13769.259 -13769.259 337.25098 337.25098 31277.074 31277.074 2530.1138 2530.1138 Loop time of 9.69034 on 1 procs for 1000 steps with 2000 atoms Performance: 8.916 ns/day, 2.692 hours/ns, 103.196 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5034 | 9.5034 | 9.5034 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050879 | 0.050879 | 0.050879 | 0.0 | 0.53 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12463 | 0.12463 | 0.12463 | 0.0 | 1.29 Other | | 0.01138 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307094 ave 307094 max 307094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307094 Ave neighs/atom = 153.547 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.731943977628, Press = 0.253328527935722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -13682.116 -13682.116 -13769.259 -13769.259 337.25098 337.25098 31277.074 31277.074 2530.1138 2530.1138 205000 -13684.775 -13684.775 -13770.012 -13770.012 329.87483 329.87483 31307.692 31307.692 -1078.2038 -1078.2038 Loop time of 9.6764 on 1 procs for 1000 steps with 2000 atoms Performance: 8.929 ns/day, 2.688 hours/ns, 103.344 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4909 | 9.4909 | 9.4909 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030896 | 0.030896 | 0.030896 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10318 | 0.10318 | 0.10318 | 0.0 | 1.07 Other | | 0.05135 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306950 ave 306950 max 306950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306950 Ave neighs/atom = 153.475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.72997379806, Press = 0.244394179549493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -13684.775 -13684.775 -13770.012 -13770.012 329.87483 329.87483 31307.692 31307.692 -1078.2038 -1078.2038 206000 -13686.346 -13686.346 -13770.932 -13770.932 327.35795 327.35795 31304.57 31304.57 -849.46018 -849.46018 Loop time of 11.008 on 1 procs for 1000 steps with 2000 atoms Performance: 7.849 ns/day, 3.058 hours/ns, 90.843 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.762 | 10.762 | 10.762 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061433 | 0.061433 | 0.061433 | 0.0 | 0.56 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.14157 | 0.14157 | 0.14157 | 0.0 | 1.29 Other | | 0.04289 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306246 ave 306246 max 306246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306246 Ave neighs/atom = 153.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.730592866115, Press = -0.095076775996733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -13686.346 -13686.346 -13770.932 -13770.932 327.35795 327.35795 31304.57 31304.57 -849.46018 -849.46018 207000 -13683.534 -13683.534 -13769.481 -13769.481 332.62338 332.62338 31257.805 31257.805 4386.7739 4386.7739 Loop time of 12.7166 on 1 procs for 1000 steps with 2000 atoms Performance: 6.794 ns/day, 3.532 hours/ns, 78.637 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.466 | 12.466 | 12.466 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051922 | 0.051922 | 0.051922 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16648 | 0.16648 | 0.16648 | 0.0 | 1.31 Other | | 0.0318 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306590 ave 306590 max 306590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306590 Ave neighs/atom = 153.295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.714793022809, Press = 0.262687077134348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -13683.534 -13683.534 -13769.481 -13769.481 332.62338 332.62338 31257.805 31257.805 4386.7739 4386.7739 208000 -13683.913 -13683.913 -13770.466 -13770.466 334.96963 334.96963 31322.093 31322.093 -2621.7377 -2621.7377 Loop time of 12.569 on 1 procs for 1000 steps with 2000 atoms Performance: 6.874 ns/day, 3.491 hours/ns, 79.561 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.359 | 12.359 | 12.359 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072185 | 0.072185 | 0.072185 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12623 | 0.12623 | 0.12623 | 0.0 | 1.00 Other | | 0.01176 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307704 ave 307704 max 307704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307704 Ave neighs/atom = 153.852 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.709573094355, Press = 0.667300068653987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -13683.913 -13683.913 -13770.466 -13770.466 334.96963 334.96963 31322.093 31322.093 -2621.7377 -2621.7377 209000 -13682.015 -13682.015 -13769.27 -13769.27 337.6873 337.6873 31320.738 31320.738 -2325.7073 -2325.7073 Loop time of 11.9988 on 1 procs for 1000 steps with 2000 atoms Performance: 7.201 ns/day, 3.333 hours/ns, 83.342 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.708 | 11.708 | 11.708 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092051 | 0.092051 | 0.092051 | 0.0 | 0.77 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18713 | 0.18713 | 0.18713 | 0.0 | 1.56 Other | | 0.01186 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305888 ave 305888 max 305888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305888 Ave neighs/atom = 152.944 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.699797645217, Press = 0.0161124112191448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -13682.015 -13682.015 -13769.27 -13769.27 337.6873 337.6873 31320.738 31320.738 -2325.7073 -2325.7073 210000 -13684.447 -13684.447 -13770.635 -13770.635 333.55612 333.55612 31308.991 31308.991 -1162.7943 -1162.7943 Loop time of 11.5433 on 1 procs for 1000 steps with 2000 atoms Performance: 7.485 ns/day, 3.206 hours/ns, 86.630 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.241 | 11.241 | 11.241 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031513 | 0.031513 | 0.031513 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25197 | 0.25197 | 0.25197 | 0.0 | 2.18 Other | | 0.01833 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306262 ave 306262 max 306262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306262 Ave neighs/atom = 153.131 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.699911317007, Press = -0.0388890457381291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -13684.447 -13684.447 -13770.635 -13770.635 333.55612 333.55612 31308.991 31308.991 -1162.7943 -1162.7943 211000 -13684.007 -13684.007 -13769.708 -13769.708 331.67171 331.67171 31262.734 31262.734 3913.2928 3913.2928 Loop time of 12.0455 on 1 procs for 1000 steps with 2000 atoms Performance: 7.173 ns/day, 3.346 hours/ns, 83.018 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.756 | 11.756 | 11.756 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051778 | 0.051778 | 0.051778 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20643 | 0.20643 | 0.20643 | 0.0 | 1.71 Other | | 0.03159 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306406 ave 306406 max 306406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306406 Ave neighs/atom = 153.203 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.718721441215, Press = 0.203604575519635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -13684.007 -13684.007 -13769.708 -13769.708 331.67171 331.67171 31262.734 31262.734 3913.2928 3913.2928 212000 -13679.998 -13679.998 -13767.957 -13767.957 340.41088 340.41088 31298.488 31298.488 429.44576 429.44576 Loop time of 11.9317 on 1 procs for 1000 steps with 2000 atoms Performance: 7.241 ns/day, 3.314 hours/ns, 83.811 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.701 | 11.701 | 11.701 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071711 | 0.071711 | 0.071711 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12695 | 0.12695 | 0.12695 | 0.0 | 1.06 Other | | 0.03173 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307448 ave 307448 max 307448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307448 Ave neighs/atom = 153.724 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.727757325798, Press = 0.305105930386573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -13679.998 -13679.998 -13767.957 -13767.957 340.41088 340.41088 31298.488 31298.488 429.44576 429.44576 213000 -13686.479 -13686.479 -13769.796 -13769.796 322.44806 322.44806 31311.477 31311.477 -1429.8277 -1429.8277 Loop time of 11.447 on 1 procs for 1000 steps with 2000 atoms Performance: 7.548 ns/day, 3.180 hours/ns, 87.359 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.136 | 11.136 | 11.136 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0722 | 0.0722 | 0.0722 | 0.0 | 0.63 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18698 | 0.18698 | 0.18698 | 0.0 | 1.63 Other | | 0.0518 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306504 ave 306504 max 306504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306504 Ave neighs/atom = 153.252 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.736787564767, Press = 0.187026899252336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -13686.479 -13686.479 -13769.796 -13769.796 322.44806 322.44806 31311.477 31311.477 -1429.8277 -1429.8277 214000 -13681.752 -13681.752 -13769.599 -13769.599 339.97839 339.97839 31299.541 31299.541 122.66153 122.66153 Loop time of 11.3418 on 1 procs for 1000 steps with 2000 atoms Performance: 7.618 ns/day, 3.150 hours/ns, 88.170 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.132 | 11.132 | 11.132 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052002 | 0.052002 | 0.052002 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14632 | 0.14632 | 0.14632 | 0.0 | 1.29 Other | | 0.01179 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306188 ave 306188 max 306188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306188 Ave neighs/atom = 153.094 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.745424739221, Press = -0.0117118794102452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -13681.752 -13681.752 -13769.599 -13769.599 339.97839 339.97839 31299.541 31299.541 122.66153 122.66153 215000 -13681.027 -13681.027 -13768.823 -13768.823 339.77896 339.77896 31286.157 31286.157 1681.9257 1681.9257 Loop time of 12.279 on 1 procs for 1000 steps with 2000 atoms Performance: 7.036 ns/day, 3.411 hours/ns, 81.440 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.029 | 12.029 | 12.029 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051795 | 0.051795 | 0.051795 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18685 | 0.18685 | 0.18685 | 0.0 | 1.52 Other | | 0.01178 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306652 ave 306652 max 306652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306652 Ave neighs/atom = 153.326 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.748174526309, Press = 0.337805648519352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -13681.027 -13681.027 -13768.823 -13768.823 339.77896 339.77896 31286.157 31286.157 1681.9257 1681.9257 216000 -13684.845 -13684.845 -13770.847 -13770.847 332.84014 332.84014 31331.85 31331.85 -3594.1632 -3594.1632 Loop time of 11.9084 on 1 procs for 1000 steps with 2000 atoms Performance: 7.255 ns/day, 3.308 hours/ns, 83.975 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.672 | 11.672 | 11.672 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068785 | 0.068785 | 0.068785 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13582 | 0.13582 | 0.13582 | 0.0 | 1.14 Other | | 0.03157 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306910 ave 306910 max 306910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306910 Ave neighs/atom = 153.455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.765338067618, Press = 0.234962909692787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -13684.845 -13684.845 -13770.847 -13770.847 332.84014 332.84014 31331.85 31331.85 -3594.1632 -3594.1632 217000 -13680.241 -13680.241 -13769.319 -13769.319 344.73957 344.73957 31332.438 31332.438 -3289.9955 -3289.9955 Loop time of 11.6558 on 1 procs for 1000 steps with 2000 atoms Performance: 7.413 ns/day, 3.238 hours/ns, 85.794 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.446 | 11.446 | 11.446 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032018 | 0.032018 | 0.032018 | 0.0 | 0.27 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.16648 | 0.16648 | 0.16648 | 0.0 | 1.43 Other | | 0.01171 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305750 ave 305750 max 305750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305750 Ave neighs/atom = 152.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.776144621999, Press = -0.399658941779864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -13680.241 -13680.241 -13769.319 -13769.319 344.73957 344.73957 31332.438 31332.438 -3289.9955 -3289.9955 218000 -13684.972 -13684.972 -13771.738 -13771.738 335.79198 335.79198 31263.207 31263.207 3598.1582 3598.1582 Loop time of 11.9515 on 1 procs for 1000 steps with 2000 atoms Performance: 7.229 ns/day, 3.320 hours/ns, 83.671 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.662 | 11.662 | 11.662 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071592 | 0.071592 | 0.071592 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18657 | 0.18657 | 0.18657 | 0.0 | 1.56 Other | | 0.03178 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305832 ave 305832 max 305832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305832 Ave neighs/atom = 152.916 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.786387573101, Press = -0.00747348833176762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -13684.972 -13684.972 -13771.738 -13771.738 335.79198 335.79198 31263.207 31263.207 3598.1582 3598.1582 219000 -13681.783 -13681.783 -13768.677 -13768.677 336.29197 336.29197 31292.698 31292.698 878.84598 878.84598 Loop time of 11.2685 on 1 procs for 1000 steps with 2000 atoms Performance: 7.667 ns/day, 3.130 hours/ns, 88.743 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.036 | 11.036 | 11.036 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072401 | 0.072401 | 0.072401 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1484 | 0.1484 | 0.1484 | 0.0 | 1.32 Other | | 0.01189 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307554 ave 307554 max 307554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307554 Ave neighs/atom = 153.777 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.786535980803, Press = 0.384327597310945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -13681.783 -13681.783 -13768.677 -13768.677 336.29197 336.29197 31292.698 31292.698 878.84598 878.84598 220000 -13684.303 -13684.303 -13771.674 -13771.674 338.13464 338.13464 31314.367 31314.367 -1878.4678 -1878.4678 Loop time of 11.2318 on 1 procs for 1000 steps with 2000 atoms Performance: 7.692 ns/day, 3.120 hours/ns, 89.033 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.961 | 10.961 | 10.961 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031685 | 0.031685 | 0.031685 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2277 | 0.2277 | 0.2277 | 0.0 | 2.03 Other | | 0.01179 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306764 ave 306764 max 306764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306764 Ave neighs/atom = 153.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.800236271325, Press = 0.169515244051613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -13684.303 -13684.303 -13771.674 -13771.674 338.13464 338.13464 31314.367 31314.367 -1878.4678 -1878.4678 221000 -13679.631 -13679.631 -13767.977 -13767.977 341.90625 341.90625 31300.854 31300.854 0.13781366 0.13781366 Loop time of 11.2638 on 1 procs for 1000 steps with 2000 atoms Performance: 7.671 ns/day, 3.129 hours/ns, 88.780 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.926 | 10.926 | 10.926 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075773 | 0.075773 | 0.075773 | 0.0 | 0.67 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24953 | 0.24953 | 0.24953 | 0.0 | 2.22 Other | | 0.01212 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306124 ave 306124 max 306124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306124 Ave neighs/atom = 153.062 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.810636776638, Press = 0.045761722897919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -13679.631 -13679.631 -13767.977 -13767.977 341.90625 341.90625 31300.854 31300.854 0.13781366 0.13781366 222000 -13686.036 -13686.036 -13770.726 -13770.726 327.7603 327.7603 31292.375 31292.375 488.04971 488.04971 Loop time of 11.2926 on 1 procs for 1000 steps with 2000 atoms Performance: 7.651 ns/day, 3.137 hours/ns, 88.554 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.991 | 10.991 | 10.991 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071897 | 0.071897 | 0.071897 | 0.0 | 0.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21387 | 0.21387 | 0.21387 | 0.0 | 1.89 Other | | 0.0157 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306638 ave 306638 max 306638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306638 Ave neighs/atom = 153.319 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.818471096574, Press = 0.282919812975588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -13686.036 -13686.036 -13770.726 -13770.726 327.7603 327.7603 31292.375 31292.375 488.04971 488.04971 223000 -13681.967 -13681.967 -13767.967 -13767.967 332.82867 332.82867 31322.48 31322.48 -2405.9621 -2405.9621 Loop time of 11.2897 on 1 procs for 1000 steps with 2000 atoms Performance: 7.653 ns/day, 3.136 hours/ns, 88.577 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.082 | 11.082 | 11.082 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032045 | 0.032045 | 0.032045 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14335 | 0.14335 | 0.14335 | 0.0 | 1.27 Other | | 0.03175 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307082 ave 307082 max 307082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307082 Ave neighs/atom = 153.541 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.829589704437, Press = 0.0126710498545215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -13681.967 -13681.967 -13767.967 -13767.967 332.82867 332.82867 31322.48 31322.48 -2405.9621 -2405.9621 224000 -13685.134 -13685.134 -13771.655 -13771.655 334.84271 334.84271 31279.602 31279.602 1865.9577 1865.9577 Loop time of 11.3228 on 1 procs for 1000 steps with 2000 atoms Performance: 7.631 ns/day, 3.145 hours/ns, 88.317 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.052 | 11.052 | 11.052 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062084 | 0.062084 | 0.062084 | 0.0 | 0.55 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.17727 | 0.17727 | 0.17727 | 0.0 | 1.57 Other | | 0.03185 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305826 ave 305826 max 305826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305826 Ave neighs/atom = 152.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.841091652822, Press = 0.042088901699141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -13685.134 -13685.134 -13771.655 -13771.655 334.84271 334.84271 31279.602 31279.602 1865.9577 1865.9577 225000 -13679.052 -13679.052 -13768.333 -13768.333 345.52507 345.52507 31279.43 31279.43 2391.1759 2391.1759 Loop time of 11.3256 on 1 procs for 1000 steps with 2000 atoms Performance: 7.629 ns/day, 3.146 hours/ns, 88.296 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.013 | 11.013 | 11.013 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072333 | 0.072333 | 0.072333 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20789 | 0.20789 | 0.20789 | 0.0 | 1.84 Other | | 0.03181 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307228 ave 307228 max 307228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307228 Ave neighs/atom = 153.614 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.849863008757, Press = 0.452101021313898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -13679.052 -13679.052 -13768.333 -13768.333 345.52507 345.52507 31279.43 31279.43 2391.1759 2391.1759 226000 -13683.666 -13683.666 -13769.203 -13769.203 331.03465 331.03465 31339.821 31339.821 -4322.0841 -4322.0841 Loop time of 11.1977 on 1 procs for 1000 steps with 2000 atoms Performance: 7.716 ns/day, 3.110 hours/ns, 89.304 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.963 | 10.963 | 10.963 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071751 | 0.071751 | 0.071751 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1511 | 0.1511 | 0.1511 | 0.0 | 1.35 Other | | 0.01182 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307138 ave 307138 max 307138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307138 Ave neighs/atom = 153.569 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.855701058633, Press = 0.300244920561034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -13683.666 -13683.666 -13769.203 -13769.203 331.03465 331.03465 31339.821 31339.821 -4322.0841 -4322.0841 227000 -13688.838 -13688.838 -13772.689 -13772.689 324.51314 324.51314 31318.339 31318.339 -2364.4772 -2364.4772 Loop time of 11.227 on 1 procs for 1000 steps with 2000 atoms Performance: 7.696 ns/day, 3.119 hours/ns, 89.071 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.912 | 10.912 | 10.912 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096643 | 0.096643 | 0.096643 | 0.0 | 0.86 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20683 | 0.20683 | 0.20683 | 0.0 | 1.84 Other | | 0.01197 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305546 ave 305546 max 305546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305546 Ave neighs/atom = 152.773 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.851495816343, Press = -0.0563045287464577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -13688.838 -13688.838 -13772.689 -13772.689 324.51314 324.51314 31318.339 31318.339 -2364.4772 -2364.4772 228000 -13681.587 -13681.587 -13769.812 -13769.812 341.44158 341.44158 31293.914 31293.914 640.80286 640.80286 Loop time of 11.3523 on 1 procs for 1000 steps with 2000 atoms Performance: 7.611 ns/day, 3.153 hours/ns, 88.088 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.12 | 11.12 | 11.12 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051635 | 0.051635 | 0.051635 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16879 | 0.16879 | 0.16879 | 0.0 | 1.49 Other | | 0.01184 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306064 ave 306064 max 306064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306064 Ave neighs/atom = 153.032 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.844648441194, Press = 0.0672756773733252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -13681.587 -13681.587 -13769.812 -13769.812 341.44158 341.44158 31293.914 31293.914 640.80286 640.80286 229000 -13684.057 -13684.057 -13769.834 -13769.834 331.96723 331.96723 31281.632 31281.632 1813.1891 1813.1891 Loop time of 11.2167 on 1 procs for 1000 steps with 2000 atoms Performance: 7.703 ns/day, 3.116 hours/ns, 89.153 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.958 | 10.958 | 10.958 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051889 | 0.051889 | 0.051889 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19457 | 0.19457 | 0.19457 | 0.0 | 1.73 Other | | 0.0118 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306856 ave 306856 max 306856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306856 Ave neighs/atom = 153.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.851536969087, Press = 0.218262968518572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -13684.057 -13684.057 -13769.834 -13769.834 331.96723 331.96723 31281.632 31281.632 1813.1891 1813.1891 230000 -13679.222 -13679.222 -13768.315 -13768.315 344.79995 344.79995 31309.245 31309.245 -983.96439 -983.96439 Loop time of 11.2646 on 1 procs for 1000 steps with 2000 atoms Performance: 7.670 ns/day, 3.129 hours/ns, 88.774 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.024 | 11.024 | 11.024 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051764 | 0.051764 | 0.051764 | 0.0 | 0.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17743 | 0.17743 | 0.17743 | 0.0 | 1.58 Other | | 0.01174 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307196 ave 307196 max 307196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307196 Ave neighs/atom = 153.598 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.85668716528, Press = 0.368268455801291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -13679.222 -13679.222 -13768.315 -13768.315 344.79995 344.79995 31309.245 31309.245 -983.96439 -983.96439 231000 -13684.713 -13684.713 -13768.997 -13768.997 326.18783 326.18783 31311.021 31311.021 -1276.7465 -1276.7465 Loop time of 11.1856 on 1 procs for 1000 steps with 2000 atoms Performance: 7.724 ns/day, 3.107 hours/ns, 89.401 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.97 | 10.97 | 10.97 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043573 | 0.043573 | 0.043573 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14057 | 0.14057 | 0.14057 | 0.0 | 1.26 Other | | 0.0316 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306418 ave 306418 max 306418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306418 Ave neighs/atom = 153.209 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.866395374036, Press = 0.0922638038657424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -13684.713 -13684.713 -13768.997 -13768.997 326.18783 326.18783 31311.021 31311.021 -1276.7465 -1276.7465 232000 -13681.764 -13681.764 -13768.349 -13768.349 335.09252 335.09252 31278.198 31278.198 2474.9781 2474.9781 Loop time of 11.2721 on 1 procs for 1000 steps with 2000 atoms Performance: 7.665 ns/day, 3.131 hours/ns, 88.715 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.013 | 11.013 | 11.013 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051643 | 0.051643 | 0.051643 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1961 | 0.1961 | 0.1961 | 0.0 | 1.74 Other | | 0.01178 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306336 ave 306336 max 306336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306336 Ave neighs/atom = 153.168 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.880364427423, Press = 0.121329451230175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -13681.764 -13681.764 -13768.349 -13768.349 335.09252 335.09252 31278.198 31278.198 2474.9781 2474.9781 233000 -13682.397 -13682.397 -13770.274 -13770.274 340.09414 340.09414 31297.626 31297.626 73.14635 73.14635 Loop time of 11.3432 on 1 procs for 1000 steps with 2000 atoms Performance: 7.617 ns/day, 3.151 hours/ns, 88.159 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.151 | 11.151 | 11.151 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051948 | 0.051948 | 0.051948 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10811 | 0.10811 | 0.10811 | 0.0 | 0.95 Other | | 0.03193 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307240 ave 307240 max 307240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307240 Ave neighs/atom = 153.62 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.877394236059, Press = 0.523375748501175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -13682.397 -13682.397 -13770.274 -13770.274 340.09414 340.09414 31297.626 31297.626 73.14635 73.14635 234000 -13685.946 -13685.946 -13770.017 -13770.017 325.3638 325.3638 31341.747 31341.747 -4770.4127 -4770.4127 Loop time of 11.2668 on 1 procs for 1000 steps with 2000 atoms Performance: 7.669 ns/day, 3.130 hours/ns, 88.756 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.075 | 11.075 | 11.075 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052147 | 0.052147 | 0.052147 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12737 | 0.12737 | 0.12737 | 0.0 | 1.13 Other | | 0.01182 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306728 ave 306728 max 306728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306728 Ave neighs/atom = 153.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.878616697244, Press = 0.0815753060760178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -13685.946 -13685.946 -13770.017 -13770.017 325.3638 325.3638 31341.747 31341.747 -4770.4127 -4770.4127 235000 -13684.145 -13684.145 -13769.035 -13769.035 328.53486 328.53486 31305.507 31305.507 -640.56798 -640.56798 Loop time of 9.7907 on 1 procs for 1000 steps with 2000 atoms Performance: 8.825 ns/day, 2.720 hours/ns, 102.138 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5069 | 9.5069 | 9.5069 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063024 | 0.063024 | 0.063024 | 0.0 | 0.64 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.1912 | 0.1912 | 0.1912 | 0.0 | 1.95 Other | | 0.0295 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305196 ave 305196 max 305196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305196 Ave neighs/atom = 152.598 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.884896995925, Press = 0.0928165616396818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -13684.145 -13684.145 -13769.035 -13769.035 328.53486 328.53486 31305.507 31305.507 -640.56798 -640.56798 236000 -13683.786 -13683.786 -13771.126 -13771.126 338.01136 338.01136 31280.801 31280.801 1767.8612 1767.8612 Loop time of 8.45881 on 1 procs for 1000 steps with 2000 atoms Performance: 10.214 ns/day, 2.350 hours/ns, 118.220 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3101 | 8.3101 | 8.3101 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031337 | 0.031337 | 0.031337 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10588 | 0.10588 | 0.10588 | 0.0 | 1.25 Other | | 0.01147 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306178 ave 306178 max 306178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306178 Ave neighs/atom = 153.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.879685708091, Press = 0.0985177919579488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -13683.786 -13683.786 -13771.126 -13771.126 338.01136 338.01136 31280.801 31280.801 1767.8612 1767.8612 237000 -13688.337 -13688.337 -13771.434 -13771.434 321.5918 321.5918 31299.034 31299.034 -178.98154 -178.98154 Loop time of 9.86619 on 1 procs for 1000 steps with 2000 atoms Performance: 8.757 ns/day, 2.741 hours/ns, 101.356 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6661 | 9.6661 | 9.6661 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081751 | 0.081751 | 0.081751 | 0.0 | 0.83 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10656 | 0.10656 | 0.10656 | 0.0 | 1.08 Other | | 0.0117 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307256 ave 307256 max 307256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307256 Ave neighs/atom = 153.628 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.87759368545, Press = 0.429725509192567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -13688.337 -13688.337 -13771.434 -13771.434 321.5918 321.5918 31299.034 31299.034 -178.98154 -178.98154 238000 -13683.212 -13683.212 -13769.318 -13769.318 333.23903 333.23903 31333.28 31333.28 -3503.6945 -3503.6945 Loop time of 9.36752 on 1 procs for 1000 steps with 2000 atoms Performance: 9.223 ns/day, 2.602 hours/ns, 106.752 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1598 | 9.1598 | 9.1598 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051571 | 0.051571 | 0.051571 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12597 | 0.12597 | 0.12597 | 0.0 | 1.34 Other | | 0.03014 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306552 ave 306552 max 306552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306552 Ave neighs/atom = 153.276 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.868370888457, Press = 0.0915086168362566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -13683.212 -13683.212 -13769.318 -13769.318 333.23903 333.23903 31333.28 31333.28 -3503.6945 -3503.6945 239000 -13687.767 -13687.767 -13768.911 -13768.911 314.0347 314.0347 31288.582 31288.582 1150.9988 1150.9988 Loop time of 11.1621 on 1 procs for 1000 steps with 2000 atoms Performance: 7.740 ns/day, 3.101 hours/ns, 89.589 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.823 | 10.823 | 10.823 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071351 | 0.071351 | 0.071351 | 0.0 | 0.64 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.25595 | 0.25595 | 0.25595 | 0.0 | 2.29 Other | | 0.01168 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305814 ave 305814 max 305814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305814 Ave neighs/atom = 152.907 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.857475046538, Press = 0.102659702541233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -13687.767 -13687.767 -13768.911 -13768.911 314.0347 314.0347 31288.582 31288.582 1150.9988 1150.9988 240000 -13681.506 -13681.506 -13768.921 -13768.921 338.30684 338.30684 31295.712 31295.712 390.07938 390.07938 Loop time of 11.2458 on 1 procs for 1000 steps with 2000 atoms Performance: 7.683 ns/day, 3.124 hours/ns, 88.922 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.036 | 11.036 | 11.036 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031445 | 0.031445 | 0.031445 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16667 | 0.16667 | 0.16667 | 0.0 | 1.48 Other | | 0.01164 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306986 ave 306986 max 306986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306986 Ave neighs/atom = 153.493 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.870010415585, Press = 0.146482700291039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -13681.506 -13681.506 -13768.921 -13768.921 338.30684 338.30684 31295.712 31295.712 390.07938 390.07938 241000 -13685.382 -13685.382 -13771.302 -13771.302 332.5213 332.5213 31309.498 31309.498 -1451.5202 -1451.5202 Loop time of 9.46191 on 1 procs for 1000 steps with 2000 atoms Performance: 9.131 ns/day, 2.628 hours/ns, 105.687 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2542 | 9.2542 | 9.2542 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051248 | 0.051248 | 0.051248 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12488 | 0.12488 | 0.12488 | 0.0 | 1.32 Other | | 0.0316 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306784 ave 306784 max 306784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306784 Ave neighs/atom = 153.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.873756248675, Press = 0.25349789529621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -13685.382 -13685.382 -13771.302 -13771.302 332.5213 332.5213 31309.498 31309.498 -1451.5202 -1451.5202 242000 -13683.07 -13683.07 -13767.477 -13767.477 326.66183 326.66183 31305.692 31305.692 -389.72652 -389.72652 Loop time of 9.13456 on 1 procs for 1000 steps with 2000 atoms Performance: 9.459 ns/day, 2.537 hours/ns, 109.474 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9548 | 8.9548 | 8.9548 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051601 | 0.051601 | 0.051601 | 0.0 | 0.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11642 | 0.11642 | 0.11642 | 0.0 | 1.27 Other | | 0.01175 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306158 ave 306158 max 306158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306158 Ave neighs/atom = 153.079 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.873297965671, Press = 0.0190838293482005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -13683.07 -13683.07 -13767.477 -13767.477 326.66183 326.66183 31305.692 31305.692 -389.72652 -389.72652 243000 -13687.744 -13687.744 -13772.378 -13772.378 327.54176 327.54176 31270.908 31270.908 2477.5702 2477.5702 Loop time of 9.61243 on 1 procs for 1000 steps with 2000 atoms Performance: 8.988 ns/day, 2.670 hours/ns, 104.032 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4033 | 9.4033 | 9.4033 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071693 | 0.071693 | 0.071693 | 0.0 | 0.75 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12591 | 0.12591 | 0.12591 | 0.0 | 1.31 Other | | 0.0115 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306302 ave 306302 max 306302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306302 Ave neighs/atom = 153.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.8730748813, Press = 0.162837952624013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -13687.744 -13687.744 -13772.378 -13772.378 327.54176 327.54176 31270.908 31270.908 2477.5702 2477.5702 244000 -13684.754 -13684.754 -13771.08 -13771.08 334.08891 334.08891 31303.064 31303.064 -696.07792 -696.07792 Loop time of 10.8627 on 1 procs for 1000 steps with 2000 atoms Performance: 7.954 ns/day, 3.017 hours/ns, 92.058 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.572 | 10.572 | 10.572 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032043 | 0.032043 | 0.032043 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22656 | 0.22656 | 0.22656 | 0.0 | 2.09 Other | | 0.03173 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307480 ave 307480 max 307480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307480 Ave neighs/atom = 153.74 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.878997757431, Press = 0.481367950583969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -13684.754 -13684.754 -13771.08 -13771.08 334.08891 334.08891 31303.064 31303.064 -696.07792 -696.07792 245000 -13680.906 -13680.906 -13767.992 -13767.992 337.03294 337.03294 31341.916 31341.916 -4456.3315 -4456.3315 Loop time of 11.2228 on 1 procs for 1000 steps with 2000 atoms Performance: 7.699 ns/day, 3.117 hours/ns, 89.104 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.983 | 10.983 | 10.983 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10163 | 0.10163 | 0.10163 | 0.0 | 0.91 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12628 | 0.12628 | 0.12628 | 0.0 | 1.13 Other | | 0.01164 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306500 ave 306500 max 306500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306500 Ave neighs/atom = 153.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.887207719331, Press = 0.100051220565569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -13680.906 -13680.906 -13767.992 -13767.992 337.03294 337.03294 31341.916 31341.916 -4456.3315 -4456.3315 246000 -13684.648 -13684.648 -13767.95 -13767.95 322.38841 322.38841 31296.877 31296.877 311.85593 311.85593 Loop time of 10.9417 on 1 procs for 1000 steps with 2000 atoms Performance: 7.896 ns/day, 3.039 hours/ns, 91.393 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.672 | 10.672 | 10.672 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091578 | 0.091578 | 0.091578 | 0.0 | 0.84 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16671 | 0.16671 | 0.16671 | 0.0 | 1.52 Other | | 0.0117 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305342 ave 305342 max 305342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305342 Ave neighs/atom = 152.671 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.903121891371, Press = 0.0141148705136249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -13684.648 -13684.648 -13767.95 -13767.95 322.38841 322.38841 31296.877 31296.877 311.85593 311.85593 247000 -13681.58 -13681.58 -13768.421 -13768.421 336.08395 336.08395 31285.851 31285.851 1707.4027 1707.4027 Loop time of 9.02823 on 1 procs for 1000 steps with 2000 atoms Performance: 9.570 ns/day, 2.508 hours/ns, 110.764 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.818 | 8.818 | 8.818 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031613 | 0.031613 | 0.031613 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16694 | 0.16694 | 0.16694 | 0.0 | 1.85 Other | | 0.0117 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306622 ave 306622 max 306622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306622 Ave neighs/atom = 153.311 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.906717341306, Press = 0.0673237521147463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -13681.58 -13681.58 -13768.421 -13768.421 336.08395 336.08395 31285.851 31285.851 1707.4027 1707.4027 248000 -13683.503 -13683.503 -13769.743 -13769.743 333.75585 333.75585 31280.519 31280.519 2061.0668 2061.0668 Loop time of 9.29322 on 1 procs for 1000 steps with 2000 atoms Performance: 9.297 ns/day, 2.581 hours/ns, 107.605 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1082 | 9.1082 | 9.1082 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031082 | 0.031082 | 0.031082 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14223 | 0.14223 | 0.14223 | 0.0 | 1.53 Other | | 0.01164 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306926 ave 306926 max 306926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306926 Ave neighs/atom = 153.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.905080203997, Press = 0.255148802046235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -13683.503 -13683.503 -13769.743 -13769.743 333.75585 333.75585 31280.519 31280.519 2061.0668 2061.0668 249000 -13685.263 -13685.263 -13771.882 -13771.882 335.22335 335.22335 31305.887 31305.887 -1013.9137 -1013.9137 Loop time of 7.23505 on 1 procs for 1000 steps with 2000 atoms Performance: 11.942 ns/day, 2.010 hours/ns, 138.216 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1068 | 7.1068 | 7.1068 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031619 | 0.031619 | 0.031619 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.085167 | 0.085167 | 0.085167 | 0.0 | 1.18 Other | | 0.01146 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307024 ave 307024 max 307024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307024 Ave neighs/atom = 153.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.907207539271, Press = 0.285390104693229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -13685.263 -13685.263 -13771.882 -13771.882 335.22335 335.22335 31305.887 31305.887 -1013.9137 -1013.9137 250000 -13683.568 -13683.568 -13768.728 -13768.728 329.57752 329.57752 31322.969 31322.969 -2412.2259 -2412.2259 Loop time of 7.76644 on 1 procs for 1000 steps with 2000 atoms Performance: 11.125 ns/day, 2.157 hours/ns, 128.759 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5163 | 7.5163 | 7.5163 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052117 | 0.052117 | 0.052117 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16631 | 0.16631 | 0.16631 | 0.0 | 2.14 Other | | 0.03165 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306256 ave 306256 max 306256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306256 Ave neighs/atom = 153.128 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.898548690742, Press = 0.0625479079624096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -13683.568 -13683.568 -13768.728 -13768.728 329.57752 329.57752 31322.969 31322.969 -2412.2259 -2412.2259 251000 -13687.104 -13687.104 -13770.848 -13770.848 324.09905 324.09905 31260.476 31260.476 4040.6425 4040.6425 Loop time of 11.1101 on 1 procs for 1000 steps with 2000 atoms Performance: 7.777 ns/day, 3.086 hours/ns, 90.008 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.921 | 10.921 | 10.921 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031282 | 0.031282 | 0.031282 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12658 | 0.12658 | 0.12658 | 0.0 | 1.14 Other | | 0.03162 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305958 ave 305958 max 305958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305958 Ave neighs/atom = 152.979 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.897364793041, Press = -0.0716640389388828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -13687.104 -13687.104 -13770.848 -13770.848 324.09905 324.09905 31260.476 31260.476 4040.6425 4040.6425 252000 -13681.766 -13681.766 -13769.132 -13769.132 338.1172 338.1172 31286.343 31286.343 1543.1644 1543.1644 Loop time of 10.1651 on 1 procs for 1000 steps with 2000 atoms Performance: 8.500 ns/day, 2.824 hours/ns, 98.376 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8971 | 9.8971 | 9.8971 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071425 | 0.071425 | 0.071425 | 0.0 | 0.70 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16513 | 0.16513 | 0.16513 | 0.0 | 1.62 Other | | 0.03146 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307658 ave 307658 max 307658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307658 Ave neighs/atom = 153.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.887515910881, Press = 0.390996382942163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 252000 -13681.766 -13681.766 -13769.132 -13769.132 338.1172 338.1172 31286.343 31286.343 1543.1644 1543.1644 253000 -13684.548 -13684.548 -13769.269 -13769.269 327.88074 327.88074 31311.61 31311.61 -1148.7791 -1148.7791 Loop time of 9.25762 on 1 procs for 1000 steps with 2000 atoms Performance: 9.333 ns/day, 2.572 hours/ns, 108.019 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0278 | 9.0278 | 9.0278 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071649 | 0.071649 | 0.071649 | 0.0 | 0.77 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12652 | 0.12652 | 0.12652 | 0.0 | 1.37 Other | | 0.03159 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307004 ave 307004 max 307004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307004 Ave neighs/atom = 153.502 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.890794527718, Press = 0.171225621820175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 253000 -13684.548 -13684.548 -13769.269 -13769.269 327.88074 327.88074 31311.61 31311.61 -1148.7791 -1148.7791 254000 -13680.989 -13680.989 -13767.712 -13767.712 335.62435 335.62435 31310.291 31310.291 -904.67439 -904.67439 Loop time of 9.10783 on 1 procs for 1000 steps with 2000 atoms Performance: 9.486 ns/day, 2.530 hours/ns, 109.796 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8999 | 8.8999 | 8.8999 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071024 | 0.071024 | 0.071024 | 0.0 | 0.78 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10535 | 0.10535 | 0.10535 | 0.0 | 1.16 Other | | 0.03157 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306086 ave 306086 max 306086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306086 Ave neighs/atom = 153.043 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.893205236089, Press = 0.0157162761714936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 254000 -13680.989 -13680.989 -13767.712 -13767.712 335.62435 335.62435 31310.291 31310.291 -904.67439 -904.67439 255000 -13688.395 -13688.395 -13770.702 -13770.702 318.53718 318.53718 31277.419 31277.419 2058.6926 2058.6926 Loop time of 9.20943 on 1 procs for 1000 steps with 2000 atoms Performance: 9.382 ns/day, 2.558 hours/ns, 108.584 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0098 | 9.0098 | 9.0098 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051266 | 0.051266 | 0.051266 | 0.0 | 0.56 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13659 | 0.13659 | 0.13659 | 0.0 | 1.48 Other | | 0.01179 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306432 ave 306432 max 306432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306432 Ave neighs/atom = 153.216 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.892960532368, Press = 0.102259218794806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 255000 -13688.395 -13688.395 -13770.702 -13770.702 318.53718 318.53718 31277.419 31277.419 2058.6926 2058.6926 256000 -13683.039 -13683.039 -13769.417 -13769.417 334.2911 334.2911 31280.971 31280.971 1971.0513 1971.0513 Loop time of 9.03341 on 1 procs for 1000 steps with 2000 atoms Performance: 9.564 ns/day, 2.509 hours/ns, 110.700 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8641 | 8.8641 | 8.8641 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051432 | 0.051432 | 0.051432 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10642 | 0.10642 | 0.10642 | 0.0 | 1.18 Other | | 0.01145 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307300 ave 307300 max 307300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307300 Ave neighs/atom = 153.65 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.885706977936, Press = 0.242428513873904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 256000 -13683.039 -13683.039 -13769.417 -13769.417 334.2911 334.2911 31280.971 31280.971 1971.0513 1971.0513 257000 -13680.585 -13680.585 -13768.492 -13768.492 340.20886 340.20886 31329.5 31329.5 -3040.841 -3040.841 Loop time of 8.55704 on 1 procs for 1000 steps with 2000 atoms Performance: 10.097 ns/day, 2.377 hours/ns, 116.863 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3275 | 8.3275 | 8.3275 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061376 | 0.061376 | 0.061376 | 0.0 | 0.72 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13659 | 0.13659 | 0.13659 | 0.0 | 1.60 Other | | 0.03157 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307068 ave 307068 max 307068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307068 Ave neighs/atom = 153.534 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.880761859869, Press = 0.174169820392299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 257000 -13680.585 -13680.585 -13768.492 -13768.492 340.20886 340.20886 31329.5 31329.5 -3040.841 -3040.841 258000 -13684.955 -13684.955 -13770.484 -13770.484 331.00542 331.00542 31302.227 31302.227 -284.65665 -284.65665 Loop time of 9.33913 on 1 procs for 1000 steps with 2000 atoms Performance: 9.251 ns/day, 2.594 hours/ns, 107.076 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1008 | 9.1008 | 9.1008 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07909 | 0.07909 | 0.07909 | 0.0 | 0.85 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14745 | 0.14745 | 0.14745 | 0.0 | 1.58 Other | | 0.01174 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305650 ave 305650 max 305650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305650 Ave neighs/atom = 152.825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.885811758749, Press = -0.0185240844720813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 258000 -13684.955 -13684.955 -13770.484 -13770.484 331.00542 331.00542 31302.227 31302.227 -284.65665 -284.65665 259000 -13686.5 -13686.5 -13773.976 -13773.976 338.53954 338.53954 31232.901 31232.901 6741.9537 6741.9537 Loop time of 7.60169 on 1 procs for 1000 steps with 2000 atoms Performance: 11.366 ns/day, 2.112 hours/ns, 131.550 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4085 | 7.4085 | 7.4085 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031024 | 0.031024 | 0.031024 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13058 | 0.13058 | 0.13058 | 0.0 | 1.72 Other | | 0.03152 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306476 ave 306476 max 306476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306476 Ave neighs/atom = 153.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.884064904726, Press = 0.152361311144708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 259000 -13686.5 -13686.5 -13773.976 -13773.976 338.53954 338.53954 31232.901 31232.901 6741.9537 6741.9537 260000 -13681.559 -13681.559 -13769.987 -13769.987 342.22397 342.22397 31299.501 31299.501 63.947202 63.947202 Loop time of 8.51483 on 1 procs for 1000 steps with 2000 atoms Performance: 10.147 ns/day, 2.365 hours/ns, 117.442 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3864 | 8.3864 | 8.3864 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031167 | 0.031167 | 0.031167 | 0.0 | 0.37 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.085734 | 0.085734 | 0.085734 | 0.0 | 1.01 Other | | 0.0115 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308724 ave 308724 max 308724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308724 Ave neighs/atom = 154.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.885251750575, Press = 0.477296704205268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 260000 -13681.559 -13681.559 -13769.987 -13769.987 342.22397 342.22397 31299.501 31299.501 63.947202 63.947202 261000 -13684.836 -13684.836 -13769.951 -13769.951 329.40715 329.40715 31324.694 31324.694 -2669.7038 -2669.7038 Loop time of 8.82906 on 1 procs for 1000 steps with 2000 atoms Performance: 9.786 ns/day, 2.453 hours/ns, 113.262 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6115 | 8.6115 | 8.6115 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040872 | 0.040872 | 0.040872 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16528 | 0.16528 | 0.16528 | 0.0 | 1.87 Other | | 0.01137 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306644 ave 306644 max 306644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306644 Ave neighs/atom = 153.322 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.886939594298, Press = 0.172275088825676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 261000 -13684.836 -13684.836 -13769.951 -13769.951 329.40715 329.40715 31324.694 31324.694 -2669.7038 -2669.7038 262000 -13684.183 -13684.183 -13771.176 -13771.176 336.67075 336.67075 31295.427 31295.427 211.60303 211.60303 Loop time of 7.41921 on 1 procs for 1000 steps with 2000 atoms Performance: 11.645 ns/day, 2.061 hours/ns, 134.785 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2915 | 7.2915 | 7.2915 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030859 | 0.030859 | 0.030859 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.08534 | 0.08534 | 0.08534 | 0.0 | 1.15 Other | | 0.01145 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305930 ave 305930 max 305930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305930 Ave neighs/atom = 152.965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.900100386246, Press = -3.17867322646557e-05 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 262000 -13684.183 -13684.183 -13771.176 -13771.176 336.67075 336.67075 31295.427 31295.427 211.60303 211.60303 263000 -13680.915 -13680.915 -13769.922 -13769.922 344.4661 344.4661 31275.037 31275.037 2812.2715 2812.2715 Loop time of 8.54907 on 1 procs for 1000 steps with 2000 atoms Performance: 10.106 ns/day, 2.375 hours/ns, 116.972 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3414 | 8.3414 | 8.3414 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070972 | 0.070972 | 0.070972 | 0.0 | 0.83 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12522 | 0.12522 | 0.12522 | 0.0 | 1.46 Other | | 0.01143 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306590 ave 306590 max 306590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306590 Ave neighs/atom = 153.295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.903450394546, Press = 0.231170304023364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 263000 -13680.915 -13680.915 -13769.922 -13769.922 344.4661 344.4661 31275.037 31275.037 2812.2715 2812.2715 264000 -13685.05 -13685.05 -13771.681 -13771.681 335.27007 335.27007 31293.29 31293.29 268.8769 268.8769 Loop time of 8.25117 on 1 procs for 1000 steps with 2000 atoms Performance: 10.471 ns/day, 2.292 hours/ns, 121.195 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1026 | 8.1026 | 8.1026 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031103 | 0.031103 | 0.031103 | 0.0 | 0.38 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.10583 | 0.10583 | 0.10583 | 0.0 | 1.28 Other | | 0.01158 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307344 ave 307344 max 307344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307344 Ave neighs/atom = 153.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.91049049973, Press = 0.341590421551681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 264000 -13685.05 -13685.05 -13771.681 -13771.681 335.27007 335.27007 31293.29 31293.29 268.8769 268.8769 265000 -13682.189 -13682.189 -13768.163 -13768.163 332.72946 332.72946 31322.205 31322.205 -2125.6747 -2125.6747 Loop time of 7.35156 on 1 procs for 1000 steps with 2000 atoms Performance: 11.753 ns/day, 2.042 hours/ns, 136.026 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1843 | 7.1843 | 7.1843 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030618 | 0.030618 | 0.030618 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12526 | 0.12526 | 0.12526 | 0.0 | 1.70 Other | | 0.01132 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306618 ave 306618 max 306618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306618 Ave neighs/atom = 153.309 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.917553045661, Press = 0.147547646851513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 265000 -13682.189 -13682.189 -13768.163 -13768.163 332.72946 332.72946 31322.205 31322.205 -2125.6747 -2125.6747 266000 -13685.864 -13685.864 -13771.31 -13771.31 330.68507 330.68507 31297.092 31297.092 -37.792542 -37.792542 Loop time of 9.42259 on 1 procs for 1000 steps with 2000 atoms Performance: 9.169 ns/day, 2.617 hours/ns, 106.128 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1144 | 9.1144 | 9.1144 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15113 | 0.15113 | 0.15113 | 0.0 | 1.60 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12547 | 0.12547 | 0.12547 | 0.0 | 1.33 Other | | 0.03157 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305920 ave 305920 max 305920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305920 Ave neighs/atom = 152.96 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.929333024313, Press = 0.0614473928777694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 266000 -13685.864 -13685.864 -13771.31 -13771.31 330.68507 330.68507 31297.092 31297.092 -37.792542 -37.792542 267000 -13681.125 -13681.125 -13768.473 -13768.473 338.04731 338.04731 31295.626 31295.626 529.31282 529.31282 Loop time of 8.61832 on 1 procs for 1000 steps with 2000 atoms Performance: 10.025 ns/day, 2.394 hours/ns, 116.032 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4404 | 8.4404 | 8.4404 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031103 | 0.031103 | 0.031103 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1354 | 0.1354 | 0.1354 | 0.0 | 1.57 Other | | 0.01138 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306644 ave 306644 max 306644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306644 Ave neighs/atom = 153.322 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.93266554084, Press = 0.195754970077355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 267000 -13681.125 -13681.125 -13768.473 -13768.473 338.04731 338.04731 31295.626 31295.626 529.31282 529.31282 268000 -13684.676 -13684.676 -13769.992 -13769.992 330.18063 330.18063 31308.899 31308.899 -975.13157 -975.13157 Loop time of 8.02672 on 1 procs for 1000 steps with 2000 atoms Performance: 10.764 ns/day, 2.230 hours/ns, 124.584 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8505 | 7.8505 | 7.8505 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073438 | 0.073438 | 0.073438 | 0.0 | 0.91 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.091281 | 0.091281 | 0.091281 | 0.0 | 1.14 Other | | 0.01145 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306770 ave 306770 max 306770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306770 Ave neighs/atom = 153.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.942327405435, Press = 0.00960798330982927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 268000 -13684.676 -13684.676 -13769.992 -13769.992 330.18063 330.18063 31308.899 31308.899 -975.13157 -975.13157 269000 -13681.853 -13681.853 -13768.012 -13768.012 333.44604 333.44604 31298.345 31298.345 321.16656 321.16656 Loop time of 8.17903 on 1 procs for 1000 steps with 2000 atoms Performance: 10.564 ns/day, 2.272 hours/ns, 122.264 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9319 | 7.9319 | 7.9319 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050863 | 0.050863 | 0.050863 | 0.0 | 0.62 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18492 | 0.18492 | 0.18492 | 0.0 | 2.26 Other | | 0.01132 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306382 ave 306382 max 306382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306382 Ave neighs/atom = 153.191 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.947514042398, Press = 0.0288585871064301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 269000 -13681.853 -13681.853 -13768.012 -13768.012 333.44604 333.44604 31298.345 31298.345 321.16656 321.16656 270000 -13688.286 -13688.286 -13773.507 -13773.507 329.81634 329.81634 31266.499 31266.499 2837.8365 2837.8365 Loop time of 8.8959 on 1 procs for 1000 steps with 2000 atoms Performance: 9.712 ns/day, 2.471 hours/ns, 112.411 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7269 | 8.7269 | 8.7269 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03095 | 0.03095 | 0.03095 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12654 | 0.12654 | 0.12654 | 0.0 | 1.42 Other | | 0.01148 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306580 ave 306580 max 306580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306580 Ave neighs/atom = 153.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.946021214767, Press = 0.219555562385495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 270000 -13688.286 -13688.286 -13773.507 -13773.507 329.81634 329.81634 31266.499 31266.499 2837.8365 2837.8365 271000 -13683.454 -13683.454 -13771.961 -13771.961 342.53416 342.53416 31313.726 31313.726 -1747.5205 -1747.5205 Loop time of 8.49196 on 1 procs for 1000 steps with 2000 atoms Performance: 10.174 ns/day, 2.359 hours/ns, 117.758 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3041 | 8.3041 | 8.3041 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09119 | 0.09119 | 0.09119 | 0.0 | 1.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.08539 | 0.08539 | 0.08539 | 0.0 | 1.01 Other | | 0.0113 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307630 ave 307630 max 307630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307630 Ave neighs/atom = 153.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.94111392487, Press = 0.338329475983502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 271000 -13683.454 -13683.454 -13771.961 -13771.961 342.53416 342.53416 31313.726 31313.726 -1747.5205 -1747.5205 272000 -13684.56 -13684.56 -13769.812 -13769.812 329.93201 329.93201 31336.691 31336.691 -4250.2594 -4250.2594 Loop time of 8.70976 on 1 procs for 1000 steps with 2000 atoms Performance: 9.920 ns/day, 2.419 hours/ns, 114.814 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5225 | 8.5225 | 8.5225 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031088 | 0.031088 | 0.031088 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14472 | 0.14472 | 0.14472 | 0.0 | 1.66 Other | | 0.01138 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306214 ave 306214 max 306214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306214 Ave neighs/atom = 153.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.943096732046, Press = 0.0505393748084092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 272000 -13684.56 -13684.56 -13769.812 -13769.812 329.93201 329.93201 31336.691 31336.691 -4250.2594 -4250.2594 273000 -13682.327 -13682.327 -13769.906 -13769.906 338.94087 338.94087 31295.324 31295.324 417.34431 417.34431 Loop time of 8.83761 on 1 procs for 1000 steps with 2000 atoms Performance: 9.776 ns/day, 2.455 hours/ns, 113.153 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5893 | 8.5893 | 8.5893 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051121 | 0.051121 | 0.051121 | 0.0 | 0.58 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16565 | 0.16565 | 0.16565 | 0.0 | 1.87 Other | | 0.03154 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305492 ave 305492 max 305492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305492 Ave neighs/atom = 152.746 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.951388300419, Press = -0.299045907626964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 273000 -13682.327 -13682.327 -13769.906 -13769.906 338.94087 338.94087 31295.324 31295.324 417.34431 417.34431 274000 -13686.285 -13686.285 -13772.308 -13772.308 332.9195 332.9195 31269.74 31269.74 2695.8894 2695.8894 Loop time of 8.40101 on 1 procs for 1000 steps with 2000 atoms Performance: 10.284 ns/day, 2.334 hours/ns, 119.033 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2118 | 8.2118 | 8.2118 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071153 | 0.071153 | 0.071153 | 0.0 | 0.85 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10656 | 0.10656 | 0.10656 | 0.0 | 1.27 Other | | 0.01146 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306694 ave 306694 max 306694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306694 Ave neighs/atom = 153.347 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 31298.4762160601 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0