# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.164724573493004*${_u_distance} variable latticeconst_converted equal 6.164724573493004*1 lattice fcc ${latticeconst_converted} lattice fcc 6.164724573493 Lattice spacing in x,y,z = 6.16472 6.16472 6.16472 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (61.6472 61.6472 61.6472) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00116897 secs variable mass_converted equal 131.293*${_u_mass} variable mass_converted equal 131.293*1 kim_interactions Xe #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Xe__MO_648694198005_004 pair_coeff * * Xe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 131.293 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 234283.138936338 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 234283.138936338/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 234283.138936338/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 234283.138936338/(1*1*${_u_distance}) variable V0_metal equal 234283.138936338/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 234283.138936338*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 234283.138936338 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 12.8 ghost atom cutoff = 12.8 binsize = 6.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -444.80152 -444.80152 -617.01053 -617.01053 333.15 333.15 234283.14 234283.14 785.11617 785.11617 1000 -252.40521 -252.40521 -413.14239 -413.14239 310.95698 310.95698 302397.07 302397.07 835.28288 835.28288 Loop time of 25.3743 on 1 procs for 1000 steps with 4000 atoms Performance: 3.405 ns/day, 7.048 hours/ns, 39.410 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 | 24.2 | 24.2 | 24.2 | 0.0 | 95.37 Neigh | 0.55185 | 0.55185 | 0.55185 | 0.0 | 2.17 Comm | 0.1017 | 0.1017 | 0.1017 | 0.0 | 0.40 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.45143 | 0.45143 | 0.45143 | 0.0 | 1.78 Other | | 0.06946 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6249 ave 6249 max 6249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466568 ave 466568 max 466568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466568 Ave neighs/atom = 116.642 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.484 | 5.484 | 5.484 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -252.40521 -252.40521 -413.14239 -413.14239 310.95698 310.95698 302397.07 302397.07 835.28288 835.28288 2000 -147.34655 -147.34655 -320.57332 -320.57332 335.11893 335.11893 376647.17 376647.17 423.15543 423.15543 Loop time of 17.1578 on 1 procs for 1000 steps with 4000 atoms Performance: 5.036 ns/day, 4.766 hours/ns, 58.282 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.356 | 16.356 | 16.356 | 0.0 | 95.33 Neigh | 0.34871 | 0.34871 | 0.34871 | 0.0 | 2.03 Comm | 0.11012 | 0.11012 | 0.11012 | 0.0 | 0.64 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.29268 | 0.29268 | 0.29268 | 0.0 | 1.71 Other | | 0.04979 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5971 ave 5971 max 5971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 369620 ave 369620 max 369620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369620 Ave neighs/atom = 92.405 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.487 | 5.487 | 5.487 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -147.34655 -147.34655 -320.57332 -320.57332 335.11893 335.11893 376647.17 376647.17 423.15543 423.15543 3000 -100.63868 -100.63868 -272.73881 -272.73881 332.93938 332.93938 439291.23 439291.23 227.52227 227.52227 Loop time of 15.2577 on 1 procs for 1000 steps with 4000 atoms Performance: 5.663 ns/day, 4.238 hours/ns, 65.541 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.455 | 14.455 | 14.455 | 0.0 | 94.74 Neigh | 0.34167 | 0.34167 | 0.34167 | 0.0 | 2.24 Comm | 0.064184 | 0.064184 | 0.064184 | 0.0 | 0.42 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.32236 | 0.32236 | 0.32236 | 0.0 | 2.11 Other | | 0.07394 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5658 ave 5658 max 5658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319102 ave 319102 max 319102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319102 Ave neighs/atom = 79.7755 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.487 | 5.487 | 5.487 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -100.63868 -100.63868 -272.73881 -272.73881 332.93938 332.93938 439291.23 439291.23 227.52227 227.52227 4000 -70.374303 -70.374303 -242.49707 -242.49707 332.98316 332.98316 495755.95 495755.95 159.57946 159.57946 Loop time of 12.2931 on 1 procs for 1000 steps with 4000 atoms Performance: 7.028 ns/day, 3.415 hours/ns, 81.346 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.603 | 11.603 | 11.603 | 0.0 | 94.39 Neigh | 0.22699 | 0.22699 | 0.22699 | 0.0 | 1.85 Comm | 0.080605 | 0.080605 | 0.080605 | 0.0 | 0.66 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.3514 | 0.3514 | 0.3514 | 0.0 | 2.86 Other | | 0.03102 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5409 ave 5409 max 5409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283490 ave 283490 max 283490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283490 Ave neighs/atom = 70.8725 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -70.374303 -70.374303 -242.49707 -242.49707 332.98316 332.98316 495755.95 495755.95 159.57946 159.57946 5000 -46.936897 -46.936897 -219.35367 -219.35367 333.55193 333.55193 552591.49 552591.49 107.35689 107.35689 Loop time of 13.9183 on 1 procs for 1000 steps with 4000 atoms Performance: 6.208 ns/day, 3.866 hours/ns, 71.848 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.188 | 13.188 | 13.188 | 0.0 | 94.75 Neigh | 0.23245 | 0.23245 | 0.23245 | 0.0 | 1.67 Comm | 0.10514 | 0.10514 | 0.10514 | 0.0 | 0.76 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.36743 | 0.36743 | 0.36743 | 0.0 | 2.64 Other | | 0.02576 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5139 ave 5139 max 5139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255046 ave 255046 max 255046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255046 Ave neighs/atom = 63.7615 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 335.790931648866, Press = 108.73739571317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -46.936897 -46.936897 -219.35367 -219.35367 333.55193 333.55193 552591.49 552591.49 107.35689 107.35689 6000 -24.13669 -24.13669 -196.50587 -196.50587 333.45988 333.45988 617725.22 617725.22 103.34312 103.34312 Loop time of 9.46252 on 1 procs for 1000 steps with 4000 atoms Performance: 9.131 ns/day, 2.628 hours/ns, 105.680 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8487 | 8.8487 | 8.8487 | 0.0 | 93.51 Neigh | 0.17868 | 0.17868 | 0.17868 | 0.0 | 1.89 Comm | 0.09965 | 0.09965 | 0.09965 | 0.0 | 1.05 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.31036 | 0.31036 | 0.31036 | 0.0 | 3.28 Other | | 0.02506 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4909 ave 4909 max 4909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227898 ave 227898 max 227898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227898 Ave neighs/atom = 56.9745 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.062938501869, Press = 122.825552409519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.495 | 5.495 | 5.495 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -24.13669 -24.13669 -196.50587 -196.50587 333.45988 333.45988 617725.22 617725.22 103.34312 103.34312 7000 -5.9861071 -5.9861071 -178.18068 -178.18068 333.12209 333.12209 688349.73 688349.73 99.28036 99.28036 Loop time of 9.37822 on 1 procs for 1000 steps with 4000 atoms Performance: 9.213 ns/day, 2.605 hours/ns, 106.630 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7048 | 8.7048 | 8.7048 | 0.0 | 92.82 Neigh | 0.17357 | 0.17357 | 0.17357 | 0.0 | 1.85 Comm | 0.066828 | 0.066828 | 0.066828 | 0.0 | 0.71 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.39522 | 0.39522 | 0.39522 | 0.0 | 4.21 Other | | 0.03777 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4687 ave 4687 max 4687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 204876 ave 204876 max 204876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204876 Ave neighs/atom = 51.219 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.059952571222, Press = 115.211398226669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.495 | 5.495 | 5.495 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -5.9861071 -5.9861071 -178.18068 -178.18068 333.12209 333.12209 688349.73 688349.73 99.28036 99.28036 8000 12.436539 12.436539 -160.49646 -160.49646 334.55061 334.55061 773135.81 773135.81 108.35138 108.35138 Loop time of 8.54405 on 1 procs for 1000 steps with 4000 atoms Performance: 10.112 ns/day, 2.373 hours/ns, 117.041 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9889 | 7.9889 | 7.9889 | 0.0 | 93.50 Neigh | 0.20097 | 0.20097 | 0.20097 | 0.0 | 2.35 Comm | 0.047292 | 0.047292 | 0.047292 | 0.0 | 0.55 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.28223 | 0.28223 | 0.28223 | 0.0 | 3.30 Other | | 0.02466 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184908 ave 184908 max 184908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184908 Ave neighs/atom = 46.227 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.048939418549, Press = 112.923386723487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.499 | 5.499 | 5.499 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 12.436539 12.436539 -160.49646 -160.49646 334.55061 334.55061 773135.81 773135.81 108.35138 108.35138 9000 28.147899 28.147899 -144.39683 -144.39683 333.79948 333.79948 873140.59 873140.59 93.551103 93.551103 Loop time of 9.29198 on 1 procs for 1000 steps with 4000 atoms Performance: 9.298 ns/day, 2.581 hours/ns, 107.620 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5868 | 8.5868 | 8.5868 | 0.0 | 92.41 Neigh | 0.18254 | 0.18254 | 0.18254 | 0.0 | 1.96 Comm | 0.082291 | 0.082291 | 0.082291 | 0.0 | 0.89 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.41584 | 0.41584 | 0.41584 | 0.0 | 4.48 Other | | 0.02449 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4237 ave 4237 max 4237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163818 ave 163818 max 163818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163818 Ave neighs/atom = 40.9545 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155190263316, Press = 110.745686878149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.499 | 5.499 | 5.499 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 28.147899 28.147899 -144.39683 -144.39683 333.79948 333.79948 873140.59 873140.59 93.551103 93.551103 10000 43.163502 43.163502 -128.81383 -128.81383 332.70181 332.70181 984741.68 984741.68 99.767156 99.767156 Loop time of 10.7084 on 1 procs for 1000 steps with 4000 atoms Performance: 8.068 ns/day, 2.975 hours/ns, 93.384 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8633 | 9.8633 | 9.8633 | 0.0 | 92.11 Neigh | 0.29326 | 0.29326 | 0.29326 | 0.0 | 2.74 Comm | 0.096459 | 0.096459 | 0.096459 | 0.0 | 0.90 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.41187 | 0.41187 | 0.41187 | 0.0 | 3.85 Other | | 0.04349 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4053 ave 4053 max 4053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 146540 ave 146540 max 146540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146540 Ave neighs/atom = 36.635 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.046930433238, Press = 106.975236275633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.504 | 5.504 | 5.504 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 43.163502 43.163502 -128.81383 -128.81383 332.70181 332.70181 984741.68 984741.68 99.767156 99.767156 11000 54.283953 54.283953 -115.83689 -115.83689 329.1103 329.1103 1122780.2 1122780.2 85.199167 85.199167 Loop time of 5.95227 on 1 procs for 1000 steps with 4000 atoms Performance: 14.515 ns/day, 1.653 hours/ns, 168.003 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4297 | 5.4297 | 5.4297 | 0.0 | 91.22 Neigh | 0.12436 | 0.12436 | 0.12436 | 0.0 | 2.09 Comm | 0.068115 | 0.068115 | 0.068115 | 0.0 | 1.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30617 | 0.30617 | 0.30617 | 0.0 | 5.14 Other | | 0.02387 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129916 ave 129916 max 129916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129916 Ave neighs/atom = 32.479 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.01731345098, Press = 104.670606793014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.509 | 5.509 | 5.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 54.283953 54.283953 -115.83689 -115.83689 329.1103 329.1103 1122780.2 1122780.2 85.199167 85.199167 12000 67.262654 67.262654 -104.37718 -104.37718 332.04891 332.04891 1287720.9 1287720.9 81.320077 81.320077 Loop time of 5.99852 on 1 procs for 1000 steps with 4000 atoms Performance: 14.404 ns/day, 1.666 hours/ns, 166.708 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3236 | 5.3236 | 5.3236 | 0.0 | 88.75 Neigh | 0.16862 | 0.16862 | 0.16862 | 0.0 | 2.81 Comm | 0.064118 | 0.064118 | 0.064118 | 0.0 | 1.07 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.39334 | 0.39334 | 0.39334 | 0.0 | 6.56 Other | | 0.04881 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114014 ave 114014 max 114014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114014 Ave neighs/atom = 28.5035 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.976803816964, Press = 102.487820005199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.509 | 5.509 | 5.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 67.262654 67.262654 -104.37718 -104.37718 332.04891 332.04891 1287720.9 1287720.9 81.320077 81.320077 13000 78.650022 78.650022 -91.134261 -91.134261 328.45921 328.45921 1477755.9 1477755.9 82.960795 82.960795 Loop time of 4.98596 on 1 procs for 1000 steps with 4000 atoms Performance: 17.329 ns/day, 1.385 hours/ns, 200.563 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5084 | 4.5084 | 4.5084 | 0.0 | 90.42 Neigh | 0.12824 | 0.12824 | 0.12824 | 0.0 | 2.57 Comm | 0.03969 | 0.03969 | 0.03969 | 0.0 | 0.80 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.28593 | 0.28593 | 0.28593 | 0.0 | 5.73 Other | | 0.02366 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100766 ave 100766 max 100766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100766 Ave neighs/atom = 25.1915 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.800428239553, Press = 99.6205382084802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.515 | 5.515 | 5.515 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 78.650022 78.650022 -91.134261 -91.134261 328.45921 328.45921 1477755.9 1477755.9 82.960795 82.960795 14000 89.053976 89.053976 -81.988052 -81.988052 330.8924 330.8924 1704434.5 1704434.5 78.639988 78.639988 Loop time of 4.56442 on 1 procs for 1000 steps with 4000 atoms Performance: 18.929 ns/day, 1.268 hours/ns, 219.086 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0761 | 4.0761 | 4.0761 | 0.0 | 89.30 Neigh | 0.14747 | 0.14747 | 0.14747 | 0.0 | 3.23 Comm | 0.050482 | 0.050482 | 0.050482 | 0.0 | 1.11 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.26644 | 0.26644 | 0.26644 | 0.0 | 5.84 Other | | 0.02387 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3267 ave 3267 max 3267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 88768 ave 88768 max 88768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88768 Ave neighs/atom = 22.192 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.785655258361, Press = 96.7635779334363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.521 | 5.521 | 5.521 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 89.053976 89.053976 -81.988052 -81.988052 330.8924 330.8924 1704434.5 1704434.5 78.639988 78.639988 15000 97.500865 97.500865 -73.173426 -73.173426 330.18099 330.18099 1980895 1980895 64.817405 64.817405 Loop time of 4.79618 on 1 procs for 1000 steps with 4000 atoms Performance: 18.014 ns/day, 1.332 hours/ns, 208.499 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0793 | 4.0793 | 4.0793 | 0.0 | 85.05 Neigh | 0.17516 | 0.17516 | 0.17516 | 0.0 | 3.65 Comm | 0.044934 | 0.044934 | 0.044934 | 0.0 | 0.94 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.47127 | 0.47127 | 0.47127 | 0.0 | 9.83 Other | | 0.02546 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3128 ave 3128 max 3128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77320 ave 77320 max 77320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77320 Ave neighs/atom = 19.33 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.890390947125, Press = 94.1108384680261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.528 | 5.528 | 5.528 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 97.500865 97.500865 -73.173426 -73.173426 330.18099 330.18099 1980895 1980895 64.817405 64.817405 16000 108.9079 108.9079 -64.001722 -64.001722 334.50538 334.50538 2304798.8 2304798.8 60.429215 60.429215 Loop time of 5.10545 on 1 procs for 1000 steps with 4000 atoms Performance: 16.923 ns/day, 1.418 hours/ns, 195.869 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3927 | 4.3927 | 4.3927 | 0.0 | 86.04 Neigh | 0.18725 | 0.18725 | 0.18725 | 0.0 | 3.67 Comm | 0.057709 | 0.057709 | 0.057709 | 0.0 | 1.13 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.39612 | 0.39612 | 0.39612 | 0.0 | 7.76 Other | | 0.07164 | | | 1.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3006 ave 3006 max 3006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67258 ave 67258 max 67258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67258 Ave neighs/atom = 16.8145 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.94048159697, Press = 91.2153311856483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.535 | 5.535 | 5.535 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 108.9079 108.9079 -64.001722 -64.001722 334.50538 334.50538 2304798.8 2304798.8 60.429215 60.429215 17000 116.68249 116.68249 -56.301567 -56.301567 334.6494 334.6494 2690656.8 2690656.8 54.118653 54.118653 Loop time of 3.4804 on 1 procs for 1000 steps with 4000 atoms Performance: 24.825 ns/day, 0.967 hours/ns, 287.323 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9518 | 2.9518 | 2.9518 | 0.0 | 84.81 Neigh | 0.15014 | 0.15014 | 0.15014 | 0.0 | 4.31 Comm | 0.046824 | 0.046824 | 0.046824 | 0.0 | 1.35 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29625 | 0.29625 | 0.29625 | 0.0 | 8.51 Other | | 0.03538 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2844 ave 2844 max 2844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58020 ave 58020 max 58020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58020 Ave neighs/atom = 14.505 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.93491494618, Press = 88.2743397464412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.544 | 5.544 | 5.544 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 116.68249 116.68249 -56.301567 -56.301567 334.6494 334.6494 2690656.8 2690656.8 54.118653 54.118653 18000 122.0597 122.0597 -49.142101 -49.142101 331.20149 331.20149 3145206.9 3145206.9 46.100689 46.100689 Loop time of 3.01894 on 1 procs for 1000 steps with 4000 atoms Performance: 28.619 ns/day, 0.839 hours/ns, 331.242 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5366 | 2.5366 | 2.5366 | 0.0 | 84.02 Neigh | 0.12192 | 0.12192 | 0.12192 | 0.0 | 4.04 Comm | 0.036923 | 0.036923 | 0.036923 | 0.0 | 1.22 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.30041 | 0.30041 | 0.30041 | 0.0 | 9.95 Other | | 0.02301 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2661 ave 2661 max 2661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50032 ave 50032 max 50032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50032 Ave neighs/atom = 12.508 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.003290410969, Press = 85.270329734514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.552 | 5.552 | 5.552 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 122.0597 122.0597 -49.142101 -49.142101 331.20149 331.20149 3145206.9 3145206.9 46.100689 46.100689 19000 128.38824 128.38824 -42.518899 -42.518899 330.63145 330.63145 3682159.9 3682159.9 37.838967 37.838967 Loop time of 3.32634 on 1 procs for 1000 steps with 4000 atoms Performance: 25.974 ns/day, 0.924 hours/ns, 300.631 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7528 | 2.7528 | 2.7528 | 0.0 | 82.76 Neigh | 0.13931 | 0.13931 | 0.13931 | 0.0 | 4.19 Comm | 0.031336 | 0.031336 | 0.031336 | 0.0 | 0.94 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.37945 | 0.37945 | 0.37945 | 0.0 | 11.41 Other | | 0.02344 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2496 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42826 ave 42826 max 42826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42826 Ave neighs/atom = 10.7065 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.036232624258, Press = 82.2660848021899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.571 | 5.571 | 5.571 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 128.38824 128.38824 -42.518899 -42.518899 330.63145 330.63145 3682159.9 3682159.9 37.838967 37.838967 20000 135.40943 135.40943 -35.647977 -35.647977 330.92216 330.92216 4314430.2 4314430.2 35.639554 35.639554 Loop time of 2.50952 on 1 procs for 1000 steps with 4000 atoms Performance: 34.429 ns/day, 0.697 hours/ns, 398.483 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0555 | 2.0555 | 2.0555 | 0.0 | 81.91 Neigh | 0.12621 | 0.12621 | 0.12621 | 0.0 | 5.03 Comm | 0.029548 | 0.029548 | 0.029548 | 0.0 | 1.18 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.27649 | 0.27649 | 0.27649 | 0.0 | 11.02 Other | | 0.02174 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2340 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36912 ave 36912 max 36912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36912 Ave neighs/atom = 9.228 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.073317312248, Press = 79.2957794339154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.582 | 5.582 | 5.582 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 135.40943 135.40943 -35.647977 -35.647977 330.92216 330.92216 4314430.2 4314430.2 35.639554 35.639554 21000 134.41474 134.41474 -31.715166 -31.715166 321.38958 321.38958 5063037.7 5063037.7 29.750017 29.750017 Loop time of 2.38017 on 1 procs for 1000 steps with 4000 atoms Performance: 36.300 ns/day, 0.661 hours/ns, 420.137 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9322 | 1.9322 | 1.9322 | 0.0 | 81.18 Neigh | 0.098799 | 0.098799 | 0.098799 | 0.0 | 4.15 Comm | 0.040689 | 0.040689 | 0.040689 | 0.0 | 1.71 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28736 | 0.28736 | 0.28736 | 0.0 | 12.07 Other | | 0.02111 | | | 0.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31326 ave 31326 max 31326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31326 Ave neighs/atom = 7.8315 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.924056264994, Press = 76.4012230567379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.593 | 5.593 | 5.593 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 134.41474 134.41474 -31.715166 -31.715166 321.38958 321.38958 5063037.7 5063037.7 29.750017 29.750017 22000 143.40686 143.40686 -27.567956 -27.567956 330.76237 330.76237 5952842.5 5952842.5 26.232109 26.232109 Loop time of 2.37376 on 1 procs for 1000 steps with 4000 atoms Performance: 36.398 ns/day, 0.659 hours/ns, 421.272 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8638 | 1.8638 | 1.8638 | 0.0 | 78.52 Neigh | 0.1268 | 0.1268 | 0.1268 | 0.0 | 5.34 Comm | 0.039236 | 0.039236 | 0.039236 | 0.0 | 1.65 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.32323 | 0.32323 | 0.32323 | 0.0 | 13.62 Other | | 0.02062 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2078 ave 2078 max 2078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26828 ave 26828 max 26828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26828 Ave neighs/atom = 6.707 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.845082003158, Press = 73.6168036297535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.618 | 5.618 | 5.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 143.40686 143.40686 -27.567956 -27.567956 330.76237 330.76237 5952842.5 5952842.5 26.232109 26.232109 23000 148.43624 148.43624 -23.359706 -23.359706 332.3509 332.3509 7006383.2 7006383.2 23.413947 23.413947 Loop time of 2.11457 on 1 procs for 1000 steps with 4000 atoms Performance: 40.859 ns/day, 0.587 hours/ns, 472.910 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6078 | 1.6078 | 1.6078 | 0.0 | 76.03 Neigh | 0.10563 | 0.10563 | 0.10563 | 0.0 | 5.00 Comm | 0.025793 | 0.025793 | 0.025793 | 0.0 | 1.22 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.34133 | 0.34133 | 0.34133 | 0.0 | 16.14 Other | | 0.03398 | | | 1.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1968 ave 1968 max 1968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23044 ave 23044 max 23044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23044 Ave neighs/atom = 5.761 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.868432165195, Press = 70.9279415066242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.632 | 5.632 | 5.632 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 148.43624 148.43624 -23.359706 -23.359706 332.3509 332.3509 7006383.2 7006383.2 23.413947 23.413947 24000 152.65562 152.65562 -20.491317 -20.491317 334.96448 334.96448 8254189.4 8254189.4 20.10113 20.10113 Loop time of 1.83601 on 1 procs for 1000 steps with 4000 atoms Performance: 47.058 ns/day, 0.510 hours/ns, 544.658 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3982 | 1.3982 | 1.3982 | 0.0 | 76.15 Neigh | 0.097663 | 0.097663 | 0.097663 | 0.0 | 5.32 Comm | 0.024764 | 0.024764 | 0.024764 | 0.0 | 1.35 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.28183 | 0.28183 | 0.28183 | 0.0 | 15.35 Other | | 0.03355 | | | 1.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1857 ave 1857 max 1857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 4.8715 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.927418312288, Press = 68.3455368946342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.662 | 5.662 | 5.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 152.65562 152.65562 -20.491317 -20.491317 334.96448 334.96448 8254189.4 8254189.4 20.10113 20.10113 25000 156.29348 156.29348 -17.872947 -17.872947 336.93676 336.93676 9731287.1 9731287.1 17.235266 17.235266 Loop time of 1.6742 on 1 procs for 1000 steps with 4000 atoms Performance: 51.607 ns/day, 0.465 hours/ns, 597.299 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2462 | 1.2462 | 1.2462 | 0.0 | 74.44 Neigh | 0.08602 | 0.08602 | 0.08602 | 0.0 | 5.14 Comm | 0.023772 | 0.023772 | 0.023772 | 0.0 | 1.42 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.29774 | 0.29774 | 0.29774 | 0.0 | 17.78 Other | | 0.02038 | | | 1.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16490 ave 16490 max 16490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16490 Ave neighs/atom = 4.1225 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.93596130621, Press = 65.8709349147722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.695 | 5.695 | 5.695 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 156.29348 156.29348 -17.872947 -17.872947 336.93676 336.93676 9731287.1 9731287.1 17.235266 17.235266 26000 159.81163 159.81163 -15.033479 -15.033479 338.24971 338.24971 11463542 11463542 14.892426 14.892426 Loop time of 1.59416 on 1 procs for 1000 steps with 4000 atoms Performance: 54.198 ns/day, 0.443 hours/ns, 627.288 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1211 | 1.1211 | 1.1211 | 0.0 | 70.33 Neigh | 0.081827 | 0.081827 | 0.081827 | 0.0 | 5.13 Comm | 0.044818 | 0.044818 | 0.044818 | 0.0 | 2.81 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.3249 | 0.3249 | 0.3249 | 0.0 | 20.38 Other | | 0.02145 | | | 1.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1614 ave 1614 max 1614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13994 Ave neighs/atom = 3.4985 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.93901319794, Press = 63.4994327128029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.731 | 5.731 | 5.731 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 159.81163 159.81163 -15.033479 -15.033479 338.24971 338.24971 11463542 11463542 14.892426 14.892426 27000 157.0324 157.0324 -12.829806 -12.829806 328.60996 328.60996 13524554 13524554 12.413776 12.413776 Loop time of 1.64884 on 1 procs for 1000 steps with 4000 atoms Performance: 52.401 ns/day, 0.458 hours/ns, 606.488 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1275 | 1.1275 | 1.1275 | 0.0 | 68.38 Neigh | 0.093804 | 0.093804 | 0.093804 | 0.0 | 5.69 Comm | 0.050462 | 0.050462 | 0.050462 | 0.0 | 3.06 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.34382 | 0.34382 | 0.34382 | 0.0 | 20.85 Other | | 0.03314 | | | 2.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1523 ave 1523 max 1523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11928 ave 11928 max 11928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11928 Ave neighs/atom = 2.982 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.943788585377, Press = 61.2467266057499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.772 | 5.772 | 5.772 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 157.0324 157.0324 -12.829806 -12.829806 328.60996 328.60996 13524554 13524554 12.413776 12.413776 28000 160.21854 160.21854 -10.89369 -10.89369 331.02821 331.02821 15961003 15961003 10.8456 10.8456 Loop time of 1.80027 on 1 procs for 1000 steps with 4000 atoms Performance: 47.993 ns/day, 0.500 hours/ns, 555.471 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2744 | 1.2744 | 1.2744 | 0.0 | 70.79 Neigh | 0.08179 | 0.08179 | 0.08179 | 0.0 | 4.54 Comm | 0.020974 | 0.020974 | 0.020974 | 0.0 | 1.17 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.40341 | 0.40341 | 0.40341 | 0.0 | 22.41 Other | | 0.0196 | | | 1.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1456 ave 1456 max 1456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10242 ave 10242 max 10242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10242 Ave neighs/atom = 2.5605 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.910479954585, Press = 59.1054353059715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.816 | 5.816 | 5.816 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 160.21854 160.21854 -10.89369 -10.89369 331.02821 331.02821 15961003 15961003 10.8456 10.8456 29000 163.10951 163.10951 -9.555588 -9.555588 334.03234 334.03234 18820556 18820556 9.274688 9.274688 Loop time of 1.48086 on 1 procs for 1000 steps with 4000 atoms Performance: 58.345 ns/day, 0.411 hours/ns, 675.285 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0192 | 1.0192 | 1.0192 | 0.0 | 68.82 Neigh | 0.094871 | 0.094871 | 0.094871 | 0.0 | 6.41 Comm | 0.019644 | 0.019644 | 0.019644 | 0.0 | 1.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3224 | 0.3224 | 0.3224 | 0.0 | 21.77 Other | | 0.02473 | | | 1.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1381 ave 1381 max 1381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8654 ave 8654 max 8654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8654 Ave neighs/atom = 2.1635 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.889868501028, Press = 57.0672629954326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.865 | 5.865 | 5.865 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 163.10951 163.10951 -9.555588 -9.555588 334.03234 334.03234 18820556 18820556 9.274688 9.274688 30000 164.65092 164.65092 -8.3651882 -8.3651882 334.7114 334.7114 22215897 22215897 7.8796872 7.8796872 Loop time of 2.4288 on 1 procs for 1000 steps with 4000 atoms Performance: 35.573 ns/day, 0.675 hours/ns, 411.726 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5144 | 1.5144 | 1.5144 | 0.0 | 62.35 Neigh | 0.12902 | 0.12902 | 0.12902 | 0.0 | 5.31 Comm | 0.033281 | 0.033281 | 0.033281 | 0.0 | 1.37 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.70951 | 0.70951 | 0.70951 | 0.0 | 29.21 Other | | 0.04258 | | | 1.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1299 ave 1299 max 1299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7444 Ave neighs/atom = 1.861 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.879491230206, Press = 55.1364703382893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.917 | 5.917 | 5.917 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 164.65092 164.65092 -8.3651882 -8.3651882 334.7114 334.7114 22215897 22215897 7.8796872 7.8796872 31000 166.26957 166.26957 -6.8982114 -6.8982114 335.00482 335.00482 26205926 26205926 6.9046126 6.9046126 Loop time of 2.48109 on 1 procs for 1000 steps with 4000 atoms Performance: 34.823 ns/day, 0.689 hours/ns, 403.049 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6724 | 1.6724 | 1.6724 | 0.0 | 67.41 Neigh | 0.13242 | 0.13242 | 0.13242 | 0.0 | 5.34 Comm | 0.039921 | 0.039921 | 0.039921 | 0.0 | 1.61 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.61679 | 0.61679 | 0.61679 | 0.0 | 24.86 Other | | 0.01952 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1235 ave 1235 max 1235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6482 ave 6482 max 6482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6482 Ave neighs/atom = 1.6205 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.877730320543, Press = 53.3037126211203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.005 | 6.005 | 6.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 166.26957 166.26957 -6.8982114 -6.8982114 335.00482 335.00482 26205926 26205926 6.9046126 6.9046126 32000 167.89301 167.89301 -5.9334298 -5.9334298 336.27904 336.27904 30929635 30929635 5.7990829 5.7990829 Loop time of 2.57684 on 1 procs for 1000 steps with 4000 atoms Performance: 33.529 ns/day, 0.716 hours/ns, 388.072 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5465 | 1.5465 | 1.5465 | 0.0 | 60.01 Neigh | 0.16953 | 0.16953 | 0.16953 | 0.0 | 6.58 Comm | 0.036014 | 0.036014 | 0.036014 | 0.0 | 1.40 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.76028 | 0.76028 | 0.76028 | 0.0 | 29.50 Other | | 0.06447 | | | 2.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1141 ave 1141 max 1141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5514 ave 5514 max 5514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5514 Ave neighs/atom = 1.3785 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.912602260127, Press = 51.5680102679179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.103 | 6.103 | 6.103 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 167.89301 167.89301 -5.9334298 -5.9334298 336.27904 336.27904 30929635 30929635 5.7990829 5.7990829 33000 162.53582 162.53582 -5.142909 -5.142909 324.38587 324.38587 36466267 36466267 4.7774515 4.7774515 Loop time of 2.20789 on 1 procs for 1000 steps with 4000 atoms Performance: 39.132 ns/day, 0.613 hours/ns, 452.921 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3451 | 1.3451 | 1.3451 | 0.0 | 60.92 Neigh | 0.12888 | 0.12888 | 0.12888 | 0.0 | 5.84 Comm | 0.057031 | 0.057031 | 0.057031 | 0.0 | 2.58 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.54746 | 0.54746 | 0.54746 | 0.0 | 24.80 Other | | 0.1294 | | | 5.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1057 ave 1057 max 1057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4770 ave 4770 max 4770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4770 Ave neighs/atom = 1.1925 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.888909194568, Press = 49.9208682300119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.175 | 6.175 | 6.175 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 162.53582 162.53582 -5.142909 -5.142909 324.38587 324.38587 36466267 36466267 4.7774515 4.7774515 34000 168.6384 168.6384 -4.4530066 -4.4530066 334.85707 334.85707 43014739 43014739 4.2357044 4.2357044 Loop time of 1.02896 on 1 procs for 1000 steps with 4000 atoms Performance: 83.968 ns/day, 0.286 hours/ns, 971.856 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62475 | 0.62475 | 0.62475 | 0.0 | 60.72 Neigh | 0.073119 | 0.073119 | 0.073119 | 0.0 | 7.11 Comm | 0.016647 | 0.016647 | 0.016647 | 0.0 | 1.62 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29636 | 0.29636 | 0.29636 | 0.0 | 28.80 Other | | 0.01805 | | | 1.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 998 ave 998 max 998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3992 ave 3992 max 3992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3992 Ave neighs/atom = 0.998 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.887994863223, Press = 48.3614532770283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.292 | 6.292 | 6.292 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 168.6384 168.6384 -4.4530066 -4.4530066 334.85707 334.85707 43014739 43014739 4.2357044 4.2357044 35000 169.08609 169.08609 -4.0249163 -4.0249163 334.89497 334.89497 50705807 50705807 3.5364631 3.5364631 Loop time of 1.28195 on 1 procs for 1000 steps with 4000 atoms Performance: 67.397 ns/day, 0.356 hours/ns, 780.063 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79759 | 0.79759 | 0.79759 | 0.0 | 62.22 Neigh | 0.13967 | 0.13967 | 0.13967 | 0.0 | 10.90 Comm | 0.016093 | 0.016093 | 0.016093 | 0.0 | 1.26 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.31103 | 0.31103 | 0.31103 | 0.0 | 24.26 Other | | 0.01751 | | | 1.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 959 ave 959 max 959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3444 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3444 Ave neighs/atom = 0.861 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.884349690844, Press = 46.8825137055978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.422 | 6.422 | 6.422 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 169.08609 169.08609 -4.0249163 -4.0249163 334.89497 334.89497 50705807 50705807 3.5364631 3.5364631 36000 170.80146 170.80146 -3.4645327 -3.4645327 337.12939 337.12939 59787926 59787926 3.0746169 3.0746169 Loop time of 1.0549 on 1 procs for 1000 steps with 4000 atoms Performance: 81.904 ns/day, 0.293 hours/ns, 947.961 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62548 | 0.62548 | 0.62548 | 0.0 | 59.29 Neigh | 0.092963 | 0.092963 | 0.092963 | 0.0 | 8.81 Comm | 0.016912 | 0.016912 | 0.016912 | 0.0 | 1.60 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30118 | 0.30118 | 0.30118 | 0.0 | 28.55 Other | | 0.01832 | | | 1.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 888 ave 888 max 888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2868 ave 2868 max 2868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2868 Ave neighs/atom = 0.717 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.896969376783, Press = 45.480820802124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.616 | 6.616 | 6.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 170.80146 170.80146 -3.4645327 -3.4645327 337.12939 337.12939 59787926 59787926 3.0746169 3.0746169 37000 169.52656 169.52656 -2.7574441 -2.7574441 333.29508 333.29508 70478732 70478732 2.5764786 2.5764786 Loop time of 1.07586 on 1 procs for 1000 steps with 4000 atoms Performance: 80.308 ns/day, 0.299 hours/ns, 929.485 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59397 | 0.59397 | 0.59397 | 0.0 | 55.21 Neigh | 0.128 | 0.128 | 0.128 | 0.0 | 11.90 Comm | 0.028549 | 0.028549 | 0.028549 | 0.0 | 2.65 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.30794 | 0.30794 | 0.30794 | 0.0 | 28.62 Other | | 0.01736 | | | 1.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 833 ave 833 max 833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2464 ave 2464 max 2464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2464 Ave neighs/atom = 0.616 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.892263124125, Press = 44.151067600336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.777 | 6.777 | 6.777 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 169.52656 169.52656 -2.7574441 -2.7574441 333.29508 333.29508 70478732 70478732 2.5764786 2.5764786 38000 168.78245 168.78245 -2.4314399 -2.4314399 331.22487 331.22487 82934772 82934772 2.1731582 2.1731582 Loop time of 1.26096 on 1 procs for 1000 steps with 4000 atoms Performance: 68.519 ns/day, 0.350 hours/ns, 793.044 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76523 | 0.76523 | 0.76523 | 0.0 | 60.69 Neigh | 0.11242 | 0.11242 | 0.11242 | 0.0 | 8.92 Comm | 0.045689 | 0.045689 | 0.045689 | 0.0 | 3.62 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.31966 | 0.31966 | 0.31966 | 0.0 | 25.35 Other | | 0.01793 | | | 1.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 789 ave 789 max 789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2062 ave 2062 max 2062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2062 Ave neighs/atom = 0.5155 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.842724373444, Press = 42.8881693356311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.014 | 7.014 | 7.014 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 168.78245 168.78245 -2.4314399 -2.4314399 331.22487 331.22487 82934772 82934772 2.1731582 2.1731582 39000 170.11953 170.11953 -2.0133756 -2.0133756 333.00277 333.00277 97657960 97657960 1.8747875 1.8747875 Loop time of 0.991285 on 1 procs for 1000 steps with 4000 atoms Performance: 87.160 ns/day, 0.275 hours/ns, 1008.792 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49136 | 0.49136 | 0.49136 | 0.0 | 49.57 Neigh | 0.12455 | 0.12455 | 0.12455 | 0.0 | 12.56 Comm | 0.016371 | 0.016371 | 0.016371 | 0.0 | 1.65 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.34092 | 0.34092 | 0.34092 | 0.0 | 34.39 Other | | 0.01805 | | | 1.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 748 ave 748 max 748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1726 ave 1726 max 1726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1726 Ave neighs/atom = 0.4315 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.838788957914, Press = 41.6896415780362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.21 | 7.21 | 7.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 170.11953 170.11953 -2.0133756 -2.0133756 333.00277 333.00277 97657960 97657960 1.8747875 1.8747875 40000 171.39287 171.39287 -1.6413449 -1.6413449 334.74642 334.74642 1.1499246e+08 1.1499246e+08 1.5902085 1.5902085 Loop time of 1.18443 on 1 procs for 1000 steps with 4000 atoms Performance: 72.946 ns/day, 0.329 hours/ns, 844.287 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58122 | 0.58122 | 0.58122 | 0.0 | 49.07 Neigh | 0.19288 | 0.19288 | 0.19288 | 0.0 | 16.28 Comm | 0.014109 | 0.014109 | 0.014109 | 0.0 | 1.19 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.37876 | 0.37876 | 0.37876 | 0.0 | 31.98 Other | | 0.01743 | | | 1.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1496 ave 1496 max 1496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1496 Ave neighs/atom = 0.374 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.84485466173, Press = 40.5509509463869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.572 | 7.572 | 7.572 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 171.39287 171.39287 -1.6413449 -1.6413449 334.74642 334.74642 1.1499246e+08 1.1499246e+08 1.5902085 1.5902085 41000 172.34182 172.34182 -1.4051008 -1.4051008 336.12521 336.12521 1.3533616e+08 1.3533616e+08 1.3549581 1.3549581 Loop time of 1.08174 on 1 procs for 1000 steps with 4000 atoms Performance: 79.872 ns/day, 0.300 hours/ns, 924.439 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54677 | 0.54677 | 0.54677 | 0.0 | 50.55 Neigh | 0.12633 | 0.12633 | 0.12633 | 0.0 | 11.68 Comm | 0.013618 | 0.013618 | 0.013618 | 0.0 | 1.26 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.36327 | 0.36327 | 0.36327 | 0.0 | 33.58 Other | | 0.03172 | | | 2.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 674 ave 674 max 674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1252 ave 1252 max 1252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1252 Ave neighs/atom = 0.313 Neighbor list builds = 47 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.85755404313, Press = 39.4681567319146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.895 | 7.895 | 7.895 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 172.34182 172.34182 -1.4051008 -1.4051008 336.12521 336.12521 1.3533616e+08 1.3533616e+08 1.3549581 1.3549581 42000 170.9946 170.9946 -1.3674768 -1.3674768 333.44613 333.44613 1.5930552e+08 1.5930552e+08 1.1479751 1.1479751 Loop time of 1.05181 on 1 procs for 1000 steps with 4000 atoms Performance: 82.144 ns/day, 0.292 hours/ns, 950.739 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52093 | 0.52093 | 0.52093 | 0.0 | 49.53 Neigh | 0.17639 | 0.17639 | 0.17639 | 0.0 | 16.77 Comm | 0.013841 | 0.013841 | 0.013841 | 0.0 | 1.32 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.3116 | 0.3116 | 0.3116 | 0.0 | 29.63 Other | | 0.029 | | | 2.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 646 ave 646 max 646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1088 ave 1088 max 1088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1088 Ave neighs/atom = 0.272 Neighbor list builds = 50 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.887900473413, Press = 38.4379984355248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.249 | 8.249 | 8.249 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 170.9946 170.9946 -1.3674768 -1.3674768 333.44613 333.44613 1.5930552e+08 1.5930552e+08 1.1479751 1.1479751 43000 167.98178 167.98178 -1.2582137 -1.2582137 327.40624 327.40624 1.8731622e+08 1.8731622e+08 0.95534467 0.95534467 Loop time of 0.950256 on 1 procs for 1000 steps with 4000 atoms Performance: 90.923 ns/day, 0.264 hours/ns, 1052.348 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45846 | 0.45846 | 0.45846 | 0.0 | 48.25 Neigh | 0.17545 | 0.17545 | 0.17545 | 0.0 | 18.46 Comm | 0.026754 | 0.026754 | 0.026754 | 0.0 | 2.82 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27356 | 0.27356 | 0.27356 | 0.0 | 28.79 Other | | 0.01599 | | | 1.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 610 ave 610 max 610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 952 ave 952 max 952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 952 Ave neighs/atom = 0.238 Neighbor list builds = 52 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.876432210626, Press = 37.456841439642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.739 | 8.739 | 8.739 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 167.98178 167.98178 -1.2582137 -1.2582137 327.40624 327.40624 1.8731622e+08 1.8731622e+08 0.95534467 0.95534467 44000 170.95644 170.95644 -1.1382169 -1.1382169 332.92878 332.92878 2.2019027e+08 2.2019027e+08 0.82766654 0.82766654 Loop time of 0.957191 on 1 procs for 1000 steps with 4000 atoms Performance: 90.264 ns/day, 0.266 hours/ns, 1044.724 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38903 | 0.38903 | 0.38903 | 0.0 | 40.64 Neigh | 0.22137 | 0.22137 | 0.22137 | 0.0 | 23.13 Comm | 0.013483 | 0.013483 | 0.013483 | 0.0 | 1.41 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.30398 | 0.30398 | 0.30398 | 0.0 | 31.76 Other | | 0.02924 | | | 3.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 561 ave 561 max 561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 834 Ave neighs/atom = 0.2085 Neighbor list builds = 55 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.865673117163, Press = 36.5218938393556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.283 | 9.283 | 9.283 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 170.95644 170.95644 -1.1382169 -1.1382169 332.92878 332.92878 2.2019027e+08 2.2019027e+08 0.82766654 0.82766654 45000 172.25459 172.25459 -0.93625374 -0.93625374 335.04942 335.04942 2.5884293e+08 2.5884293e+08 0.70965446 0.70965446 Loop time of 0.937987 on 1 procs for 1000 steps with 4000 atoms Performance: 92.112 ns/day, 0.261 hours/ns, 1066.113 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42561 | 0.42561 | 0.42561 | 0.0 | 45.38 Neigh | 0.20225 | 0.20225 | 0.20225 | 0.0 | 21.56 Comm | 0.013433 | 0.013433 | 0.013433 | 0.0 | 1.43 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.28099 | 0.28099 | 0.28099 | 0.0 | 29.96 Other | | 0.01565 | | | 1.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 728 ave 728 max 728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728 Ave neighs/atom = 0.182 Neighbor list builds = 57 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 258842929.45445 A^3 has become larger than 234283138.936338 A^3. Aborting calculation. Total wall time: 0:03:35