# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.229680836200714*${_u_distance} variable latticeconst_converted equal 4.229680836200714*1 lattice fcc ${latticeconst_converted} lattice fcc 4.22968083620071 Lattice spacing in x,y,z = 4.22968 4.22968 4.22968 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.2968 42.2968 42.2968) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00099206 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 kim_interactions Ne #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Ne__MO_160637895352_004 pair_coeff * * Ne #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 20.1797 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 75669.8359948081 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 75669.8359948081/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 75669.8359948081/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 75669.8359948081/(1*1*${_u_distance}) variable V0_metal equal 75669.8359948081/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 75669.8359948081*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 75669.8359948081 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 12.9 ghost atom cutoff = 12.9 binsize = 6.45, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 38.030312 38.030312 -103.16402 -103.16402 273.15 273.15 75669.836 75669.836 1993.029 1993.029 1000 116.55961 116.55961 -25.546753 -25.546753 274.91439 274.91439 111840.55 111840.55 3962.501 3962.501 Loop time of 53.1329 on 1 procs for 1000 steps with 4000 atoms Performance: 1.626 ns/day, 14.759 hours/ns, 18.821 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.372 | 51.372 | 51.372 | 0.0 | 96.69 Neigh | 1.3054 | 1.3054 | 1.3054 | 0.0 | 2.46 Comm | 0.14433 | 0.14433 | 0.14433 | 0.0 | 0.27 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.28338 | 0.28338 | 0.28338 | 0.0 | 0.53 Other | | 0.02755 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10625 ave 10625 max 10625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.29616e+06 ave 1.29616e+06 max 1.29616e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1296158 Ave neighs/atom = 324.039 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 116.55961 116.55961 -25.546753 -25.546753 274.91439 274.91439 111840.55 111840.55 3962.501 3962.501 2000 118.97906 118.97906 -22.190959 -22.190959 273.10297 273.10297 152211.91 152211.91 2044.7214 2044.7214 Loop time of 41.5139 on 1 procs for 1000 steps with 4000 atoms Performance: 2.081 ns/day, 11.532 hours/ns, 24.088 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.803 | 39.803 | 39.803 | 0.0 | 95.88 Neigh | 1.206 | 1.206 | 1.206 | 0.0 | 2.91 Comm | 0.12675 | 0.12675 | 0.12675 | 0.0 | 0.31 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.31179 | 0.31179 | 0.31179 | 0.0 | 0.75 Other | | 0.06631 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9197 ave 9197 max 9197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 949204 ave 949204 max 949204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 949204 Ave neighs/atom = 237.301 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 118.97906 118.97906 -22.190959 -22.190959 273.10297 273.10297 152211.91 152211.91 2044.7214 2044.7214 3000 122.07581 122.07581 -19.647393 -19.647393 274.17314 274.17314 195329.13 195329.13 1269.9906 1269.9906 Loop time of 36.5502 on 1 procs for 1000 steps with 4000 atoms Performance: 2.364 ns/day, 10.153 hours/ns, 27.360 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.927 | 34.927 | 34.927 | 0.0 | 95.56 Neigh | 1.0847 | 1.0847 | 1.0847 | 0.0 | 2.97 Comm | 0.13683 | 0.13683 | 0.13683 | 0.0 | 0.37 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.37676 | 0.37676 | 0.37676 | 0.0 | 1.03 Other | | 0.02462 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8100 ave 8100 max 8100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735494 ave 735494 max 735494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735494 Ave neighs/atom = 183.874 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 122.07581 122.07581 -19.647393 -19.647393 274.17314 274.17314 195329.13 195329.13 1269.9906 1269.9906 4000 125.01504 125.01504 -15.971436 -15.971436 272.74789 272.74789 244229.39 244229.39 900.39317 900.39317 Loop time of 25.2432 on 1 procs for 1000 steps with 4000 atoms Performance: 3.423 ns/day, 7.012 hours/ns, 39.615 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.034 | 24.034 | 24.034 | 0.0 | 95.21 Neigh | 0.80257 | 0.80257 | 0.80257 | 0.0 | 3.18 Comm | 0.097211 | 0.097211 | 0.097211 | 0.0 | 0.39 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.28608 | 0.28608 | 0.28608 | 0.0 | 1.13 Other | | 0.02359 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7289 ave 7289 max 7289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590118 ave 590118 max 590118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590118 Ave neighs/atom = 147.53 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 125.01504 125.01504 -15.971436 -15.971436 272.74789 272.74789 244229.39 244229.39 900.39317 900.39317 5000 127.46919 127.46919 -13.839661 -13.839661 273.37156 273.37156 300240.19 300240.19 659.76096 659.76096 Loop time of 24.8457 on 1 procs for 1000 steps with 4000 atoms Performance: 3.477 ns/day, 6.902 hours/ns, 40.248 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.437 | 23.437 | 23.437 | 0.0 | 94.33 Neigh | 0.87542 | 0.87542 | 0.87542 | 0.0 | 3.52 Comm | 0.13454 | 0.13454 | 0.13454 | 0.0 | 0.54 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.36369 | 0.36369 | 0.36369 | 0.0 | 1.46 Other | | 0.03482 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6678 ave 6678 max 6678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 479452 ave 479452 max 479452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479452 Ave neighs/atom = 119.863 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.811804377403, Press = 677.856542962451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 127.46919 127.46919 -13.839661 -13.839661 273.37156 273.37156 300240.19 300240.19 659.76096 659.76096 6000 128.32532 128.32532 -11.694867 -11.694867 270.87855 270.87855 365020.49 365020.49 495.58412 495.58412 Loop time of 17.2725 on 1 procs for 1000 steps with 4000 atoms Performance: 5.002 ns/day, 4.798 hours/ns, 57.896 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.336 | 16.336 | 16.336 | 0.0 | 94.58 Neigh | 0.53001 | 0.53001 | 0.53001 | 0.0 | 3.07 Comm | 0.083453 | 0.083453 | 0.083453 | 0.0 | 0.48 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.30041 | 0.30041 | 0.30041 | 0.0 | 1.74 Other | | 0.02293 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 393288 ave 393288 max 393288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 393288 Ave neighs/atom = 98.322 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.285515960914, Press = 593.362005635587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 128.32532 128.32532 -11.694867 -11.694867 270.87855 270.87855 365020.49 365020.49 495.58412 495.58412 7000 130.56295 130.56295 -9.543837 -9.543837 271.04608 271.04608 440575.8 440575.8 405.09976 405.09976 Loop time of 11.8159 on 1 procs for 1000 steps with 4000 atoms Performance: 7.312 ns/day, 3.282 hours/ns, 84.632 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.047 | 11.047 | 11.047 | 0.0 | 93.49 Neigh | 0.41092 | 0.41092 | 0.41092 | 0.0 | 3.48 Comm | 0.070041 | 0.070041 | 0.070041 | 0.0 | 0.59 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.26542 | 0.26542 | 0.26542 | 0.0 | 2.25 Other | | 0.02263 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5635 ave 5635 max 5635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325656 ave 325656 max 325656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325656 Ave neighs/atom = 81.414 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.909403936024, Press = 529.091738921977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 130.56295 130.56295 -9.543837 -9.543837 271.04608 271.04608 440575.8 440575.8 405.09976 405.09976 8000 133.62641 133.62641 -8.0597751 -8.0597751 274.10153 274.10153 529071.04 529071.04 327.41372 327.41372 Loop time of 13.0916 on 1 procs for 1000 steps with 4000 atoms Performance: 6.600 ns/day, 3.637 hours/ns, 76.385 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.149 | 12.149 | 12.149 | 0.0 | 92.80 Neigh | 0.49987 | 0.49987 | 0.49987 | 0.0 | 3.82 Comm | 0.058804 | 0.058804 | 0.058804 | 0.0 | 0.45 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.36116 | 0.36116 | 0.36116 | 0.0 | 2.76 Other | | 0.02303 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5179 ave 5179 max 5179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270716 ave 270716 max 270716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270716 Ave neighs/atom = 67.679 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.005905669915, Press = 476.76517768297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 133.62641 133.62641 -8.0597751 -8.0597751 274.10153 274.10153 529071.04 529071.04 327.41372 327.41372 9000 133.58133 133.58133 -6.5483768 -6.5483768 271.09043 271.09043 633140.07 633140.07 266.41463 266.41463 Loop time of 9.3599 on 1 procs for 1000 steps with 4000 atoms Performance: 9.231 ns/day, 2.600 hours/ns, 106.839 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6678 | 8.6678 | 8.6678 | 0.0 | 92.61 Neigh | 0.36169 | 0.36169 | 0.36169 | 0.0 | 3.86 Comm | 0.04941 | 0.04941 | 0.04941 | 0.0 | 0.53 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.25907 | 0.25907 | 0.25907 | 0.0 | 2.77 Other | | 0.02186 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4779 ave 4779 max 4779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227202 ave 227202 max 227202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227202 Ave neighs/atom = 56.8005 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.330423744706, Press = 433.258478051475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.14 | 13.14 | 13.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 133.58133 133.58133 -6.5483768 -6.5483768 271.09043 271.09043 633140.07 633140.07 266.41463 266.41463 10000 129.84979 129.84979 -5.5707425 -5.5707425 261.9802 261.9802 753866.86 753866.86 210.70042 210.70042 Loop time of 9.09282 on 1 procs for 1000 steps with 4000 atoms Performance: 9.502 ns/day, 2.526 hours/ns, 109.977 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3178 | 8.3178 | 8.3178 | 0.0 | 91.48 Neigh | 0.40072 | 0.40072 | 0.40072 | 0.0 | 4.41 Comm | 0.046726 | 0.046726 | 0.046726 | 0.0 | 0.51 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.29281 | 0.29281 | 0.29281 | 0.0 | 3.22 Other | | 0.03467 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4387 ave 4387 max 4387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190072 ave 190072 max 190072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190072 Ave neighs/atom = 47.518 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.990471128255, Press = 395.388677470806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.14 | 13.14 | 13.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 129.84979 129.84979 -5.5707425 -5.5707425 261.9802 261.9802 753866.86 753866.86 210.70042 210.70042 11000 130.31975 130.31975 -4.8078478 -4.8078478 261.41349 261.41349 895076.4 895076.4 175.12896 175.12896 Loop time of 10.7742 on 1 procs for 1000 steps with 4000 atoms Performance: 8.019 ns/day, 2.993 hours/ns, 92.814 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7217 | 9.7217 | 9.7217 | 0.0 | 90.23 Neigh | 0.4702 | 0.4702 | 0.4702 | 0.0 | 4.36 Comm | 0.10982 | 0.10982 | 0.10982 | 0.0 | 1.02 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.42453 | 0.42453 | 0.42453 | 0.0 | 3.94 Other | | 0.04788 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4047 ave 4047 max 4047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 160034 ave 160034 max 160034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160034 Ave neighs/atom = 40.0085 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.68293224509, Press = 363.011377208136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.14 | 13.14 | 13.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 130.31975 130.31975 -4.8078478 -4.8078478 261.41349 261.41349 895076.4 895076.4 175.12896 175.12896 12000 134.68934 134.68934 -4.0154835 -4.0154835 268.33389 268.33389 1061405.6 1061405.6 147.96702 147.96702 Loop time of 6.16102 on 1 procs for 1000 steps with 4000 atoms Performance: 14.024 ns/day, 1.711 hours/ns, 162.311 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5446 | 5.5446 | 5.5446 | 0.0 | 89.99 Neigh | 0.28108 | 0.28108 | 0.28108 | 0.0 | 4.56 Comm | 0.045058 | 0.045058 | 0.045058 | 0.0 | 0.73 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25582 | 0.25582 | 0.25582 | 0.0 | 4.15 Other | | 0.03445 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135214 ave 135214 max 135214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135214 Ave neighs/atom = 33.8035 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.593428335165, Press = 335.20665895302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.15 | 13.15 | 13.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 134.68934 134.68934 -4.0154835 -4.0154835 268.33389 268.33389 1061405.6 1061405.6 147.96702 147.96702 13000 138.17984 138.17984 -3.743384 -3.743384 274.5601 274.5601 1255854 1255854 125.03657 125.03657 Loop time of 5.88 on 1 procs for 1000 steps with 4000 atoms Performance: 14.694 ns/day, 1.633 hours/ns, 170.068 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1383 | 5.1383 | 5.1383 | 0.0 | 87.39 Neigh | 0.30723 | 0.30723 | 0.30723 | 0.0 | 5.23 Comm | 0.069272 | 0.069272 | 0.069272 | 0.0 | 1.18 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.33205 | 0.33205 | 0.33205 | 0.0 | 5.65 Other | | 0.03308 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3539 ave 3539 max 3539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113872 ave 113872 max 113872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113872 Ave neighs/atom = 28.468 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.410362133681, Press = 310.826951718758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.15 | 13.15 | 13.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 138.17984 138.17984 -3.743384 -3.743384 274.5601 274.5601 1255854 1255854 125.03657 125.03657 14000 138.28049 138.28049 -3.1851533 -3.1851533 273.67488 273.67488 1485404.3 1485404.3 104.7965 104.7965 Loop time of 4.7816 on 1 procs for 1000 steps with 4000 atoms Performance: 18.069 ns/day, 1.328 hours/ns, 209.135 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1131 | 4.1131 | 4.1131 | 0.0 | 86.02 Neigh | 0.26291 | 0.26291 | 0.26291 | 0.0 | 5.50 Comm | 0.064746 | 0.064746 | 0.064746 | 0.0 | 1.35 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.30837 | 0.30837 | 0.30837 | 0.0 | 6.45 Other | | 0.03248 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3364 ave 3364 max 3364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96518 ave 96518 max 96518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96518 Ave neighs/atom = 24.1295 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.465492056388, Press = 289.439807051075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.16 | 13.16 | 13.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 138.28049 138.28049 -3.1851533 -3.1851533 273.67488 273.67488 1485404.3 1485404.3 104.7965 104.7965 15000 140.38386 140.38386 -2.4415205 -2.4415205 276.30538 276.30538 1753472 1753472 90.007389 90.007389 Loop time of 3.84379 on 1 procs for 1000 steps with 4000 atoms Performance: 22.478 ns/day, 1.068 hours/ns, 260.160 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2773 | 3.2773 | 3.2773 | 0.0 | 85.26 Neigh | 0.24621 | 0.24621 | 0.24621 | 0.0 | 6.41 Comm | 0.036618 | 0.036618 | 0.036618 | 0.0 | 0.95 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24138 | 0.24138 | 0.24138 | 0.0 | 6.28 Other | | 0.04227 | | | 1.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3121 ave 3121 max 3121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81706 ave 81706 max 81706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81706 Ave neighs/atom = 20.4265 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.492523078475, Press = 270.396957398822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.16 | 13.16 | 13.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 140.38386 140.38386 -2.4415205 -2.4415205 276.30538 276.30538 1753472 1753472 90.007389 90.007389 16000 141.63727 141.63727 -1.8786615 -1.8786615 277.6413 277.6413 2067987.9 2067987.9 76.888068 76.888068 Loop time of 4.40286 on 1 procs for 1000 steps with 4000 atoms Performance: 19.624 ns/day, 1.223 hours/ns, 227.125 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7218 | 3.7218 | 3.7218 | 0.0 | 84.53 Neigh | 0.26303 | 0.26303 | 0.26303 | 0.0 | 5.97 Comm | 0.059278 | 0.059278 | 0.059278 | 0.0 | 1.35 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.33888 | 0.33888 | 0.33888 | 0.0 | 7.70 Other | | 0.01984 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2925 ave 2925 max 2925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69696 ave 69696 max 69696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69696 Ave neighs/atom = 17.424 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.547715502045, Press = 253.410323938799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.17 | 13.17 | 13.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 141.63727 141.63727 -1.8786615 -1.8786615 277.6413 277.6413 2067987.9 2067987.9 76.888068 76.888068 17000 140.55415 140.55415 -1.9257508 -1.9257508 275.63702 275.63702 2436509.6 2436509.6 63.503489 63.503489 Loop time of 3.68745 on 1 procs for 1000 steps with 4000 atoms Performance: 23.431 ns/day, 1.024 hours/ns, 271.190 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1114 | 3.1114 | 3.1114 | 0.0 | 84.38 Neigh | 0.21386 | 0.21386 | 0.21386 | 0.0 | 5.80 Comm | 0.030246 | 0.030246 | 0.030246 | 0.0 | 0.82 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.31191 | 0.31191 | 0.31191 | 0.0 | 8.46 Other | | 0.01999 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2688 ave 2688 max 2688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58900 ave 58900 max 58900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58900 Ave neighs/atom = 14.725 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.575791530782, Press = 238.170879831665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.18 | 13.18 | 13.18 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 140.55415 140.55415 -1.9257508 -1.9257508 275.63702 275.63702 2436509.6 2436509.6 63.503489 63.503489 18000 141.19936 141.19936 -1.399251 -1.399251 275.86669 275.86669 2868834.7 2868834.7 54.371254 54.371254 Loop time of 3.39555 on 1 procs for 1000 steps with 4000 atoms Performance: 25.445 ns/day, 0.943 hours/ns, 294.503 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7632 | 2.7632 | 2.7632 | 0.0 | 81.38 Neigh | 0.25162 | 0.25162 | 0.25162 | 0.0 | 7.41 Comm | 0.052407 | 0.052407 | 0.052407 | 0.0 | 1.54 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.30916 | 0.30916 | 0.30916 | 0.0 | 9.10 Other | | 0.01916 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49620 ave 49620 max 49620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49620 Ave neighs/atom = 12.405 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.603447531866, Press = 224.455156820202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.19 | 13.19 | 13.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 141.19936 141.19936 -1.399251 -1.399251 275.86669 275.86669 2868834.7 2868834.7 54.371254 54.371254 19000 138.53252 138.53252 -1.1703099 -1.1703099 270.2646 270.2646 3375683.8 3375683.8 45.260023 45.260023 Loop time of 2.97553 on 1 procs for 1000 steps with 4000 atoms Performance: 29.037 ns/day, 0.827 hours/ns, 336.075 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4444 | 2.4444 | 2.4444 | 0.0 | 82.15 Neigh | 0.19364 | 0.19364 | 0.19364 | 0.0 | 6.51 Comm | 0.027785 | 0.027785 | 0.027785 | 0.0 | 0.93 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27764 | 0.27764 | 0.27764 | 0.0 | 9.33 Other | | 0.03205 | | | 1.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2343 ave 2343 max 2343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42208 ave 42208 max 42208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42208 Ave neighs/atom = 10.552 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.640640219083, Press = 212.046373985222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.2 | 13.2 | 13.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 138.53252 138.53252 -1.1703099 -1.1703099 270.2646 270.2646 3375683.8 3375683.8 45.260023 45.260023 20000 140.76819 140.76819 -1.013255 -1.013255 274.28583 274.28583 3970902.4 3970902.4 38.93923 38.93923 Loop time of 2.42728 on 1 procs for 1000 steps with 4000 atoms Performance: 35.595 ns/day, 0.674 hours/ns, 411.984 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9776 | 1.9776 | 1.9776 | 0.0 | 81.47 Neigh | 0.12357 | 0.12357 | 0.12357 | 0.0 | 5.09 Comm | 0.026002 | 0.026002 | 0.026002 | 0.0 | 1.07 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.28183 | 0.28183 | 0.28183 | 0.0 | 11.61 Other | | 0.01823 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2241 ave 2241 max 2241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35988 ave 35988 max 35988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35988 Ave neighs/atom = 8.997 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.678805892492, Press = 200.796436068882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.21 | 13.21 | 13.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 140.76819 140.76819 -1.013255 -1.013255 274.28583 274.28583 3970902.4 3970902.4 38.93923 38.93923 21000 142.23144 142.23144 -0.84125257 -0.84125257 276.78382 276.78382 4666892.7 4666892.7 33.286852 33.286852 Loop time of 2.26848 on 1 procs for 1000 steps with 4000 atoms Performance: 38.087 ns/day, 0.630 hours/ns, 440.823 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8229 | 1.8229 | 1.8229 | 0.0 | 80.36 Neigh | 0.12295 | 0.12295 | 0.12295 | 0.0 | 5.42 Comm | 0.025863 | 0.025863 | 0.025863 | 0.0 | 1.14 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.27749 | 0.27749 | 0.27749 | 0.0 | 12.23 Other | | 0.01926 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2070 ave 2070 max 2070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30612 ave 30612 max 30612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30612 Ave neighs/atom = 7.653 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.713678924338, Press = 190.538722462622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.22 | 13.22 | 13.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 142.23144 142.23144 -0.84125257 -0.84125257 276.78382 276.78382 4666892.7 4666892.7 33.286852 33.286852 22000 139.30561 139.30561 -0.60503208 -0.60503208 270.66663 270.66663 5479870.3 5479870.3 27.935551 27.935551 Loop time of 1.92582 on 1 procs for 1000 steps with 4000 atoms Performance: 44.864 ns/day, 0.535 hours/ns, 519.258 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4989 | 1.4989 | 1.4989 | 0.0 | 77.83 Neigh | 0.10941 | 0.10941 | 0.10941 | 0.0 | 5.68 Comm | 0.030751 | 0.030751 | 0.030751 | 0.0 | 1.60 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.26768 | 0.26768 | 0.26768 | 0.0 | 13.90 Other | | 0.01897 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25936 ave 25936 max 25936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25936 Ave neighs/atom = 6.484 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.699171282501, Press = 181.158063984086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 139.30561 139.30561 -0.60503208 -0.60503208 270.66663 270.66663 5479870.3 5479870.3 27.935551 27.935551 23000 139.90578 139.90578 -0.60936188 -0.60936188 271.83607 271.83607 6429444.2 6429444.2 23.617003 23.617003 Loop time of 4.03242 on 1 procs for 1000 steps with 4000 atoms Performance: 21.426 ns/day, 1.120 hours/ns, 247.990 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9887 | 2.9887 | 2.9887 | 0.0 | 74.12 Neigh | 0.2362 | 0.2362 | 0.2362 | 0.0 | 5.86 Comm | 0.041988 | 0.041988 | 0.041988 | 0.0 | 1.04 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.71595 | 0.71595 | 0.71595 | 0.0 | 17.75 Other | | 0.04958 | | | 1.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1866 ave 1866 max 1866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22280 ave 22280 max 22280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22280 Ave neighs/atom = 5.57 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.65758433394, Press = 172.563586218127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.26 | 13.26 | 13.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 139.90578 139.90578 -0.60936188 -0.60936188 271.83607 271.83607 6429444.2 6429444.2 23.617003 23.617003 24000 141.52784 141.52784 -0.4773998 -0.4773998 274.71876 274.71876 7539323.5 7539323.5 20.386415 20.386415 Loop time of 3.73754 on 1 procs for 1000 steps with 4000 atoms Performance: 23.117 ns/day, 1.038 hours/ns, 267.556 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7918 | 2.7918 | 2.7918 | 0.0 | 74.70 Neigh | 0.23056 | 0.23056 | 0.23056 | 0.0 | 6.17 Comm | 0.0619 | 0.0619 | 0.0619 | 0.0 | 1.66 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.59971 | 0.59971 | 0.59971 | 0.0 | 16.05 Other | | 0.05353 | | | 1.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1777 ave 1777 max 1777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19142 ave 19142 max 19142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19142 Ave neighs/atom = 4.7855 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.607954226138, Press = 164.667914559172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.29 | 13.29 | 13.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 141.52784 141.52784 -0.4773998 -0.4773998 274.71876 274.71876 7539323.5 7539323.5 20.386415 20.386415 25000 141.24421 141.24421 -0.39341656 -0.39341656 274.00758 274.00758 8843455 8843455 17.348733 17.348733 Loop time of 3.3564 on 1 procs for 1000 steps with 4000 atoms Performance: 25.742 ns/day, 0.932 hours/ns, 297.938 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2211 | 2.2211 | 2.2211 | 0.0 | 66.17 Neigh | 0.31702 | 0.31702 | 0.31702 | 0.0 | 9.45 Comm | 0.048892 | 0.048892 | 0.048892 | 0.0 | 1.46 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.73752 | 0.73752 | 0.73752 | 0.0 | 21.97 Other | | 0.03183 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1694 ave 1694 max 1694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16328 ave 16328 max 16328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16328 Ave neighs/atom = 4.082 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.59490489544, Press = 157.403004432077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.32 | 13.32 | 13.32 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 141.24421 141.24421 -0.39341656 -0.39341656 274.00758 274.00758 8843455 8843455 17.348733 17.348733 26000 143.09411 143.09411 -0.50414886 -0.50414886 277.80056 277.80056 10367024 10367024 14.801857 14.801857 Loop time of 2.17583 on 1 procs for 1000 steps with 4000 atoms Performance: 39.709 ns/day, 0.604 hours/ns, 459.595 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6223 | 1.6223 | 1.6223 | 0.0 | 74.56 Neigh | 0.16742 | 0.16742 | 0.16742 | 0.0 | 7.69 Comm | 0.022226 | 0.022226 | 0.022226 | 0.0 | 1.02 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.31461 | 0.31461 | 0.31461 | 0.0 | 14.46 Other | | 0.04917 | | | 2.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1595 ave 1595 max 1595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13778 ave 13778 max 13778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13778 Ave neighs/atom = 3.4445 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.645202273911, Press = 150.695189618214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.34 | 13.34 | 13.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 143.09411 143.09411 -0.50414886 -0.50414886 277.80056 277.80056 10367024 10367024 14.801857 14.801857 27000 140.54433 140.54433 -0.30058167 -0.30058167 272.47404 272.47404 12147827 12147827 12.472952 12.472952 Loop time of 1.24537 on 1 procs for 1000 steps with 4000 atoms Performance: 69.377 ns/day, 0.346 hours/ns, 802.972 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87003 | 0.87003 | 0.87003 | 0.0 | 69.86 Neigh | 0.085335 | 0.085335 | 0.085335 | 0.0 | 6.85 Comm | 0.022334 | 0.022334 | 0.022334 | 0.0 | 1.79 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.24774 | 0.24774 | 0.24774 | 0.0 | 19.89 Other | | 0.01986 | | | 1.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1517 ave 1517 max 1517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11860 ave 11860 max 11860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11860 Ave neighs/atom = 2.965 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.658485653663, Press = 144.487640886748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.37 | 13.37 | 13.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 140.54433 140.54433 -0.30058167 -0.30058167 272.47404 272.47404 12147827 12147827 12.472952 12.472952 28000 141.45442 141.45442 -0.22496338 -0.22496338 274.08837 274.08837 14230469 14230469 10.722898 10.722898 Loop time of 1.26271 on 1 procs for 1000 steps with 4000 atoms Performance: 68.424 ns/day, 0.351 hours/ns, 791.947 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89756 | 0.89756 | 0.89756 | 0.0 | 71.08 Neigh | 0.072371 | 0.072371 | 0.072371 | 0.0 | 5.73 Comm | 0.032501 | 0.032501 | 0.032501 | 0.0 | 2.57 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22965 | 0.22965 | 0.22965 | 0.0 | 18.19 Other | | 0.03058 | | | 2.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1423 ave 1423 max 1423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10078 ave 10078 max 10078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10078 Ave neighs/atom = 2.5195 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.67084709171, Press = 138.732152783572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 141.45442 141.45442 -0.22496338 -0.22496338 274.08837 274.08837 14230469 14230469 10.722898 10.722898 29000 144.71054 144.71054 -0.22805533 -0.22805533 280.39354 280.39354 16673273 16673273 9.3298071 9.3298071 Loop time of 1.20784 on 1 procs for 1000 steps with 4000 atoms Performance: 71.532 ns/day, 0.336 hours/ns, 827.921 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.809 | 0.809 | 0.809 | 0.0 | 66.98 Neigh | 0.079928 | 0.079928 | 0.079928 | 0.0 | 6.62 Comm | 0.018573 | 0.018573 | 0.018573 | 0.0 | 1.54 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.2704 | 0.2704 | 0.2704 | 0.0 | 22.39 Other | | 0.0299 | | | 2.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1341 ave 1341 max 1341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8604 ave 8604 max 8604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8604 Ave neighs/atom = 2.151 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.756947871593, Press = 133.386058624142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.46 | 13.46 | 13.46 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 144.71054 144.71054 -0.22805533 -0.22805533 280.39354 280.39354 16673273 16673273 9.3298071 9.3298071 30000 136.88045 136.88045 -0.24718257 -0.24718257 265.2827 265.2827 19520251 19520251 7.5195634 7.5195634 Loop time of 0.960731 on 1 procs for 1000 steps with 4000 atoms Performance: 89.932 ns/day, 0.267 hours/ns, 1040.874 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61647 | 0.61647 | 0.61647 | 0.0 | 64.17 Neigh | 0.07131 | 0.07131 | 0.07131 | 0.0 | 7.42 Comm | 0.017871 | 0.017871 | 0.017871 | 0.0 | 1.86 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23856 | 0.23856 | 0.23856 | 0.0 | 24.83 Other | | 0.01648 | | | 1.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1263 ave 1263 max 1263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7382 ave 7382 max 7382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7382 Ave neighs/atom = 1.8455 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.765214202888, Press = 128.406223032116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.51 | 13.51 | 13.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 136.88045 136.88045 -0.24718257 -0.24718257 265.2827 265.2827 19520251 19520251 7.5195634 7.5195634 31000 140.70161 140.70161 -0.18718401 -0.18718401 272.55892 272.55892 22836065 22836065 6.6125461 6.6125461 Loop time of 0.826342 on 1 procs for 1000 steps with 4000 atoms Performance: 104.557 ns/day, 0.230 hours/ns, 1210.153 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51147 | 0.51147 | 0.51147 | 0.0 | 61.90 Neigh | 0.075983 | 0.075983 | 0.075983 | 0.0 | 9.20 Comm | 0.015669 | 0.015669 | 0.015669 | 0.0 | 1.90 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.2088 | 0.2088 | 0.2088 | 0.0 | 25.27 Other | | 0.01437 | | | 1.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1178 ave 1178 max 1178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6270 ave 6270 max 6270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6270 Ave neighs/atom = 1.5675 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.745821881645, Press = 123.760594774435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.56 | 13.56 | 13.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 140.70161 140.70161 -0.18718401 -0.18718401 272.55892 272.55892 22836065 22836065 6.6125461 6.6125461 32000 141.41794 141.41794 -0.23556358 -0.23556358 274.03831 274.03831 26729130 26729130 5.6499447 5.6499447 Loop time of 1.74158 on 1 procs for 1000 steps with 4000 atoms Performance: 49.610 ns/day, 0.484 hours/ns, 574.193 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0134 | 1.0134 | 1.0134 | 0.0 | 58.19 Neigh | 0.16412 | 0.16412 | 0.16412 | 0.0 | 9.42 Comm | 0.048331 | 0.048331 | 0.048331 | 0.0 | 2.78 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.47978 | 0.47978 | 0.47978 | 0.0 | 27.55 Other | | 0.03587 | | | 2.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1137 ave 1137 max 1137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5206 Ave neighs/atom = 1.3015 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.792105315277, Press = 119.420644367472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.65 | 13.65 | 13.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 141.41794 141.41794 -0.23556358 -0.23556358 274.03831 274.03831 26729130 26729130 5.6499447 5.6499447 33000 142.44462 142.44462 -0.16321515 -0.16321515 275.88452 275.88452 31253024 31253024 4.8743174 4.8743174 Loop time of 0.933704 on 1 procs for 1000 steps with 4000 atoms Performance: 92.535 ns/day, 0.259 hours/ns, 1071.003 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5719 | 0.5719 | 0.5719 | 0.0 | 61.25 Neigh | 0.077727 | 0.077727 | 0.077727 | 0.0 | 8.32 Comm | 0.017781 | 0.017781 | 0.017781 | 0.0 | 1.90 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.24762 | 0.24762 | 0.24762 | 0.0 | 26.52 Other | | 0.01863 | | | 1.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1085 ave 1085 max 1085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4522 Ave neighs/atom = 1.1305 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.785102580444, Press = 115.356564151772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.71 | 13.71 | 13.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 142.44462 142.44462 -0.16321515 -0.16321515 275.88452 275.88452 31253024 31253024 4.8743174 4.8743174 34000 139.12156 139.12156 -0.16328291 -0.16328291 269.45597 269.45597 36552129 36552129 4.0781725 4.0781725 Loop time of 0.788525 on 1 procs for 1000 steps with 4000 atoms Performance: 109.572 ns/day, 0.219 hours/ns, 1268.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4698 | 0.4698 | 0.4698 | 0.0 | 59.58 Neigh | 0.068623 | 0.068623 | 0.068623 | 0.0 | 8.70 Comm | 0.015381 | 0.015381 | 0.015381 | 0.0 | 1.95 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.2194 | 0.2194 | 0.2194 | 0.0 | 27.82 Other | | 0.01528 | | | 1.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1030 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3938 ave 3938 max 3938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3938 Ave neighs/atom = 0.9845 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.803262900223, Press = 111.546279100748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.82 | 13.82 | 13.82 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 139.12156 139.12156 -0.16328291 -0.16328291 269.45597 269.45597 36552129 36552129 4.0781725 4.0781725 35000 140.99257 140.99257 -0.084947939 -0.084947939 272.92402 272.92402 42723544 42723544 3.537306 3.537306 Loop time of 1.0361 on 1 procs for 1000 steps with 4000 atoms Performance: 83.390 ns/day, 0.288 hours/ns, 965.162 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60888 | 0.60888 | 0.60888 | 0.0 | 58.77 Neigh | 0.099433 | 0.099433 | 0.099433 | 0.0 | 9.60 Comm | 0.025607 | 0.025607 | 0.025607 | 0.0 | 2.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28523 | 0.28523 | 0.28523 | 0.0 | 27.53 Other | | 0.01691 | | | 1.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3518 ave 3518 max 3518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3518 Ave neighs/atom = 0.8795 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.800130348169, Press = 107.967425077045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.93 | 13.93 | 13.93 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 140.99257 140.99257 -0.084947939 -0.084947939 272.92402 272.92402 42723544 42723544 3.537306 3.537306 36000 138.69901 138.69901 -0.038833707 -0.038833707 268.39776 268.39776 49940741 49940741 2.9774895 2.9774895 Loop time of 0.989656 on 1 procs for 1000 steps with 4000 atoms Performance: 87.303 ns/day, 0.275 hours/ns, 1010.452 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56446 | 0.56446 | 0.56446 | 0.0 | 57.04 Neigh | 0.11278 | 0.11278 | 0.11278 | 0.0 | 11.40 Comm | 0.015409 | 0.015409 | 0.015409 | 0.0 | 1.56 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.26729 | 0.26729 | 0.26729 | 0.0 | 27.01 Other | | 0.02968 | | | 3.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 928 ave 928 max 928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2962 Ave neighs/atom = 0.7405 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.822179656323, Press = 104.601030496944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.06 | 14.06 | 14.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 138.69901 138.69901 -0.038833707 -0.038833707 268.39776 268.39776 49940741 49940741 2.9774895 2.9774895 37000 138.45016 138.45016 -0.10702087 -0.10702087 268.04827 268.04827 58329818 58329818 2.5359813 2.5359813 Loop time of 0.915571 on 1 procs for 1000 steps with 4000 atoms Performance: 94.367 ns/day, 0.254 hours/ns, 1092.214 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53194 | 0.53194 | 0.53194 | 0.0 | 58.10 Neigh | 0.090352 | 0.090352 | 0.090352 | 0.0 | 9.87 Comm | 0.016145 | 0.016145 | 0.016145 | 0.0 | 1.76 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.25978 | 0.25978 | 0.25978 | 0.0 | 28.37 Other | | 0.01731 | | | 1.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 854 ave 854 max 854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2448 ave 2448 max 2448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2448 Ave neighs/atom = 0.612 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.808418152639, Press = 101.429333863805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.21 | 14.21 | 14.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 138.45016 138.45016 -0.10702087 -0.10702087 268.04827 268.04827 58329818 58329818 2.5359813 2.5359813 38000 141.09041 141.09041 -0.069237641 -0.069237641 273.08292 273.08292 68133267 68133267 2.2152577 2.2152577 Loop time of 0.659517 on 1 procs for 1000 steps with 4000 atoms Performance: 131.005 ns/day, 0.183 hours/ns, 1516.261 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35143 | 0.35143 | 0.35143 | 0.0 | 53.29 Neigh | 0.073464 | 0.073464 | 0.073464 | 0.0 | 11.14 Comm | 0.01295 | 0.01295 | 0.01295 | 0.0 | 1.96 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.20848 | 0.20848 | 0.20848 | 0.0 | 31.61 Other | | 0.01315 | | | 1.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 790 ave 790 max 790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2004 ave 2004 max 2004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2004 Ave neighs/atom = 0.501 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.817117323049, Press = 98.4373866104223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.36 | 14.36 | 14.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 141.09041 141.09041 -0.069237641 -0.069237641 273.08292 273.08292 68133267 68133267 2.2152577 2.2152577 39000 142.39187 142.39187 -0.062321999 -0.062321999 275.5873 275.5873 79572352 79572352 1.9134912 1.9134912 Loop time of 0.758614 on 1 procs for 1000 steps with 4000 atoms Performance: 113.892 ns/day, 0.211 hours/ns, 1318.193 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40216 | 0.40216 | 0.40216 | 0.0 | 53.01 Neigh | 0.089056 | 0.089056 | 0.089056 | 0.0 | 11.74 Comm | 0.013982 | 0.013982 | 0.013982 | 0.0 | 1.84 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.23725 | 0.23725 | 0.23725 | 0.0 | 31.27 Other | | 0.01611 | | | 2.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 733 ave 733 max 733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1714 ave 1714 max 1714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1714 Ave neighs/atom = 0.4285 Neighbor list builds = 42 Dangerous builds = 0 if "${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 79572351.7642196 A^3 has become larger than 75669835.9948081 A^3. Aborting calculation. Total wall time: 0:05:22