# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.850998885929584*${_u_distance} variable latticeconst_converted equal 2.850998885929584*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85099888592958 Lattice spacing in x,y,z = 2.851 2.851 2.851 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.51 28.51 28.51) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000290155 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_656517352485_000-files/b'library.meam' Al Si Mg Cu Fe ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' Fe Reading potential file ./SM_656517352485_000-files/b'library.meam' with DATE: 2012-06-29 Reading potential file ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' with DATE: 2012-06-29 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 23173.4738848457 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4738848457/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4738848457/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4738848457/(1*1*${_u_distance}) variable V0_metal equal 23173.4738848457/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23173.4738848457*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23173.4738848457 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8494.5846 -8494.5846 -8559.9963 -8559.9963 253.15 253.15 23173.474 23173.474 3014.9908 3014.9908 1000 -8432.6768 -8432.6768 -8495.0167 -8495.0167 241.26196 241.26196 23467.497 23467.497 -119.96176 -119.96176 Loop time of 179.054 on 1 procs for 1000 steps with 2000 atoms Performance: 0.483 ns/day, 49.737 hours/ns, 5.585 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.59 | 178.59 | 178.59 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089214 | 0.089214 | 0.089214 | 0.0 | 0.05 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.35951 | 0.35951 | 0.35951 | 0.0 | 0.20 Other | | 0.01269 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136000 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8432.6768 -8432.6768 -8495.0167 -8495.0167 241.26196 241.26196 23467.497 23467.497 -119.96176 -119.96176 2000 -8428.7943 -8428.7943 -8495.6678 -8495.6678 258.80714 258.80714 23439.311 23439.311 2090.8577 2090.8577 Loop time of 164.25 on 1 procs for 1000 steps with 2000 atoms Performance: 0.526 ns/day, 45.625 hours/ns, 6.088 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.6 | 163.6 | 163.6 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20717 | 0.20717 | 0.20717 | 0.0 | 0.13 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.42744 | 0.42744 | 0.42744 | 0.0 | 0.26 Other | | 0.01244 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122646 ave 122646 max 122646 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245292 ave 245292 max 245292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245292 Ave neighs/atom = 122.646 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8428.7943 -8428.7943 -8495.6678 -8495.6678 258.80714 258.80714 23439.311 23439.311 2090.8577 2090.8577 3000 -8433.4256 -8433.4256 -8498.3593 -8498.3593 251.29997 251.29997 23484.727 23484.727 -2040.4867 -2040.4867 Loop time of 164.035 on 1 procs for 1000 steps with 2000 atoms Performance: 0.527 ns/day, 45.565 hours/ns, 6.096 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.42 | 163.42 | 163.42 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1467 | 0.1467 | 0.1467 | 0.0 | 0.09 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.42657 | 0.42657 | 0.42657 | 0.0 | 0.26 Other | | 0.04237 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122871 ave 122871 max 122871 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245742 ave 245742 max 245742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245742 Ave neighs/atom = 122.871 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8433.4256 -8433.4256 -8498.3593 -8498.3593 251.29997 251.29997 23484.727 23484.727 -2040.4867 -2040.4867 4000 -8429.1859 -8429.1859 -8496.2095 -8496.2095 259.38829 259.38829 23456.762 23456.762 601.52285 601.52285 Loop time of 164.225 on 1 procs for 1000 steps with 2000 atoms Performance: 0.526 ns/day, 45.618 hours/ns, 6.089 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.59 | 163.59 | 163.59 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086693 | 0.086693 | 0.086693 | 0.0 | 0.05 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.41784 | 0.41784 | 0.41784 | 0.0 | 0.25 Other | | 0.1323 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122471 ave 122471 max 122471 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244942 ave 244942 max 244942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244942 Ave neighs/atom = 122.471 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8429.1859 -8429.1859 -8496.2095 -8496.2095 259.38829 259.38829 23456.762 23456.762 601.52285 601.52285 5000 -8432.3249 -8432.3249 -8497.8671 -8497.8671 253.65499 253.65499 23443.959 23443.959 1134.5038 1134.5038 Loop time of 162.327 on 1 procs for 1000 steps with 2000 atoms Performance: 0.532 ns/day, 45.091 hours/ns, 6.160 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.81 | 161.81 | 161.81 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11631 | 0.11631 | 0.11631 | 0.0 | 0.07 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.35601 | 0.35601 | 0.35601 | 0.0 | 0.22 Other | | 0.042 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122751 ave 122751 max 122751 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245502 ave 245502 max 245502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245502 Ave neighs/atom = 122.751 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 250.86941583559, Press = -465.164508552161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8432.3249 -8432.3249 -8497.8671 -8497.8671 253.65499 253.65499 23443.959 23443.959 1134.5038 1134.5038 6000 -8435.0227 -8435.0227 -8499.7257 -8499.7257 250.40739 250.40739 23458.354 23458.354 -659.29338 -659.29338 Loop time of 156.035 on 1 procs for 1000 steps with 2000 atoms Performance: 0.554 ns/day, 43.343 hours/ns, 6.409 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.5 | 155.5 | 155.5 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14643 | 0.14643 | 0.14643 | 0.0 | 0.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.32082 | 0.32082 | 0.32082 | 0.0 | 0.21 Other | | 0.0722 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122855 ave 122855 max 122855 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245710 ave 245710 max 245710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245710 Ave neighs/atom = 122.855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.824215861045, Press = -79.7230933240256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8435.0227 -8435.0227 -8499.7257 -8499.7257 250.40739 250.40739 23458.354 23458.354 -659.29338 -659.29338 7000 -8430.3042 -8430.3042 -8496.2978 -8496.2978 255.40229 255.40229 23494.685 23494.685 -2079.1169 -2079.1169 Loop time of 151.064 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.962 hours/ns, 6.620 timesteps/s 26.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.52 | 150.52 | 150.52 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066081 | 0.066081 | 0.066081 | 0.0 | 0.04 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.46089 | 0.46089 | 0.46089 | 0.0 | 0.31 Other | | 0.01212 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122625 ave 122625 max 122625 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245250 ave 245250 max 245250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245250 Ave neighs/atom = 122.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.139333894415, Press = 4.02548104516743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8430.3042 -8430.3042 -8496.2978 -8496.2978 255.40229 255.40229 23494.685 23494.685 -2079.1169 -2079.1169 8000 -8433.7349 -8433.7349 -8497.5382 -8497.5382 246.92566 246.92566 23442.649 23442.649 1279.4129 1279.4129 Loop time of 150.751 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.875 hours/ns, 6.633 timesteps/s 26.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.35 | 150.35 | 150.35 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10631 | 0.10631 | 0.10631 | 0.0 | 0.07 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25341 | 0.25341 | 0.25341 | 0.0 | 0.17 Other | | 0.042 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122418 ave 122418 max 122418 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244836 ave 244836 max 244836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244836 Ave neighs/atom = 122.418 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.869508681522, Press = -4.01098176598264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8433.7349 -8433.7349 -8497.5382 -8497.5382 246.92566 246.92566 23442.649 23442.649 1279.4129 1279.4129 9000 -8430.0672 -8430.0672 -8495.5638 -8495.5638 253.47863 253.47863 23463.484 23463.484 377.72001 377.72001 Loop time of 140.603 on 1 procs for 1000 steps with 2000 atoms Performance: 0.614 ns/day, 39.056 hours/ns, 7.112 timesteps/s 28.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.02 | 140.02 | 140.02 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13115 | 0.13115 | 0.13115 | 0.0 | 0.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.38234 | 0.38234 | 0.38234 | 0.0 | 0.27 Other | | 0.072 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122820 ave 122820 max 122820 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245640 ave 245640 max 245640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245640 Ave neighs/atom = 122.82 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.4903625157, Press = -9.0625392900255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8430.0672 -8430.0672 -8495.5638 -8495.5638 253.47863 253.47863 23463.484 23463.484 377.72001 377.72001 10000 -8429.2275 -8429.2275 -8495.7838 -8495.7838 257.57977 257.57977 23470.382 23470.382 -234.63478 -234.63478 Loop time of 135.28 on 1 procs for 1000 steps with 2000 atoms Performance: 0.639 ns/day, 37.578 hours/ns, 7.392 timesteps/s 29.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.94 | 134.94 | 134.94 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10617 | 0.10617 | 0.10617 | 0.0 | 0.08 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.19001 | 0.19001 | 0.19001 | 0.0 | 0.14 Other | | 0.04191 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122663 ave 122663 max 122663 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245326 ave 245326 max 245326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245326 Ave neighs/atom = 122.663 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.808577759365, Press = -12.7609552667573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8429.2275 -8429.2275 -8495.7838 -8495.7838 257.57977 257.57977 23470.382 23470.382 -234.63478 -234.63478 11000 -8432.0374 -8432.0374 -8497.0824 -8497.0824 251.73072 251.73072 23485.636 23485.636 -1917.8412 -1917.8412 Loop time of 124.737 on 1 procs for 1000 steps with 2000 atoms Performance: 0.693 ns/day, 34.649 hours/ns, 8.017 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.36 | 124.36 | 124.36 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11292 | 0.11292 | 0.11292 | 0.0 | 0.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23015 | 0.23015 | 0.23015 | 0.0 | 0.18 Other | | 0.03181 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122614 ave 122614 max 122614 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245228 ave 245228 max 245228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245228 Ave neighs/atom = 122.614 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.963473269158, Press = 3.14205036658635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8432.0374 -8432.0374 -8497.0824 -8497.0824 251.73072 251.73072 23485.636 23485.636 -1917.8412 -1917.8412 12000 -8428.4443 -8428.4443 -8495.6828 -8495.6828 260.21975 260.21975 23418.315 23418.315 3664.0841 3664.0841 Loop time of 115.61 on 1 procs for 1000 steps with 2000 atoms Performance: 0.747 ns/day, 32.114 hours/ns, 8.650 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.13 | 115.13 | 115.13 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045843 | 0.045843 | 0.045843 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.41981 | 0.41981 | 0.41981 | 0.0 | 0.36 Other | | 0.01195 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122398 ave 122398 max 122398 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244796 ave 244796 max 244796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244796 Ave neighs/atom = 122.398 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.118256988403, Press = -0.383551858406265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8428.4443 -8428.4443 -8495.6828 -8495.6828 260.21975 260.21975 23418.315 23418.315 3664.0841 3664.0841 13000 -8430.6129 -8430.6129 -8496.5115 -8496.5115 255.03454 255.03454 23465.108 23465.108 -244.99827 -244.99827 Loop time of 113.049 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.403 hours/ns, 8.846 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.67 | 112.67 | 112.67 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025655 | 0.025655 | 0.025655 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27977 | 0.27977 | 0.27977 | 0.0 | 0.25 Other | | 0.07184 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123081 ave 123081 max 123081 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246162 ave 246162 max 246162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246162 Ave neighs/atom = 123.081 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.966913546841, Press = -10.3594643341627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8430.6129 -8430.6129 -8496.5115 -8496.5115 255.03454 255.03454 23465.108 23465.108 -244.99827 -244.99827 14000 -8435.0816 -8435.0816 -8497.5267 -8497.5267 241.66897 241.66897 23476.85 23476.85 -1468.1414 -1468.1414 Loop time of 105.089 on 1 procs for 1000 steps with 2000 atoms Performance: 0.822 ns/day, 29.191 hours/ns, 9.516 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.84 | 104.84 | 104.84 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045809 | 0.045809 | 0.045809 | 0.0 | 0.04 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15019 | 0.15019 | 0.15019 | 0.0 | 0.14 Other | | 0.05194 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122704 ave 122704 max 122704 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245408 ave 245408 max 245408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245408 Ave neighs/atom = 122.704 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.878953411413, Press = -4.48674434955475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8435.0816 -8435.0816 -8497.5267 -8497.5267 241.66897 241.66897 23476.85 23476.85 -1468.1414 -1468.1414 15000 -8429.6822 -8429.6822 -8497.341 -8497.341 261.84652 261.84652 23450.667 23450.667 734.0309 734.0309 Loop time of 102.783 on 1 procs for 1000 steps with 2000 atoms Performance: 0.841 ns/day, 28.551 hours/ns, 9.729 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.37 | 102.37 | 102.37 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085813 | 0.085813 | 0.085813 | 0.0 | 0.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29037 | 0.29037 | 0.29037 | 0.0 | 0.28 Other | | 0.03188 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122527 ave 122527 max 122527 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245054 ave 245054 max 245054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245054 Ave neighs/atom = 122.527 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.718025197272, Press = 2.69807202633421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8429.6822 -8429.6822 -8497.341 -8497.341 261.84652 261.84652 23450.667 23450.667 734.0309 734.0309 16000 -8432.1461 -8432.1461 -8496.2711 -8496.2711 248.17007 248.17007 23435.444 23435.444 2105.9301 2105.9301 Loop time of 102.154 on 1 procs for 1000 steps with 2000 atoms Performance: 0.846 ns/day, 28.376 hours/ns, 9.789 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.67 | 101.67 | 101.67 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12605 | 0.12605 | 0.12605 | 0.0 | 0.12 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.33 | 0.33 | 0.33 | 0.0 | 0.32 Other | | 0.03175 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122799 ave 122799 max 122799 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245598 ave 245598 max 245598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245598 Ave neighs/atom = 122.799 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.644717187634, Press = -5.49719024265604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8432.1461 -8432.1461 -8496.2711 -8496.2711 248.17007 248.17007 23435.444 23435.444 2105.9301 2105.9301 17000 -8434.3867 -8434.3867 -8499.484 -8499.484 251.93338 251.93338 23477.509 23477.509 -1973.4883 -1973.4883 Loop time of 102.289 on 1 procs for 1000 steps with 2000 atoms Performance: 0.845 ns/day, 28.414 hours/ns, 9.776 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.93 | 101.93 | 101.93 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065999 | 0.065999 | 0.065999 | 0.0 | 0.06 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.26008 | 0.26008 | 0.26008 | 0.0 | 0.25 Other | | 0.03181 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122945 ave 122945 max 122945 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245890 ave 245890 max 245890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245890 Ave neighs/atom = 122.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.700347335359, Press = -4.49967021285412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8434.3867 -8434.3867 -8499.484 -8499.484 251.93338 251.93338 23477.509 23477.509 -1973.4883 -1973.4883 18000 -8430.2511 -8430.2511 -8497.0877 -8497.0877 258.66446 258.66446 23455.854 23455.854 439.29882 439.29882 Loop time of 100.978 on 1 procs for 1000 steps with 2000 atoms Performance: 0.856 ns/day, 28.049 hours/ns, 9.903 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.65 | 100.65 | 100.65 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066076 | 0.066076 | 0.066076 | 0.0 | 0.07 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.25027 | 0.25027 | 0.25027 | 0.0 | 0.25 Other | | 0.01194 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122550 ave 122550 max 122550 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245100 ave 245100 max 245100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245100 Ave neighs/atom = 122.55 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.56672779965, Press = -0.87079293047901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8430.2511 -8430.2511 -8497.0877 -8497.0877 258.66446 258.66446 23455.854 23455.854 439.29882 439.29882 19000 -8435.1833 -8435.1833 -8497.4898 -8497.4898 241.13263 241.13263 23438.688 23438.688 1482.415 1482.415 Loop time of 101.23 on 1 procs for 1000 steps with 2000 atoms Performance: 0.854 ns/day, 28.119 hours/ns, 9.879 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.93 | 100.93 | 100.93 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076312 | 0.076312 | 0.076312 | 0.0 | 0.08 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21593 | 0.21593 | 0.21593 | 0.0 | 0.21 Other | | 0.01199 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122746 ave 122746 max 122746 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245492 ave 245492 max 245492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245492 Ave neighs/atom = 122.746 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.496555872934, Press = -2.73643253262968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8435.1833 -8435.1833 -8497.4898 -8497.4898 241.13263 241.13263 23438.688 23438.688 1482.415 1482.415 20000 -8430.4741 -8430.4741 -8496.359 -8496.359 254.98141 254.98141 23494.784 23494.784 -2308.5796 -2308.5796 Loop time of 96.1631 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.712 hours/ns, 10.399 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.895 | 95.895 | 95.895 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06584 | 0.06584 | 0.06584 | 0.0 | 0.07 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16993 | 0.16993 | 0.16993 | 0.0 | 0.18 Other | | 0.03186 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122951 ave 122951 max 122951 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245902 ave 245902 max 245902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245902 Ave neighs/atom = 122.951 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.481318746391, Press = -4.9777592943555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8430.4741 -8430.4741 -8496.359 -8496.359 254.98141 254.98141 23494.784 23494.784 -2308.5796 -2308.5796 21000 -8432.7802 -8432.7802 -8496.5931 -8496.5931 246.96244 246.96244 23450.756 23450.756 834.59374 834.59374 Loop time of 87.6598 on 1 procs for 1000 steps with 2000 atoms Performance: 0.986 ns/day, 24.350 hours/ns, 11.408 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.473 | 87.473 | 87.473 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025448 | 0.025448 | 0.025448 | 0.0 | 0.03 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14941 | 0.14941 | 0.14941 | 0.0 | 0.17 Other | | 0.01204 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122430 ave 122430 max 122430 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244860 ave 244860 max 244860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244860 Ave neighs/atom = 122.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.5184399577, Press = 1.34228932002539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8432.7802 -8432.7802 -8496.5931 -8496.5931 246.96244 246.96244 23450.756 23450.756 834.59374 834.59374 22000 -8429.8208 -8429.8208 -8494.7107 -8494.7107 251.13054 251.13054 23429.065 23429.065 2894.4045 2894.4045 Loop time of 83.8808 on 1 procs for 1000 steps with 2000 atoms Performance: 1.030 ns/day, 23.300 hours/ns, 11.922 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.714 | 83.714 | 83.714 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025671 | 0.025671 | 0.025671 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12908 | 0.12908 | 0.12908 | 0.0 | 0.15 Other | | 0.01161 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122736 ave 122736 max 122736 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245472 ave 245472 max 245472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245472 Ave neighs/atom = 122.736 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.616955405203, Press = -4.2806130057258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8429.8208 -8429.8208 -8494.7107 -8494.7107 251.13054 251.13054 23429.065 23429.065 2894.4045 2894.4045 23000 -8430.494 -8430.494 -8495.8832 -8495.8832 253.06299 253.06299 23484.412 23484.412 -1439.0273 -1439.0273 Loop time of 81.2479 on 1 procs for 1000 steps with 2000 atoms Performance: 1.063 ns/day, 22.569 hours/ns, 12.308 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.007 | 81.007 | 81.007 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047007 | 0.047007 | 0.047007 | 0.0 | 0.06 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16159 | 0.16159 | 0.16159 | 0.0 | 0.20 Other | | 0.03188 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4152 ave 4152 max 4152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123005 ave 123005 max 123005 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246010 ave 246010 max 246010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246010 Ave neighs/atom = 123.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.71641981572, Press = -3.36270965898274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8430.494 -8430.494 -8495.8832 -8495.8832 253.06299 253.06299 23484.412 23484.412 -1439.0273 -1439.0273 24000 -8430.6483 -8430.6483 -8494.9264 -8494.9264 248.76275 248.76275 23465.349 23465.349 151.2747 151.2747 Loop time of 80.686 on 1 procs for 1000 steps with 2000 atoms Performance: 1.071 ns/day, 22.413 hours/ns, 12.394 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.436 | 80.436 | 80.436 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053963 | 0.053963 | 0.053963 | 0.0 | 0.07 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16368 | 0.16368 | 0.16368 | 0.0 | 0.20 Other | | 0.03205 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122499 ave 122499 max 122499 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244998 ave 244998 max 244998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244998 Ave neighs/atom = 122.499 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.898362341191, Press = 0.535535844888292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8430.6483 -8430.6483 -8494.9264 -8494.9264 248.76275 248.76275 23465.349 23465.349 151.2747 151.2747 25000 -8430.8383 -8430.8383 -8496.3698 -8496.3698 253.61347 253.61347 23453.912 23453.912 600.08622 600.08622 Loop time of 72.3675 on 1 procs for 1000 steps with 2000 atoms Performance: 1.194 ns/day, 20.102 hours/ns, 13.818 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.12 | 72.12 | 72.12 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025747 | 0.025747 | 0.025747 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19013 | 0.19013 | 0.19013 | 0.0 | 0.26 Other | | 0.03193 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122760 ave 122760 max 122760 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245520 ave 245520 max 245520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245520 Ave neighs/atom = 122.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.904540694071, Press = -2.01508690818339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8430.8383 -8430.8383 -8496.3698 -8496.3698 253.61347 253.61347 23453.912 23453.912 600.08622 600.08622 26000 -8433.7831 -8433.7831 -8496.3803 -8496.3803 242.25785 242.25785 23462.578 23462.578 -77.085589 -77.085589 Loop time of 74.5065 on 1 procs for 1000 steps with 2000 atoms Performance: 1.160 ns/day, 20.696 hours/ns, 13.422 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.258 | 74.258 | 74.258 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065587 | 0.065587 | 0.065587 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17079 | 0.17079 | 0.17079 | 0.0 | 0.23 Other | | 0.01187 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122770 ave 122770 max 122770 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245540 ave 245540 max 245540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245540 Ave neighs/atom = 122.77 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.879003548105, Press = -1.90862183508737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8433.7831 -8433.7831 -8496.3803 -8496.3803 242.25785 242.25785 23462.578 23462.578 -77.085589 -77.085589 27000 -8430.4709 -8430.4709 -8494.7138 -8494.7138 248.62658 248.62658 23468.065 23468.065 110.22823 110.22823 Loop time of 71.1969 on 1 procs for 1000 steps with 2000 atoms Performance: 1.214 ns/day, 19.777 hours/ns, 14.046 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.869 | 70.869 | 70.869 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0656 | 0.0656 | 0.0656 | 0.0 | 0.09 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21062 | 0.21062 | 0.21062 | 0.0 | 0.30 Other | | 0.05191 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151 ave 4151 max 4151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122676 ave 122676 max 122676 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245352 ave 245352 max 245352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245352 Ave neighs/atom = 122.676 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.816807725602, Press = -0.710077757245213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8430.4709 -8430.4709 -8494.7138 -8494.7138 248.62658 248.62658 23468.065 23468.065 110.22823 110.22823 28000 -8431.8002 -8431.8002 -8499.3627 -8499.3627 261.47379 261.47379 23441.544 23441.544 1066.7053 1066.7053 Loop time of 75.7804 on 1 procs for 1000 steps with 2000 atoms Performance: 1.140 ns/day, 21.050 hours/ns, 13.196 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.553 | 75.553 | 75.553 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045634 | 0.045634 | 0.045634 | 0.0 | 0.06 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16964 | 0.16964 | 0.16964 | 0.0 | 0.22 Other | | 0.01175 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143 ave 4143 max 4143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122572 ave 122572 max 122572 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245144 ave 245144 max 245144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245144 Ave neighs/atom = 122.572 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.778018648951, Press = -3.45763169585191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8431.8002 -8431.8002 -8499.3627 -8499.3627 261.47379 261.47379 23441.544 23441.544 1066.7053 1066.7053 29000 -8429.6669 -8429.6669 -8496.1247 -8496.1247 257.19866 257.19866 23502.739 23502.739 -2832.6958 -2832.6958 Loop time of 79.8677 on 1 procs for 1000 steps with 2000 atoms Performance: 1.082 ns/day, 22.185 hours/ns, 12.521 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.62 | 79.62 | 79.62 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045387 | 0.045387 | 0.045387 | 0.0 | 0.06 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19021 | 0.19021 | 0.19021 | 0.0 | 0.24 Other | | 0.01167 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122824 ave 122824 max 122824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245648 ave 245648 max 245648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245648 Ave neighs/atom = 122.824 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.827062014712, Press = -0.898158474683157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8429.6669 -8429.6669 -8496.1247 -8496.1247 257.19866 257.19866 23502.739 23502.739 -2832.6958 -2832.6958 30000 -8431.7154 -8431.7154 -8498.2917 -8498.2917 257.65693 257.65693 23458.642 23458.642 -304.05976 -304.05976 Loop time of 79.4075 on 1 procs for 1000 steps with 2000 atoms Performance: 1.088 ns/day, 22.058 hours/ns, 12.593 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.121 | 79.121 | 79.121 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045521 | 0.045521 | 0.045521 | 0.0 | 0.06 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22906 | 0.22906 | 0.22906 | 0.0 | 0.29 Other | | 0.01152 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122304 ave 122304 max 122304 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244608 ave 244608 max 244608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244608 Ave neighs/atom = 122.304 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.866542761842, Press = -1.28831288078789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8431.7154 -8431.7154 -8498.2917 -8498.2917 257.65693 257.65693 23458.642 23458.642 -304.05976 -304.05976 31000 -8428.6113 -8428.6113 -8494.0229 -8494.0229 253.14984 253.14984 23470.962 23470.962 61.39767 61.39767 Loop time of 79.5326 on 1 procs for 1000 steps with 2000 atoms Performance: 1.086 ns/day, 22.092 hours/ns, 12.573 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.266 | 79.266 | 79.266 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02528 | 0.02528 | 0.02528 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22978 | 0.22978 | 0.22978 | 0.0 | 0.29 Other | | 0.01155 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4148 ave 4148 max 4148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122709 ave 122709 max 122709 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245418 ave 245418 max 245418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245418 Ave neighs/atom = 122.709 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.963602059682, Press = -1.74567079373265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8428.6113 -8428.6113 -8494.0229 -8494.0229 253.14984 253.14984 23470.962 23470.962 61.39767 61.39767 32000 -8431.6448 -8431.6448 -8497.4246 -8497.4246 254.57465 254.57465 23437.401 23437.401 1763.4318 1763.4318 Loop time of 79.7617 on 1 procs for 1000 steps with 2000 atoms Performance: 1.083 ns/day, 22.156 hours/ns, 12.537 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.536 | 79.536 | 79.536 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045424 | 0.045424 | 0.045424 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.149 | 0.149 | 0.149 | 0.0 | 0.19 Other | | 0.03167 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122723 ave 122723 max 122723 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245446 ave 245446 max 245446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245446 Ave neighs/atom = 122.723 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.060628837647, Press = 0.23061429294765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8431.6448 -8431.6448 -8497.4246 -8497.4246 254.57465 254.57465 23437.401 23437.401 1763.4318 1763.4318 33000 -8428.5827 -8428.5827 -8493.9734 -8493.9734 253.06881 253.06881 23457.414 23457.414 1359.2003 1359.2003 Loop time of 71.7867 on 1 procs for 1000 steps with 2000 atoms Performance: 1.204 ns/day, 19.941 hours/ns, 13.930 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.569 | 71.569 | 71.569 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047057 | 0.047057 | 0.047057 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13918 | 0.13918 | 0.13918 | 0.0 | 0.19 Other | | 0.0316 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122951 ave 122951 max 122951 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245902 ave 245902 max 245902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245902 Ave neighs/atom = 122.951 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.098758485993, Press = -2.80273871440574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8428.5827 -8428.5827 -8493.9734 -8493.9734 253.06881 253.06881 23457.414 23457.414 1359.2003 1359.2003 34000 -8432.8197 -8432.8197 -8497.187 -8497.187 249.10798 249.10798 23490.346 23490.346 -2112.6223 -2112.6223 Loop time of 75.7651 on 1 procs for 1000 steps with 2000 atoms Performance: 1.140 ns/day, 21.046 hours/ns, 13.199 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.418 | 75.418 | 75.418 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045313 | 0.045313 | 0.045313 | 0.0 | 0.06 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.28967 | 0.28967 | 0.28967 | 0.0 | 0.38 Other | | 0.01171 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143 ave 4143 max 4143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122778 ave 122778 max 122778 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245556 ave 245556 max 245556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245556 Ave neighs/atom = 122.778 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.147485689924, Press = -1.77787883182095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8432.8197 -8432.8197 -8497.187 -8497.187 249.10798 249.10798 23490.346 23490.346 -2112.6223 -2112.6223 35000 -8429.2258 -8429.2258 -8494.2875 -8494.2875 251.7953 251.7953 23465.112 23465.112 552.58902 552.58902 Loop time of 69.9587 on 1 procs for 1000 steps with 2000 atoms Performance: 1.235 ns/day, 19.433 hours/ns, 14.294 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.712 | 69.712 | 69.712 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025372 | 0.025372 | 0.025372 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20933 | 0.20933 | 0.20933 | 0.0 | 0.30 Other | | 0.01153 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122303 ave 122303 max 122303 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244606 ave 244606 max 244606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244606 Ave neighs/atom = 122.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.176070296216, Press = 0.895651652298587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8429.2258 -8429.2258 -8494.2875 -8494.2875 251.7953 251.7953 23465.112 23465.112 552.58902 552.58902 36000 -8432.3052 -8432.3052 -8496.118 -8496.118 246.96197 246.96197 23407.34 23407.34 4479.1771 4479.1771 Loop time of 70.3706 on 1 procs for 1000 steps with 2000 atoms Performance: 1.228 ns/day, 19.547 hours/ns, 14.210 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.165 | 70.165 | 70.165 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044942 | 0.044942 | 0.044942 | 0.0 | 0.06 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.1489 | 0.1489 | 0.1489 | 0.0 | 0.21 Other | | 0.01147 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122631 ave 122631 max 122631 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245262 ave 245262 max 245262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245262 Ave neighs/atom = 122.631 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.138659957147, Press = -2.03459158177547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8432.3052 -8432.3052 -8496.118 -8496.118 246.96197 246.96197 23407.34 23407.34 4479.1771 4479.1771 37000 -8430.1868 -8430.1868 -8494.8589 -8494.8589 250.28772 250.28772 23493.445 23493.445 -1718.6652 -1718.6652 Loop time of 67.2783 on 1 procs for 1000 steps with 2000 atoms Performance: 1.284 ns/day, 18.688 hours/ns, 14.864 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.072 | 67.072 | 67.072 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025221 | 0.025221 | 0.025221 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14919 | 0.14919 | 0.14919 | 0.0 | 0.22 Other | | 0.03148 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4141 ave 4141 max 4141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123218 ave 123218 max 123218 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246436 ave 246436 max 246436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246436 Ave neighs/atom = 123.218 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.086131465143, Press = -2.00200957905339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8430.1868 -8430.1868 -8494.8589 -8494.8589 250.28772 250.28772 23493.445 23493.445 -1718.6652 -1718.6652 38000 -8434.5639 -8434.5639 -8497.5132 -8497.5132 243.62048 243.62048 23455.69 23455.69 239.7304 239.7304 Loop time of 68.7479 on 1 procs for 1000 steps with 2000 atoms Performance: 1.257 ns/day, 19.097 hours/ns, 14.546 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.552 | 68.552 | 68.552 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025366 | 0.025366 | 0.025366 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10915 | 0.10915 | 0.10915 | 0.0 | 0.16 Other | | 0.06151 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122356 ave 122356 max 122356 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244712 ave 244712 max 244712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244712 Ave neighs/atom = 122.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.051475714688, Press = 0.340621250584934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8434.5639 -8434.5639 -8497.5132 -8497.5132 243.62048 243.62048 23455.69 23455.69 239.7304 239.7304 39000 -8429.6344 -8429.6344 -8495.7867 -8495.7867 256.01607 256.01607 23451.336 23451.336 981.34032 981.34032 Loop time of 75.2848 on 1 procs for 1000 steps with 2000 atoms Performance: 1.148 ns/day, 20.912 hours/ns, 13.283 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.079 | 75.079 | 75.079 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065193 | 0.065193 | 0.065193 | 0.0 | 0.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.088939 | 0.088939 | 0.088939 | 0.0 | 0.12 Other | | 0.05164 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122742 ave 122742 max 122742 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245484 ave 245484 max 245484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245484 Ave neighs/atom = 122.742 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.02271495853, Press = -2.04941667180052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8429.6344 -8429.6344 -8495.7867 -8495.7867 256.01607 256.01607 23451.336 23451.336 981.34032 981.34032 40000 -8434.5855 -8434.5855 -8498.2373 -8498.2373 246.33928 246.33928 23471.661 23471.661 -1241.3923 -1241.3923 Loop time of 74.6772 on 1 procs for 1000 steps with 2000 atoms Performance: 1.157 ns/day, 20.744 hours/ns, 13.391 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.431 | 74.431 | 74.431 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025041 | 0.025041 | 0.025041 | 0.0 | 0.03 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18908 | 0.18908 | 0.18908 | 0.0 | 0.25 Other | | 0.03163 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122793 ave 122793 max 122793 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245586 ave 245586 max 245586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245586 Ave neighs/atom = 122.793 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.988635799963, Press = -1.19135833284921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8434.5855 -8434.5855 -8498.2373 -8498.2373 246.33928 246.33928 23471.661 23471.661 -1241.3923 -1241.3923 41000 -8430.9173 -8430.9173 -8495.9482 -8495.9482 251.67608 251.67608 23445.331 23445.331 1515.2583 1515.2583 Loop time of 72.8669 on 1 procs for 1000 steps with 2000 atoms Performance: 1.186 ns/day, 20.241 hours/ns, 13.724 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.64 | 72.64 | 72.64 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025244 | 0.025244 | 0.025244 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19012 | 0.19012 | 0.19012 | 0.0 | 0.26 Other | | 0.01168 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122645 ave 122645 max 122645 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245290 ave 245290 max 245290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245290 Ave neighs/atom = 122.645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" 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 23462.979130428 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0