# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8664999604225163*${_u_distance} variable latticeconst_converted equal 2.8664999604225163*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86649996042252 Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.665 28.665 28.665) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000285864 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_AcklandBaconCalder_1997_Fe__MO_142799717516_005 pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23553.5200040217 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5200040217/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5200040217/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5200040217/(1*1*${_u_distance}) variable V0_metal equal 23553.5200040217/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23553.5200040217*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23553.5200040217 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8566.5884 -8566.5884 -8632.0001 -8632.0001 253.15 253.15 23553.52 23553.52 2966.3319 2966.3319 1000 -8503.3886 -8503.3886 -8566.1941 -8566.1941 243.06355 243.06355 23693.588 23693.588 3644.0736 3644.0736 Loop time of 7.21803 on 1 procs for 1000 steps with 2000 atoms Performance: 11.970 ns/day, 2.005 hours/ns, 138.542 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.774 | 6.774 | 6.774 | 0.0 | 93.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019813 | 0.019813 | 0.019813 | 0.0 | 0.27 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.35275 | 0.35275 | 0.35275 | 0.0 | 4.89 Other | | 0.07138 | | | 0.99 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8503.3886 -8503.3886 -8566.1941 -8566.1941 243.06355 243.06355 23693.588 23693.588 3644.0736 3644.0736 2000 -8500.1513 -8500.1513 -8566.5153 -8566.5153 256.83551 256.83551 23725.93 23725.93 1252.8066 1252.8066 Loop time of 9.55246 on 1 procs for 1000 steps with 2000 atoms Performance: 9.045 ns/day, 2.653 hours/ns, 104.685 timesteps/s 22.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1118 | 9.1118 | 9.1118 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14363 | 0.14363 | 0.14363 | 0.0 | 1.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28502 | 0.28502 | 0.28502 | 0.0 | 2.98 Other | | 0.01197 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3364 ave 3364 max 3364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120958 ave 120958 max 120958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120958 Ave neighs/atom = 60.479 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8500.1513 -8500.1513 -8566.5153 -8566.5153 256.83551 256.83551 23725.93 23725.93 1252.8066 1252.8066 3000 -8504.2831 -8504.2831 -8569.5857 -8569.5857 252.72785 252.72785 23720.504 23720.504 1095.113 1095.113 Loop time of 10.3812 on 1 procs for 1000 steps with 2000 atoms Performance: 8.323 ns/day, 2.884 hours/ns, 96.328 timesteps/s 22.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4877 | 9.4877 | 9.4877 | 0.0 | 91.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18397 | 0.18397 | 0.18397 | 0.0 | 1.77 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.6273 | 0.6273 | 0.6273 | 0.0 | 6.04 Other | | 0.08218 | | | 0.79 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120754 ave 120754 max 120754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120754 Ave neighs/atom = 60.377 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8504.2831 -8504.2831 -8569.5857 -8569.5857 252.72785 252.72785 23720.504 23720.504 1095.113 1095.113 4000 -8499.9843 -8499.9843 -8566.1334 -8566.1334 256.00376 256.00376 23723.18 23723.18 1416.536 1416.536 Loop time of 9.36202 on 1 procs for 1000 steps with 2000 atoms Performance: 9.229 ns/day, 2.601 hours/ns, 106.815 timesteps/s 23.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8851 | 8.8851 | 8.8851 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11873 | 0.11873 | 0.11873 | 0.0 | 1.27 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.34651 | 0.34651 | 0.34651 | 0.0 | 3.70 Other | | 0.01163 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3295 ave 3295 max 3295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120790 ave 120790 max 120790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120790 Ave neighs/atom = 60.395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8499.9843 -8499.9843 -8566.1334 -8566.1334 256.00376 256.00376 23723.18 23723.18 1416.536 1416.536 5000 -8503.2313 -8503.2313 -8567.5294 -8567.5294 248.84029 248.84029 23712.491 23712.491 1986.9725 1986.9725 Loop time of 9.5054 on 1 procs for 1000 steps with 2000 atoms Performance: 9.090 ns/day, 2.640 hours/ns, 105.203 timesteps/s 23.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9027 | 8.9027 | 8.9027 | 0.0 | 93.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093675 | 0.093675 | 0.093675 | 0.0 | 0.99 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.45152 | 0.45152 | 0.45152 | 0.0 | 4.75 Other | | 0.05747 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3369 ave 3369 max 3369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120736 ave 120736 max 120736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120736 Ave neighs/atom = 60.368 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 249.605581697786, Press = -985.746703694032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8503.2313 -8503.2313 -8567.5294 -8567.5294 248.84029 248.84029 23712.491 23712.491 1986.9725 1986.9725 6000 -8500.7695 -8500.7695 -8565.5435 -8565.5435 250.68192 250.68192 23707.955 23707.955 2893.5264 2893.5264 Loop time of 9.04102 on 1 procs for 1000 steps with 2000 atoms Performance: 9.556 ns/day, 2.511 hours/ns, 110.607 timesteps/s 24.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6688 | 8.6688 | 8.6688 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072597 | 0.072597 | 0.072597 | 0.0 | 0.80 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.25806 | 0.25806 | 0.25806 | 0.0 | 2.85 Other | | 0.04158 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120802 ave 120802 max 120802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120802 Ave neighs/atom = 60.401 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.009088713109, Press = -117.30359659618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8500.7695 -8500.7695 -8565.5435 -8565.5435 250.68192 250.68192 23707.955 23707.955 2893.5264 2893.5264 7000 -8504.2884 -8504.2884 -8567.8744 -8567.8744 246.08435 246.08435 23714.24 23714.24 1645.4023 1645.4023 Loop time of 10.2403 on 1 procs for 1000 steps with 2000 atoms Performance: 8.437 ns/day, 2.845 hours/ns, 97.653 timesteps/s 22.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4824 | 9.4824 | 9.4824 | 0.0 | 92.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053369 | 0.053369 | 0.053369 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.63189 | 0.63189 | 0.63189 | 0.0 | 6.17 Other | | 0.07261 | | | 0.71 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3301 ave 3301 max 3301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120854 ave 120854 max 120854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120854 Ave neighs/atom = 60.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.115407939094, Press = -40.23807575345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8504.2884 -8504.2884 -8567.8744 -8567.8744 246.08435 246.08435 23714.24 23714.24 1645.4023 1645.4023 8000 -8498.8614 -8498.8614 -8564.3941 -8564.3941 253.61843 253.61843 23731.255 23731.255 965.14147 965.14147 Loop time of 9.6402 on 1 procs for 1000 steps with 2000 atoms Performance: 8.962 ns/day, 2.678 hours/ns, 103.732 timesteps/s 23.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9927 | 8.9927 | 8.9927 | 0.0 | 93.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1611 | 0.1611 | 0.1611 | 0.0 | 1.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.41398 | 0.41398 | 0.41398 | 0.0 | 4.29 Other | | 0.07242 | | | 0.75 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120754 ave 120754 max 120754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120754 Ave neighs/atom = 60.377 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.205062324444, Press = -20.3100543315012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8498.8614 -8498.8614 -8564.3941 -8564.3941 253.61843 253.61843 23731.255 23731.255 965.14147 965.14147 9000 -8503.257 -8503.257 -8569.5175 -8569.5175 256.43481 256.43481 23724.532 23724.532 840.91391 840.91391 Loop time of 9.97344 on 1 procs for 1000 steps with 2000 atoms Performance: 8.663 ns/day, 2.770 hours/ns, 100.266 timesteps/s 22.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3603 | 9.3603 | 9.3603 | 0.0 | 93.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11671 | 0.11671 | 0.11671 | 0.0 | 1.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.43996 | 0.43996 | 0.43996 | 0.0 | 4.41 Other | | 0.05644 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3371 ave 3371 max 3371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120790 ave 120790 max 120790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120790 Ave neighs/atom = 60.395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.567843331931, Press = -18.2821881155443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8503.257 -8503.257 -8569.5175 -8569.5175 256.43481 256.43481 23724.532 23724.532 840.91391 840.91391 10000 -8501.1213 -8501.1213 -8566.3771 -8566.3771 252.5469 252.5469 23727.326 23727.326 1199.9184 1199.9184 Loop time of 9.13793 on 1 procs for 1000 steps with 2000 atoms Performance: 9.455 ns/day, 2.538 hours/ns, 109.434 timesteps/s 24.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4879 | 8.4879 | 8.4879 | 0.0 | 92.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18228 | 0.18228 | 0.18228 | 0.0 | 1.99 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.38601 | 0.38601 | 0.38601 | 0.0 | 4.22 Other | | 0.08174 | | | 0.89 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120722 ave 120722 max 120722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120722 Ave neighs/atom = 60.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.876595126141, Press = -18.7706419439992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8501.1213 -8501.1213 -8566.3771 -8566.3771 252.5469 252.5469 23727.326 23727.326 1199.9184 1199.9184 11000 -8502.072 -8502.072 -8566.9618 -8566.9618 251.12997 251.12997 23722.75 23722.75 1328.3182 1328.3182 Loop time of 9.35977 on 1 procs for 1000 steps with 2000 atoms Performance: 9.231 ns/day, 2.600 hours/ns, 106.840 timesteps/s 23.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7747 | 8.7747 | 8.7747 | 0.0 | 93.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07258 | 0.07258 | 0.07258 | 0.0 | 0.78 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.3902 | 0.3902 | 0.3902 | 0.0 | 4.17 Other | | 0.1222 | | | 1.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3375 ave 3375 max 3375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120746 ave 120746 max 120746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120746 Ave neighs/atom = 60.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.966274695175, Press = -19.5285758173033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8502.072 -8502.072 -8566.9618 -8566.9618 251.12997 251.12997 23722.75 23722.75 1328.3182 1328.3182 12000 -8501.7909 -8501.7909 -8568.2263 -8568.2263 257.11196 257.11196 23722.628 23722.628 1172.9807 1172.9807 Loop time of 9.24988 on 1 procs for 1000 steps with 2000 atoms Performance: 9.341 ns/day, 2.569 hours/ns, 108.110 timesteps/s 23.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8879 | 8.8879 | 8.8879 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022243 | 0.022243 | 0.022243 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26746 | 0.26746 | 0.26746 | 0.0 | 2.89 Other | | 0.0722 | | | 0.78 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120816 ave 120816 max 120816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120816 Ave neighs/atom = 60.408 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.108309138152, Press = -23.5190180190553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8501.7909 -8501.7909 -8568.2263 -8568.2263 257.11196 257.11196 23722.628 23722.628 1172.9807 1172.9807 13000 -8499.7558 -8499.7558 -8565.6127 -8565.6127 254.87283 254.87283 23732.884 23732.884 799.57688 799.57688 Loop time of 9.23983 on 1 procs for 1000 steps with 2000 atoms Performance: 9.351 ns/day, 2.567 hours/ns, 108.227 timesteps/s 23.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7632 | 8.7632 | 8.7632 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052168 | 0.052168 | 0.052168 | 0.0 | 0.56 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.38269 | 0.38269 | 0.38269 | 0.0 | 4.14 Other | | 0.04171 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3351 ave 3351 max 3351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120776 ave 120776 max 120776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120776 Ave neighs/atom = 60.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.049034622552, Press = -12.0672693493575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8499.7558 -8499.7558 -8565.6127 -8565.6127 254.87283 254.87283 23732.884 23732.884 799.57688 799.57688 14000 -8503.1456 -8503.1456 -8569.6631 -8569.6631 257.42959 257.42959 23739.767 23739.767 -472.2937 -472.2937 Loop time of 9.30653 on 1 procs for 1000 steps with 2000 atoms Performance: 9.284 ns/day, 2.585 hours/ns, 107.451 timesteps/s 23.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9041 | 8.9041 | 8.9041 | 0.0 | 95.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052173 | 0.052173 | 0.052173 | 0.0 | 0.56 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.33875 | 0.33875 | 0.33875 | 0.0 | 3.64 Other | | 0.01152 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120744 ave 120744 max 120744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120744 Ave neighs/atom = 60.372 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.216868945483, Press = -7.67763979877006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8503.1456 -8503.1456 -8569.6631 -8569.6631 257.42959 257.42959 23739.767 23739.767 -472.2937 -472.2937 15000 -8503.0819 -8503.0819 -8568.1944 -8568.1944 251.99218 251.99218 23733.099 23733.099 362.45319 362.45319 Loop time of 8.99045 on 1 procs for 1000 steps with 2000 atoms Performance: 9.610 ns/day, 2.497 hours/ns, 111.229 timesteps/s 24.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3858 | 8.3858 | 8.3858 | 0.0 | 93.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14269 | 0.14269 | 0.14269 | 0.0 | 1.59 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.38974 | 0.38974 | 0.38974 | 0.0 | 4.34 Other | | 0.07218 | | | 0.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3307 ave 3307 max 3307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120640 ave 120640 max 120640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120640 Ave neighs/atom = 60.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.264117510936, Press = -7.51579702126667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8503.0819 -8503.0819 -8568.1944 -8568.1944 251.99218 251.99218 23733.099 23733.099 362.45319 362.45319 16000 -8504.6324 -8504.6324 -8568.3848 -8568.3848 246.72839 246.72839 23722.189 23722.189 1173.5093 1173.5093 Loop time of 9.19086 on 1 procs for 1000 steps with 2000 atoms Performance: 9.401 ns/day, 2.553 hours/ns, 108.804 timesteps/s 24.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7039 | 8.7039 | 8.7039 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14379 | 0.14379 | 0.14379 | 0.0 | 1.56 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.30142 | 0.30142 | 0.30142 | 0.0 | 3.28 Other | | 0.04175 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120706 ave 120706 max 120706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120706 Ave neighs/atom = 60.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.231307390698, Press = -7.24176469938863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8504.6324 -8504.6324 -8568.3848 -8568.3848 246.72839 246.72839 23722.189 23722.189 1173.5093 1173.5093 17000 -8501.379 -8501.379 -8565.6548 -8565.6548 248.75396 248.75396 23709.969 23709.969 2644.7421 2644.7421 Loop time of 8.92731 on 1 procs for 1000 steps with 2000 atoms Performance: 9.678 ns/day, 2.480 hours/ns, 112.016 timesteps/s 24.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.324 | 8.324 | 8.324 | 0.0 | 93.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052839 | 0.052839 | 0.052839 | 0.0 | 0.59 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.44868 | 0.44868 | 0.44868 | 0.0 | 5.03 Other | | 0.1017 | | | 1.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3347 ave 3347 max 3347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120810 ave 120810 max 120810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120810 Ave neighs/atom = 60.405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.962236789601, Press = -9.61901629541145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8501.379 -8501.379 -8565.6548 -8565.6548 248.75396 248.75396 23709.969 23709.969 2644.7421 2644.7421 18000 -8503.826 -8503.826 -8568.8366 -8568.8366 251.59786 251.59786 23718.157 23718.157 1467.4475 1467.4475 Loop time of 9.12979 on 1 procs for 1000 steps with 2000 atoms Performance: 9.464 ns/day, 2.536 hours/ns, 109.531 timesteps/s 24.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6064 | 8.6064 | 8.6064 | 0.0 | 94.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022481 | 0.022481 | 0.022481 | 0.0 | 0.25 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.37901 | 0.37901 | 0.37901 | 0.0 | 4.15 Other | | 0.1218 | | | 1.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3336 ave 3336 max 3336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120832 ave 120832 max 120832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120832 Ave neighs/atom = 60.416 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.825559025937, Press = -6.82254244115924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8503.826 -8503.826 -8568.8366 -8568.8366 251.59786 251.59786 23718.157 23718.157 1467.4475 1467.4475 19000 -8500.4406 -8500.4406 -8564.4668 -8564.4668 247.78781 247.78781 23726.41 23726.41 1425.0968 1425.0968 Loop time of 8.96725 on 1 procs for 1000 steps with 2000 atoms Performance: 9.635 ns/day, 2.491 hours/ns, 111.517 timesteps/s 24.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6737 | 8.6737 | 8.6737 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022257 | 0.022257 | 0.022257 | 0.0 | 0.25 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.22904 | 0.22904 | 0.22904 | 0.0 | 2.55 Other | | 0.04221 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3279 ave 3279 max 3279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120812 ave 120812 max 120812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120812 Ave neighs/atom = 60.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.779575270746, Press = -5.12317409639856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8500.4406 -8500.4406 -8564.4668 -8564.4668 247.78781 247.78781 23726.41 23726.41 1425.0968 1425.0968 20000 -8502.1397 -8502.1397 -8567.4765 -8567.4765 252.86034 252.86034 23727.657 23727.657 889.436 889.436 Loop time of 9.35282 on 1 procs for 1000 steps with 2000 atoms Performance: 9.238 ns/day, 2.598 hours/ns, 106.920 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8321 | 8.8321 | 8.8321 | 0.0 | 94.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083743 | 0.083743 | 0.083743 | 0.0 | 0.90 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.39439 | 0.39439 | 0.39439 | 0.0 | 4.22 Other | | 0.04261 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120752 ave 120752 max 120752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120752 Ave neighs/atom = 60.376 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.729062279941, Press = -4.55287349570961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8502.1397 -8502.1397 -8567.4765 -8567.4765 252.86034 252.86034 23727.657 23727.657 889.436 889.436 21000 -8500.8657 -8500.8657 -8566.7217 -8566.7217 254.86977 254.86977 23728.089 23728.089 998.19555 998.19555 Loop time of 9.09413 on 1 procs for 1000 steps with 2000 atoms Performance: 9.501 ns/day, 2.526 hours/ns, 109.961 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4465 | 8.4465 | 8.4465 | 0.0 | 92.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18336 | 0.18336 | 0.18336 | 0.0 | 2.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.36169 | 0.36169 | 0.36169 | 0.0 | 3.98 Other | | 0.1025 | | | 1.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3302 ave 3302 max 3302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120696 ave 120696 max 120696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120696 Ave neighs/atom = 60.348 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.878531162869, Press = -4.78357397740349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8500.8657 -8500.8657 -8566.7217 -8566.7217 254.86977 254.86977 23728.089 23728.089 998.19555 998.19555 22000 -8502.3264 -8502.3264 -8567.4281 -8567.4281 251.95022 251.95022 23727.61 23727.61 856.07252 856.07252 Loop time of 8.79401 on 1 procs for 1000 steps with 2000 atoms Performance: 9.825 ns/day, 2.443 hours/ns, 113.714 timesteps/s 24.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4793 | 8.4793 | 8.4793 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022076 | 0.022076 | 0.022076 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23565 | 0.23565 | 0.23565 | 0.0 | 2.68 Other | | 0.05694 | | | 0.65 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3297 ave 3297 max 3297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120692 ave 120692 max 120692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120692 Ave neighs/atom = 60.346 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.862219564721, Press = -4.61422218534312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8502.3264 -8502.3264 -8567.4281 -8567.4281 251.95022 251.95022 23727.61 23727.61 856.07252 856.07252 23000 -8505.3877 -8505.3877 -8569.5418 -8569.5418 248.28291 248.28291 23716.139 23716.139 1439.8706 1439.8706 Loop time of 8.16911 on 1 procs for 1000 steps with 2000 atoms Performance: 10.576 ns/day, 2.269 hours/ns, 122.412 timesteps/s 26.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7976 | 7.7976 | 7.7976 | 0.0 | 95.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0421 | 0.0421 | 0.0421 | 0.0 | 0.52 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22791 | 0.22791 | 0.22791 | 0.0 | 2.79 Other | | 0.1014 | | | 1.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120736 ave 120736 max 120736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120736 Ave neighs/atom = 60.368 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.834915768093, Press = -5.36181970160913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8505.3877 -8505.3877 -8569.5418 -8569.5418 248.28291 248.28291 23716.139 23716.139 1439.8706 1439.8706 24000 -8501.4381 -8501.4381 -8568.0206 -8568.0206 257.68132 257.68132 23718.984 23718.984 1389.9039 1389.9039 Loop time of 8.19782 on 1 procs for 1000 steps with 2000 atoms Performance: 10.539 ns/day, 2.277 hours/ns, 121.984 timesteps/s 27.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8351 | 7.8351 | 7.8351 | 0.0 | 95.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042262 | 0.042262 | 0.042262 | 0.0 | 0.52 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.2884 | 0.2884 | 0.2884 | 0.0 | 3.52 Other | | 0.03199 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3292 ave 3292 max 3292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120840 ave 120840 max 120840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120840 Ave neighs/atom = 60.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.71249701001, Press = -5.67338376133005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8501.4381 -8501.4381 -8568.0206 -8568.0206 257.68132 257.68132 23718.984 23718.984 1389.9039 1389.9039 25000 -8507.7487 -8507.7487 -8571.0463 -8571.0463 244.96832 244.96832 23710.018 23710.018 1493.0281 1493.0281 Loop time of 8.23171 on 1 procs for 1000 steps with 2000 atoms Performance: 10.496 ns/day, 2.287 hours/ns, 121.481 timesteps/s 26.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6284 | 7.6284 | 7.6284 | 0.0 | 92.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14247 | 0.14247 | 0.14247 | 0.0 | 1.73 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.39897 | 0.39897 | 0.39897 | 0.0 | 4.85 Other | | 0.06188 | | | 0.75 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3328 ave 3328 max 3328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120814 ave 120814 max 120814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120814 Ave neighs/atom = 60.407 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.603284585684, Press = -4.70866181029287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8507.7487 -8507.7487 -8571.0463 -8571.0463 244.96832 244.96832 23710.018 23710.018 1493.0281 1493.0281 26000 -8501.8717 -8501.8717 -8567.3148 -8567.3148 253.27165 253.27165 23719.132 23719.132 1539.0745 1539.0745 Loop time of 8.51073 on 1 procs for 1000 steps with 2000 atoms Performance: 10.152 ns/day, 2.364 hours/ns, 117.499 timesteps/s 25.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0162 | 8.0162 | 8.0162 | 0.0 | 94.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084095 | 0.084095 | 0.084095 | 0.0 | 0.99 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33878 | 0.33878 | 0.33878 | 0.0 | 3.98 Other | | 0.07161 | | | 0.84 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3319 ave 3319 max 3319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120782 ave 120782 max 120782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120782 Ave neighs/atom = 60.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.481714387906, Press = -4.05024072795527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8501.8717 -8501.8717 -8567.3148 -8567.3148 253.27165 253.27165 23719.132 23719.132 1539.0745 1539.0745 27000 -8505.8784 -8505.8784 -8570.0716 -8570.0716 248.43448 248.43448 23716.465 23716.465 1226.9365 1226.9365 Loop time of 8.18222 on 1 procs for 1000 steps with 2000 atoms Performance: 10.559 ns/day, 2.273 hours/ns, 122.216 timesteps/s 27.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7984 | 7.7984 | 7.7984 | 0.0 | 95.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082503 | 0.082503 | 0.082503 | 0.0 | 1.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25941 | 0.25941 | 0.25941 | 0.0 | 3.17 Other | | 0.04184 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120782 ave 120782 max 120782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120782 Ave neighs/atom = 60.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.392320094989, Press = -4.14882791031203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8505.8784 -8505.8784 -8570.0716 -8570.0716 248.43448 248.43448 23716.465 23716.465 1226.9365 1226.9365 28000 -8502.1939 -8502.1939 -8568.1178 -8568.1178 255.13225 255.13225 23725.587 23725.587 845.491 845.491 Loop time of 8.71665 on 1 procs for 1000 steps with 2000 atoms Performance: 9.912 ns/day, 2.421 hours/ns, 114.723 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1849 | 8.1849 | 8.1849 | 0.0 | 93.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11278 | 0.11278 | 0.11278 | 0.0 | 1.29 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.37697 | 0.37697 | 0.37697 | 0.0 | 4.32 Other | | 0.04202 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120778 ave 120778 max 120778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120778 Ave neighs/atom = 60.389 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.358912471543, Press = -3.51090372199172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8502.1939 -8502.1939 -8568.1178 -8568.1178 255.13225 255.13225 23725.587 23725.587 845.491 845.491 29000 -8501.2402 -8501.2402 -8567.6573 -8567.6573 257.04095 257.04095 23720.809 23720.809 1521.349 1521.349 Loop time of 8.63454 on 1 procs for 1000 steps with 2000 atoms Performance: 10.006 ns/day, 2.398 hours/ns, 115.814 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1645 | 8.1645 | 8.1645 | 0.0 | 94.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093163 | 0.093163 | 0.093163 | 0.0 | 1.08 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.30503 | 0.30503 | 0.30503 | 0.0 | 3.53 Other | | 0.0718 | | | 0.83 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3377 ave 3377 max 3377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120788 ave 120788 max 120788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120788 Ave neighs/atom = 60.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.323124760484, Press = -3.39108191066086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8501.2402 -8501.2402 -8567.6573 -8567.6573 257.04095 257.04095 23720.809 23720.809 1521.349 1521.349 30000 -8503.7486 -8503.7486 -8566.6398 -8566.6398 243.39544 243.39544 23696.691 23696.691 3479.5484 3479.5484 Loop time of 7.98473 on 1 procs for 1000 steps with 2000 atoms Performance: 10.821 ns/day, 2.218 hours/ns, 125.239 timesteps/s 27.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.613 | 7.613 | 7.613 | 0.0 | 95.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072912 | 0.072912 | 0.072912 | 0.0 | 0.91 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.28733 | 0.28733 | 0.28733 | 0.0 | 3.60 Other | | 0.01148 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3364 ave 3364 max 3364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120668 ave 120668 max 120668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120668 Ave neighs/atom = 60.334 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.349064614209, Press = -4.47013247936419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8503.7486 -8503.7486 -8566.6398 -8566.6398 243.39544 243.39544 23696.691 23696.691 3479.5484 3479.5484 31000 -8499.3423 -8499.3423 -8568.0485 -8568.0485 265.90002 265.90002 23715.762 23715.762 1876.9792 1876.9792 Loop time of 8.30089 on 1 procs for 1000 steps with 2000 atoms Performance: 10.409 ns/day, 2.306 hours/ns, 120.469 timesteps/s 26.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8936 | 7.8936 | 7.8936 | 0.0 | 95.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07269 | 0.07269 | 0.07269 | 0.0 | 0.88 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29259 | 0.29259 | 0.29259 | 0.0 | 3.52 Other | | 0.042 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120920 ave 120920 max 120920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120920 Ave neighs/atom = 60.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.401621673261, Press = -3.52468151843253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8499.3423 -8499.3423 -8568.0485 -8568.0485 265.90002 265.90002 23715.762 23715.762 1876.9792 1876.9792 32000 -8504.0056 -8504.0056 -8568.7653 -8568.7653 250.62702 250.62702 23722.169 23722.169 994.78085 994.78085 Loop time of 9.01396 on 1 procs for 1000 steps with 2000 atoms Performance: 9.585 ns/day, 2.504 hours/ns, 110.939 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.354 | 8.354 | 8.354 | 0.0 | 92.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11409 | 0.11409 | 0.11409 | 0.0 | 1.27 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.43324 | 0.43324 | 0.43324 | 0.0 | 4.81 Other | | 0.1126 | | | 1.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3313 ave 3313 max 3313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120798 ave 120798 max 120798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120798 Ave neighs/atom = 60.399 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.446778918467, Press = -2.22269060444418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8504.0056 -8504.0056 -8568.7653 -8568.7653 250.62702 250.62702 23722.169 23722.169 994.78085 994.78085 33000 -8500.9963 -8500.9963 -8566.3047 -8566.3047 252.7502 252.7502 23729.498 23729.498 994.45968 994.45968 Loop time of 9.7522 on 1 procs for 1000 steps with 2000 atoms Performance: 8.860 ns/day, 2.709 hours/ns, 102.541 timesteps/s 23.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.354 | 9.354 | 9.354 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08378 | 0.08378 | 0.08378 | 0.0 | 0.86 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.302 | 0.302 | 0.302 | 0.0 | 3.10 Other | | 0.01243 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120770 ave 120770 max 120770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120770 Ave neighs/atom = 60.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.427222576632, Press = -1.91024176981326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8500.9963 -8500.9963 -8566.3047 -8566.3047 252.7502 252.7502 23729.498 23729.498 994.45968 994.45968 34000 -8503.8993 -8503.8993 -8568.2257 -8568.2257 248.94977 248.94977 23704.335 23704.335 2453.5956 2453.5956 Loop time of 9.34767 on 1 procs for 1000 steps with 2000 atoms Performance: 9.243 ns/day, 2.597 hours/ns, 106.978 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8098 | 8.8098 | 8.8098 | 0.0 | 94.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12382 | 0.12382 | 0.12382 | 0.0 | 1.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3716 | 0.3716 | 0.3716 | 0.0 | 3.98 Other | | 0.04245 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3349 ave 3349 max 3349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120694 ave 120694 max 120694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120694 Ave neighs/atom = 60.347 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.411820720485, Press = -1.70921337056872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8503.8993 -8503.8993 -8568.2257 -8568.2257 248.94977 248.94977 23704.335 23704.335 2453.5956 2453.5956 35000 -8500.3059 -8500.3059 -8566.4408 -8566.4408 255.94887 255.94887 23675.39 23675.39 5357.2063 5357.2063 Loop time of 9.19734 on 1 procs for 1000 steps with 2000 atoms Performance: 9.394 ns/day, 2.555 hours/ns, 108.727 timesteps/s 23.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7738 | 8.7738 | 8.7738 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092442 | 0.092442 | 0.092442 | 0.0 | 1.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28908 | 0.28908 | 0.28908 | 0.0 | 3.14 Other | | 0.04202 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3361 ave 3361 max 3361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120928 ave 120928 max 120928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120928 Ave neighs/atom = 60.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.356773102717, Press = -1.6355664510913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8500.3059 -8500.3059 -8566.4408 -8566.4408 255.94887 255.94887 23675.39 23675.39 5357.2063 5357.2063 36000 -8504.8215 -8504.8215 -8568.0823 -8568.0823 244.82561 244.82561 23700.731 23700.731 2775.1098 2775.1098 Loop time of 8.5577 on 1 procs for 1000 steps with 2000 atoms Performance: 10.096 ns/day, 2.377 hours/ns, 116.854 timesteps/s 25.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9934 | 7.9934 | 7.9934 | 0.0 | 93.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17298 | 0.17298 | 0.17298 | 0.0 | 2.02 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.37962 | 0.37962 | 0.37962 | 0.0 | 4.44 Other | | 0.01172 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3353 ave 3353 max 3353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121012 ave 121012 max 121012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121012 Ave neighs/atom = 60.506 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.315622332147, Press = -1.34282715245199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8504.8215 -8504.8215 -8568.0823 -8568.0823 244.82561 244.82561 23700.731 23700.731 2775.1098 2775.1098 37000 -8501.7244 -8501.7244 -8567.2156 -8567.2156 253.45794 253.45794 23713.202 23713.202 2048.2084 2048.2084 Loop time of 9.08815 on 1 procs for 1000 steps with 2000 atoms Performance: 9.507 ns/day, 2.524 hours/ns, 110.033 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4998 | 8.4998 | 8.4998 | 0.0 | 93.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10463 | 0.10463 | 0.10463 | 0.0 | 1.15 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.36136 | 0.36136 | 0.36136 | 0.0 | 3.98 Other | | 0.1224 | | | 1.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120766 ave 120766 max 120766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120766 Ave neighs/atom = 60.383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.272580737053, Press = -1.54088889588012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8501.7244 -8501.7244 -8567.2156 -8567.2156 253.45794 253.45794 23713.202 23713.202 2048.2084 2048.2084 38000 -8505.5924 -8505.5924 -8569.1737 -8569.1737 246.06619 246.06619 23713.044 23713.044 1638.2247 1638.2247 Loop time of 9.39231 on 1 procs for 1000 steps with 2000 atoms Performance: 9.199 ns/day, 2.609 hours/ns, 106.470 timesteps/s 23.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0276 | 9.0276 | 9.0276 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052111 | 0.052111 | 0.052111 | 0.0 | 0.55 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.27078 | 0.27078 | 0.27078 | 0.0 | 2.88 Other | | 0.04181 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3294 ave 3294 max 3294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120930 ave 120930 max 120930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120930 Ave neighs/atom = 60.465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.207536456488, Press = -1.15893217016853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8505.5924 -8505.5924 -8569.1737 -8569.1737 246.06619 246.06619 23713.044 23713.044 1638.2247 1638.2247 39000 -8501.4475 -8501.4475 -8568.0378 -8568.0378 257.71137 257.71137 23712.697 23712.697 1878.1126 1878.1126 Loop time of 9.53892 on 1 procs for 1000 steps with 2000 atoms Performance: 9.058 ns/day, 2.650 hours/ns, 104.834 timesteps/s 23.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8474 | 8.8474 | 8.8474 | 0.0 | 92.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32355 | 0.32355 | 0.32355 | 0.0 | 3.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28597 | 0.28597 | 0.28597 | 0.0 | 3.00 Other | | 0.08195 | | | 0.86 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120846 ave 120846 max 120846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120846 Ave neighs/atom = 60.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.173208437651, Press = -1.30638061231616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8501.4475 -8501.4475 -8568.0378 -8568.0378 257.71137 257.71137 23712.697 23712.697 1878.1126 1878.1126 40000 -8503.3773 -8503.3773 -8569.6466 -8569.6466 256.46895 256.46895 23691.241 23691.241 3397.7995 3397.7995 Loop time of 9.65778 on 1 procs for 1000 steps with 2000 atoms Performance: 8.946 ns/day, 2.683 hours/ns, 103.543 timesteps/s 24.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2581 | 9.2581 | 9.2581 | 0.0 | 95.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093953 | 0.093953 | 0.093953 | 0.0 | 0.97 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29282 | 0.29282 | 0.29282 | 0.0 | 3.03 Other | | 0.0129 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120784 ave 120784 max 120784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120784 Ave neighs/atom = 60.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.113088139511, Press = -1.40995044028169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8503.3773 -8503.3773 -8569.6466 -8569.6466 256.46895 256.46895 23691.241 23691.241 3397.7995 3397.7995 41000 -8502.0406 -8502.0406 -8567.5099 -8567.5099 253.37305 253.37305 23698.999 23698.999 3086.5739 3086.5739 Loop time of 9.32611 on 1 procs for 1000 steps with 2000 atoms Performance: 9.264 ns/day, 2.591 hours/ns, 107.226 timesteps/s 23.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8622 | 8.8622 | 8.8622 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092611 | 0.092611 | 0.092611 | 0.0 | 0.99 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2987 | 0.2987 | 0.2987 | 0.0 | 3.20 Other | | 0.07252 | | | 0.78 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3329 ave 3329 max 3329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120888 ave 120888 max 120888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120888 Ave neighs/atom = 60.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.109527803461, Press = -1.41114319002174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8502.0406 -8502.0406 -8567.5099 -8567.5099 253.37305 253.37305 23698.999 23698.999 3086.5739 3086.5739 42000 -8502.2074 -8502.2074 -8567.3834 -8567.3834 252.23816 252.23816 23719.761 23719.761 1449.5145 1449.5145 Loop time of 8.99459 on 1 procs for 1000 steps with 2000 atoms Performance: 9.606 ns/day, 2.498 hours/ns, 111.178 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5026 | 8.5026 | 8.5026 | 0.0 | 94.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091996 | 0.091996 | 0.091996 | 0.0 | 1.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29818 | 0.29818 | 0.29818 | 0.0 | 3.32 Other | | 0.1018 | | | 1.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3300 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120854 ave 120854 max 120854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120854 Ave neighs/atom = 60.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.112973919195, Press = -0.998543631723338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8502.2074 -8502.2074 -8567.3834 -8567.3834 252.23816 252.23816 23719.761 23719.761 1449.5145 1449.5145 43000 -8501.4964 -8501.4964 -8568.2561 -8568.2561 258.36702 258.36702 23723.827 23723.827 1079.1419 1079.1419 Loop time of 8.17364 on 1 procs for 1000 steps with 2000 atoms Performance: 10.571 ns/day, 2.270 hours/ns, 122.345 timesteps/s 26.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7527 | 7.7527 | 7.7527 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11218 | 0.11218 | 0.11218 | 0.0 | 1.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20706 | 0.20706 | 0.20706 | 0.0 | 2.53 Other | | 0.1017 | | | 1.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3316 ave 3316 max 3316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120806 ave 120806 max 120806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120806 Ave neighs/atom = 60.403 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.15588999316, Press = -0.806032678929049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8501.4964 -8501.4964 -8568.2561 -8568.2561 258.36702 258.36702 23723.827 23723.827 1079.1419 1079.1419 44000 -8501.0899 -8501.0899 -8567.647 -8567.647 257.58269 257.58269 23720.786 23720.786 1446.5333 1446.5333 Loop time of 9.25629 on 1 procs for 1000 steps with 2000 atoms Performance: 9.334 ns/day, 2.571 hours/ns, 108.035 timesteps/s 23.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6145 | 8.6145 | 8.6145 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082406 | 0.082406 | 0.082406 | 0.0 | 0.89 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.51765 | 0.51765 | 0.51765 | 0.0 | 5.59 Other | | 0.04168 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3315 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120754 ave 120754 max 120754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120754 Ave neighs/atom = 60.377 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.177772868482, Press = -0.689543734957729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8501.0899 -8501.0899 -8567.647 -8567.647 257.58269 257.58269 23720.786 23720.786 1446.5333 1446.5333 45000 -8504.1569 -8504.1569 -8569.6628 -8569.6628 253.51467 253.51467 23688.121 23688.121 3631.2829 3631.2829 Loop time of 9.13645 on 1 procs for 1000 steps with 2000 atoms Performance: 9.457 ns/day, 2.538 hours/ns, 109.452 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7321 | 8.7321 | 8.7321 | 0.0 | 95.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022476 | 0.022476 | 0.022476 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.36998 | 0.36998 | 0.36998 | 0.0 | 4.05 Other | | 0.01184 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3362 ave 3362 max 3362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120792 ave 120792 max 120792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120792 Ave neighs/atom = 60.396 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.189788962248, Press = -0.570872003124808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8504.1569 -8504.1569 -8569.6628 -8569.6628 253.51467 253.51467 23688.121 23688.121 3631.2829 3631.2829 46000 -8501.9011 -8501.9011 -8566.5507 -8566.5507 250.20053 250.20053 23684.287 23684.287 4352.8738 4352.8738 Loop time of 8.5533 on 1 procs for 1000 steps with 2000 atoms Performance: 10.101 ns/day, 2.376 hours/ns, 116.914 timesteps/s 25.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1197 | 8.1197 | 8.1197 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052966 | 0.052966 | 0.052966 | 0.0 | 0.62 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.36907 | 0.36907 | 0.36907 | 0.0 | 4.31 Other | | 0.01158 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3347 ave 3347 max 3347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120858 ave 120858 max 120858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120858 Ave neighs/atom = 60.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.170014981487, Press = -0.559917978267074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8501.9011 -8501.9011 -8566.5507 -8566.5507 250.20053 250.20053 23684.287 23684.287 4352.8738 4352.8738 47000 -8505.7104 -8505.7104 -8569.198 -8569.198 245.70347 245.70347 23696.551 23696.551 2963.8155 2963.8155 Loop time of 8.21706 on 1 procs for 1000 steps with 2000 atoms Performance: 10.515 ns/day, 2.283 hours/ns, 121.698 timesteps/s 27.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8483 | 7.8483 | 7.8483 | 0.0 | 95.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11318 | 0.11318 | 0.11318 | 0.0 | 1.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24339 | 0.24339 | 0.24339 | 0.0 | 2.96 Other | | 0.01215 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120938 ave 120938 max 120938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120938 Ave neighs/atom = 60.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.103610432499, Press = -0.588517359680459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8505.7104 -8505.7104 -8569.198 -8569.198 245.70347 245.70347 23696.551 23696.551 2963.8155 2963.8155 48000 -8501.7955 -8501.7955 -8567.8175 -8567.8175 255.51206 255.51206 23709.417 23709.417 2207.8846 2207.8846 Loop time of 8.75308 on 1 procs for 1000 steps with 2000 atoms Performance: 9.871 ns/day, 2.431 hours/ns, 114.246 timesteps/s 27.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4139 | 8.4139 | 8.4139 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024343 | 0.024343 | 0.024343 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.30207 | 0.30207 | 0.30207 | 0.0 | 3.45 Other | | 0.01277 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3359 ave 3359 max 3359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120836 ave 120836 max 120836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120836 Ave neighs/atom = 60.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.087348293636, Press = -0.745842134072816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8501.7955 -8501.7955 -8567.8175 -8567.8175 255.51206 255.51206 23709.417 23709.417 2207.8846 2207.8846 49000 -8504.3202 -8504.3202 -8569.2167 -8569.2167 251.15588 251.15588 23715.443 23715.443 1489.4816 1489.4816 Loop time of 8.41177 on 1 procs for 1000 steps with 2000 atoms Performance: 10.271 ns/day, 2.337 hours/ns, 118.881 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0007 | 8.0007 | 8.0007 | 0.0 | 95.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14262 | 0.14262 | 0.14262 | 0.0 | 1.70 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25654 | 0.25654 | 0.25654 | 0.0 | 3.05 Other | | 0.01189 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120776 ave 120776 max 120776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120776 Ave neighs/atom = 60.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.055741253476, Press = -0.637604183418823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8504.3202 -8504.3202 -8569.2167 -8569.2167 251.15588 251.15588 23715.443 23715.443 1489.4816 1489.4816 50000 -8501.4202 -8501.4202 -8566.8734 -8566.8734 253.31047 253.31047 23726.789 23726.789 864.74397 864.74397 Loop time of 7.81891 on 1 procs for 1000 steps with 2000 atoms Performance: 11.050 ns/day, 2.172 hours/ns, 127.895 timesteps/s 28.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1728 | 7.1728 | 7.1728 | 0.0 | 91.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11501 | 0.11501 | 0.11501 | 0.0 | 1.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.44075 | 0.44075 | 0.44075 | 0.0 | 5.64 Other | | 0.09032 | | | 1.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3307 ave 3307 max 3307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120746 ave 120746 max 120746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120746 Ave neighs/atom = 60.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.049286424723, Press = -0.891453891613068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8501.4202 -8501.4202 -8566.8734 -8566.8734 253.31047 253.31047 23726.789 23726.789 864.74397 864.74397 51000 -8502.6516 -8502.6516 -8568.5948 -8568.5948 255.20695 255.20695 23722.451 23722.451 1053.5473 1053.5473 Loop time of 8.69888 on 1 procs for 1000 steps with 2000 atoms Performance: 9.932 ns/day, 2.416 hours/ns, 114.957 timesteps/s 24.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2454 | 8.2454 | 8.2454 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11245 | 0.11245 | 0.11245 | 0.0 | 1.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2392 | 0.2392 | 0.2392 | 0.0 | 2.75 Other | | 0.1017 | | | 1.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3308 ave 3308 max 3308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120742 ave 120742 max 120742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120742 Ave neighs/atom = 60.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.050583651998, Press = -0.975801402058635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8502.6516 -8502.6516 -8568.5948 -8568.5948 255.20695 255.20695 23722.451 23722.451 1053.5473 1053.5473 52000 -8498.8307 -8498.8307 -8568.0288 -8568.0288 267.80395 267.80395 23707.77 23707.77 2481.7232 2481.7232 Loop time of 8.04776 on 1 procs for 1000 steps with 2000 atoms Performance: 10.736 ns/day, 2.235 hours/ns, 124.258 timesteps/s 27.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7348 | 7.7348 | 7.7348 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072904 | 0.072904 | 0.072904 | 0.0 | 0.91 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19825 | 0.19825 | 0.19825 | 0.0 | 2.46 Other | | 0.04181 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3344 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120756 ave 120756 max 120756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120756 Ave neighs/atom = 60.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.093459690795, Press = -1.14435806477352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8498.8307 -8498.8307 -8568.0288 -8568.0288 267.80395 267.80395 23707.77 23707.77 2481.7232 2481.7232 53000 -8501.125 -8501.125 -8566.648 -8566.648 253.58059 253.58059 23688.613 23688.613 4194.8293 4194.8293 Loop time of 8.78268 on 1 procs for 1000 steps with 2000 atoms Performance: 9.838 ns/day, 2.440 hours/ns, 113.860 timesteps/s 25.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2489 | 8.2489 | 8.2489 | 0.0 | 93.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14235 | 0.14235 | 0.14235 | 0.0 | 1.62 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.31943 | 0.31943 | 0.31943 | 0.0 | 3.64 Other | | 0.07196 | | | 0.82 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3319 ave 3319 max 3319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120800 ave 120800 max 120800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120800 Ave neighs/atom = 60.4 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.093404559401, Press = -1.23614318580784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8501.125 -8501.125 -8566.648 -8566.648 253.58059 253.58059 23688.613 23688.613 4194.8293 4194.8293 54000 -8504.4277 -8504.4277 -8568.6138 -8568.6138 248.40689 248.40689 23713.711 23713.711 1666.8089 1666.8089 Loop time of 9.43717 on 1 procs for 1000 steps with 2000 atoms Performance: 9.155 ns/day, 2.621 hours/ns, 105.964 timesteps/s 23.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.914 | 8.914 | 8.914 | 0.0 | 94.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072053 | 0.072053 | 0.072053 | 0.0 | 0.76 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.36926 | 0.36926 | 0.36926 | 0.0 | 3.91 Other | | 0.08172 | | | 0.87 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120846 ave 120846 max 120846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120846 Ave neighs/atom = 60.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.068603591511, Press = -0.843916433263285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8504.4277 -8504.4277 -8568.6138 -8568.6138 248.40689 248.40689 23713.711 23713.711 1666.8089 1666.8089 55000 -8501.4737 -8501.4737 -8567.4988 -8567.4988 255.52378 255.52378 23720.661 23720.661 1449.7166 1449.7166 Loop time of 9.17718 on 1 procs for 1000 steps with 2000 atoms Performance: 9.415 ns/day, 2.549 hours/ns, 108.966 timesteps/s 24.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.553 | 8.553 | 8.553 | 0.0 | 93.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11309 | 0.11309 | 0.11309 | 0.0 | 1.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.45922 | 0.45922 | 0.45922 | 0.0 | 5.00 Other | | 0.05187 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3353 ave 3353 max 3353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120778 ave 120778 max 120778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120778 Ave neighs/atom = 60.389 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.024058497108, Press = -0.668976826969982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8501.4737 -8501.4737 -8567.4988 -8567.4988 255.52378 255.52378 23720.661 23720.661 1449.7166 1449.7166 56000 -8504.8289 -8504.8289 -8569.0967 -8569.0967 248.72281 248.72281 23716.249 23716.249 1492.4543 1492.4543 Loop time of 9.00256 on 1 procs for 1000 steps with 2000 atoms Performance: 9.597 ns/day, 2.501 hours/ns, 111.080 timesteps/s 24.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2701 | 8.2701 | 8.2701 | 0.0 | 91.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1825 | 0.1825 | 0.1825 | 0.0 | 2.03 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.47788 | 0.47788 | 0.47788 | 0.0 | 5.31 Other | | 0.07201 | | | 0.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120746 ave 120746 max 120746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120746 Ave neighs/atom = 60.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.996808186197, Press = -0.612303774901748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8504.8289 -8504.8289 -8569.0967 -8569.0967 248.72281 248.72281 23716.249 23716.249 1492.4543 1492.4543 57000 -8502.5745 -8502.5745 -8567.4587 -8567.4587 251.10858 251.10858 23711.019 23711.019 2249.5379 2249.5379 Loop time of 10.1739 on 1 procs for 1000 steps with 2000 atoms Performance: 8.492 ns/day, 2.826 hours/ns, 98.290 timesteps/s 22.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7765 | 9.7765 | 9.7765 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023247 | 0.023247 | 0.023247 | 0.0 | 0.23 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.36169 | 0.36169 | 0.36169 | 0.0 | 3.56 Other | | 0.01245 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3356 ave 3356 max 3356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120708 ave 120708 max 120708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120708 Ave neighs/atom = 60.354 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.995685287419, Press = -0.532705312249967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8502.5745 -8502.5745 -8567.4587 -8567.4587 251.10858 251.10858 23711.019 23711.019 2249.5379 2249.5379 58000 -8500.7645 -8500.7645 -8566.6326 -8566.6326 254.91627 254.91627 23709.559 23709.559 2492.1844 2492.1844 Loop time of 9.46416 on 1 procs for 1000 steps with 2000 atoms Performance: 9.129 ns/day, 2.629 hours/ns, 105.662 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8302 | 8.8302 | 8.8302 | 0.0 | 93.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17551 | 0.17551 | 0.17551 | 0.0 | 1.85 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.41593 | 0.41593 | 0.41593 | 0.0 | 4.39 Other | | 0.04252 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3315 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120784 ave 120784 max 120784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120784 Ave neighs/atom = 60.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.990116675399, Press = -0.438030939874526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8500.7645 -8500.7645 -8566.6326 -8566.6326 254.91627 254.91627 23709.559 23709.559 2492.1844 2492.1844 59000 -8503.8719 -8503.8719 -8570.117 -8570.117 256.37513 256.37513 23679.916 23679.916 4390.0203 4390.0203 Loop time of 9.15442 on 1 procs for 1000 steps with 2000 atoms Performance: 9.438 ns/day, 2.543 hours/ns, 109.237 timesteps/s 24.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.629 | 8.629 | 8.629 | 0.0 | 94.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052787 | 0.052787 | 0.052787 | 0.0 | 0.58 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.40054 | 0.40054 | 0.40054 | 0.0 | 4.38 Other | | 0.07211 | | | 0.79 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3336 ave 3336 max 3336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120896 ave 120896 max 120896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120896 Ave neighs/atom = 60.448 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 23738.1202868637 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0