# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.518121123313904*${_u_distance} variable latticeconst_converted equal 3.518121123313904*1 lattice fcc ${latticeconst_converted} lattice fcc 3.5181211233139 Lattice spacing in x,y,z = 3.51812 3.51812 3.51812 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.1812 35.1812 35.1812) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00050211 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevKramerHao_2012_NiZr__MO_149104665840_005 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43544.4051709683 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43544.4051709683/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43544.4051709683/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43544.4051709683/(1*1*${_u_distance}) variable V0_metal equal 43544.4051709683/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43544.4051709683*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43544.4051709683 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17400.841 -17400.841 -17542.035 -17542.035 273.15 273.15 43544.405 43544.405 3463.42 3463.42 1000 -17254.412 -17254.412 -17395.842 -17395.842 273.60515 273.60515 43801.881 43801.881 2493.6478 2493.6478 Loop time of 79.2675 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.019 hours/ns, 12.616 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.59 | 78.59 | 78.59 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18653 | 0.18653 | 0.18653 | 0.0 | 0.24 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.44832 | 0.44832 | 0.44832 | 0.0 | 0.57 Other | | 0.04277 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17254.412 -17254.412 -17395.842 -17395.842 273.60515 273.60515 43801.881 43801.881 2493.6478 2493.6478 2000 -17262.059 -17262.059 -17400.778 -17400.778 268.36069 268.36069 43839.425 43839.425 601.85718 601.85718 Loop time of 83.7176 on 1 procs for 1000 steps with 4000 atoms Performance: 1.032 ns/day, 23.255 hours/ns, 11.945 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.138 | 83.138 | 83.138 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14803 | 0.14803 | 0.14803 | 0.0 | 0.18 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.3486 | 0.3486 | 0.3486 | 0.0 | 0.42 Other | | 0.08288 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33326e+06 ave 1.33326e+06 max 1.33326e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1333256 Ave neighs/atom = 333.314 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17262.059 -17262.059 -17400.778 -17400.778 268.36069 268.36069 43839.425 43839.425 601.85718 601.85718 3000 -17262.118 -17262.118 -17401.93 -17401.93 270.47502 270.47502 43859.595 43859.595 -294.70867 -294.70867 Loop time of 89.8616 on 1 procs for 1000 steps with 4000 atoms Performance: 0.961 ns/day, 24.962 hours/ns, 11.128 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.145 | 89.145 | 89.145 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2337 | 0.2337 | 0.2337 | 0.0 | 0.26 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.39964 | 0.39964 | 0.39964 | 0.0 | 0.44 Other | | 0.08309 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33096e+06 ave 1.33096e+06 max 1.33096e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330964 Ave neighs/atom = 332.741 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17262.118 -17262.118 -17401.93 -17401.93 270.47502 270.47502 43859.595 43859.595 -294.70867 -294.70867 4000 -17258.636 -17258.636 -17397.444 -17397.444 268.53371 268.53371 43902.158 43902.158 -1575.1924 -1575.1924 Loop time of 90.623 on 1 procs for 1000 steps with 4000 atoms Performance: 0.953 ns/day, 25.173 hours/ns, 11.035 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.912 | 89.912 | 89.912 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20817 | 0.20817 | 0.20817 | 0.0 | 0.23 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.45965 | 0.45965 | 0.45965 | 0.0 | 0.51 Other | | 0.04309 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32905e+06 ave 1.32905e+06 max 1.32905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329050 Ave neighs/atom = 332.262 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17258.636 -17258.636 -17397.444 -17397.444 268.53371 268.53371 43902.158 43902.158 -1575.1924 -1575.1924 5000 -17263.358 -17263.358 -17403.851 -17403.851 271.79267 271.79267 43899.918 43899.918 -1817.5546 -1817.5546 Loop time of 90.3732 on 1 procs for 1000 steps with 4000 atoms Performance: 0.956 ns/day, 25.104 hours/ns, 11.065 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.566 | 89.566 | 89.566 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25834 | 0.25834 | 0.25834 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43288 | 0.43288 | 0.43288 | 0.0 | 0.48 Other | | 0.1162 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32846e+06 ave 1.32846e+06 max 1.32846e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328464 Ave neighs/atom = 332.116 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.123086093583, Press = 256.38490065433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17263.358 -17263.358 -17403.851 -17403.851 271.79267 271.79267 43899.918 43899.918 -1817.5546 -1817.5546 6000 -17259.183 -17259.183 -17400.18 -17400.18 272.76855 272.76855 43886.15 43886.15 -1104.7365 -1104.7365 Loop time of 87.0089 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.169 hours/ns, 11.493 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.289 | 86.289 | 86.289 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20815 | 0.20815 | 0.20815 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42825 | 0.42825 | 0.42825 | 0.0 | 0.49 Other | | 0.08306 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32728e+06 ave 1.32728e+06 max 1.32728e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327278 Ave neighs/atom = 331.82 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.663980016248, Press = 27.2484201830878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17259.183 -17259.183 -17400.18 -17400.18 272.76855 272.76855 43886.15 43886.15 -1104.7365 -1104.7365 7000 -17264.002 -17264.002 -17401.087 -17401.087 265.20171 265.20171 43903.128 43903.128 -1934.9569 -1934.9569 Loop time of 85.1672 on 1 procs for 1000 steps with 4000 atoms Performance: 1.014 ns/day, 23.658 hours/ns, 11.742 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.613 | 84.613 | 84.613 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22754 | 0.22754 | 0.22754 | 0.0 | 0.27 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28397 | 0.28397 | 0.28397 | 0.0 | 0.33 Other | | 0.04295 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32839e+06 ave 1.32839e+06 max 1.32839e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328386 Ave neighs/atom = 332.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.991699107989, Press = -5.0205715111215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17264.002 -17264.002 -17401.087 -17401.087 265.20171 265.20171 43903.128 43903.128 -1934.9569 -1934.9569 8000 -17260.392 -17260.392 -17398.786 -17398.786 267.73364 267.73364 43877.601 43877.601 -831.53726 -831.53726 Loop time of 83.0051 on 1 procs for 1000 steps with 4000 atoms Performance: 1.041 ns/day, 23.057 hours/ns, 12.047 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.49 | 82.49 | 82.49 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18826 | 0.18826 | 0.18826 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28414 | 0.28414 | 0.28414 | 0.0 | 0.34 Other | | 0.04312 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32844e+06 ave 1.32844e+06 max 1.32844e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328438 Ave neighs/atom = 332.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.811317447196, Press = -8.39068662765824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17260.392 -17260.392 -17398.786 -17398.786 267.73364 267.73364 43877.601 43877.601 -831.53726 -831.53726 9000 -17262.321 -17262.321 -17406.903 -17406.903 279.70335 279.70335 43859.924 43859.924 -456.33255 -456.33255 Loop time of 80.6652 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.407 hours/ns, 12.397 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.93 | 79.93 | 79.93 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22785 | 0.22785 | 0.22785 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46397 | 0.46397 | 0.46397 | 0.0 | 0.58 Other | | 0.04303 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32919e+06 ave 1.32919e+06 max 1.32919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329188 Ave neighs/atom = 332.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.714622428104, Press = -2.76432344242908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17262.321 -17262.321 -17406.903 -17406.903 279.70335 279.70335 43859.924 43859.924 -456.33255 -456.33255 10000 -17261.295 -17261.295 -17400.983 -17400.983 270.23474 270.23474 43842.756 43842.756 509.24141 509.24141 Loop time of 87.5257 on 1 procs for 1000 steps with 4000 atoms Performance: 0.987 ns/day, 24.313 hours/ns, 11.425 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.927 | 86.927 | 86.927 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12789 | 0.12789 | 0.12789 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4275 | 0.4275 | 0.4275 | 0.0 | 0.49 Other | | 0.04313 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3288e+06 ave 1.3288e+06 max 1.3288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328802 Ave neighs/atom = 332.2 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.763865947541, Press = 5.35807346147798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17261.295 -17261.295 -17400.983 -17400.983 270.23474 270.23474 43842.756 43842.756 509.24141 509.24141 11000 -17264.043 -17264.043 -17404.28 -17404.28 271.2979 271.2979 43818.736 43818.736 1320.8554 1320.8554 Loop time of 92.4608 on 1 procs for 1000 steps with 4000 atoms Performance: 0.934 ns/day, 25.684 hours/ns, 10.815 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.707 | 91.707 | 91.707 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24827 | 0.24827 | 0.24827 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42179 | 0.42179 | 0.42179 | 0.0 | 0.46 Other | | 0.08325 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33081e+06 ave 1.33081e+06 max 1.33081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330812 Ave neighs/atom = 332.703 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.438307679166, Press = 6.80895151720997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17264.043 -17264.043 -17404.28 -17404.28 271.2979 271.2979 43818.736 43818.736 1320.8554 1320.8554 12000 -17262.024 -17262.024 -17405.712 -17405.712 277.97284 277.97284 43811.628 43811.628 1434.5272 1434.5272 Loop time of 91.2025 on 1 procs for 1000 steps with 4000 atoms Performance: 0.947 ns/day, 25.334 hours/ns, 10.965 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.51 | 90.51 | 90.51 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18812 | 0.18812 | 0.18812 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.44159 | 0.44159 | 0.44159 | 0.0 | 0.48 Other | | 0.06304 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33105e+06 ave 1.33105e+06 max 1.33105e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331052 Ave neighs/atom = 332.763 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.484233684312, Press = 7.53499391239568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17262.024 -17262.024 -17405.712 -17405.712 277.97284 277.97284 43811.628 43811.628 1434.5272 1434.5272 13000 -17259.121 -17259.121 -17401.301 -17401.301 275.05675 275.05675 43771.715 43771.715 3240.0325 3240.0325 Loop time of 90.8269 on 1 procs for 1000 steps with 4000 atoms Performance: 0.951 ns/day, 25.230 hours/ns, 11.010 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.14 | 90.14 | 90.14 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20863 | 0.20863 | 0.20863 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41536 | 0.41536 | 0.41536 | 0.0 | 0.46 Other | | 0.06308 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33114e+06 ave 1.33114e+06 max 1.33114e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331140 Ave neighs/atom = 332.785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.405803996893, Press = 14.8289920840927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17259.121 -17259.121 -17401.301 -17401.301 275.05675 275.05675 43771.715 43771.715 3240.0325 3240.0325 14000 -17264.163 -17264.163 -17403.717 -17403.717 269.97772 269.97772 43844.761 43844.761 140.3217 140.3217 Loop time of 97.8886 on 1 procs for 1000 steps with 4000 atoms Performance: 0.883 ns/day, 27.191 hours/ns, 10.216 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.948 | 96.948 | 96.948 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25902 | 0.25902 | 0.25902 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.58862 | 0.58862 | 0.58862 | 0.0 | 0.60 Other | | 0.09335 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33365e+06 ave 1.33365e+06 max 1.33365e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1333654 Ave neighs/atom = 333.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.398703363245, Press = 9.45704023549334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17264.163 -17264.163 -17403.717 -17403.717 269.97772 269.97772 43844.761 43844.761 140.3217 140.3217 15000 -17259.291 -17259.291 -17398.663 -17398.663 269.62481 269.62481 43867.727 43867.727 -431.79002 -431.79002 Loop time of 104.725 on 1 procs for 1000 steps with 4000 atoms Performance: 0.825 ns/day, 29.090 hours/ns, 9.549 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.83 | 103.83 | 103.83 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20892 | 0.20892 | 0.20892 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.61728 | 0.61728 | 0.61728 | 0.0 | 0.59 Other | | 0.07331 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33038e+06 ave 1.33038e+06 max 1.33038e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330376 Ave neighs/atom = 332.594 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.423709763952, Press = 6.63818173464092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17259.291 -17259.291 -17398.663 -17398.663 269.62481 269.62481 43867.727 43867.727 -431.79002 -431.79002 16000 -17264.867 -17264.867 -17405.872 -17405.872 272.78379 272.78379 43871.068 43871.068 -896.38768 -896.38768 Loop time of 105.165 on 1 procs for 1000 steps with 4000 atoms Performance: 0.822 ns/day, 29.213 hours/ns, 9.509 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.34 | 104.34 | 104.34 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16888 | 0.16888 | 0.16888 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.56763 | 0.56763 | 0.56763 | 0.0 | 0.54 Other | | 0.09326 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32963e+06 ave 1.32963e+06 max 1.32963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329626 Ave neighs/atom = 332.406 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.381656810379, Press = 3.18170080208302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17264.867 -17264.867 -17405.872 -17405.872 272.78379 272.78379 43871.068 43871.068 -896.38768 -896.38768 17000 -17258.736 -17258.736 -17401.659 -17401.659 276.49524 276.49524 43893.955 43893.955 -1419.3221 -1419.3221 Loop time of 104.643 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.067 hours/ns, 9.556 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.84 | 103.84 | 103.84 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25938 | 0.25938 | 0.25938 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46568 | 0.46568 | 0.46568 | 0.0 | 0.45 Other | | 0.07326 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32832e+06 ave 1.32832e+06 max 1.32832e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328318 Ave neighs/atom = 332.079 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.35659343462, Press = 1.81517680482206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17258.736 -17258.736 -17401.659 -17401.659 276.49524 276.49524 43893.955 43893.955 -1419.3221 -1419.3221 18000 -17263.177 -17263.177 -17402.476 -17402.476 269.48312 269.48312 43896.407 43896.407 -1621.2172 -1621.2172 Loop time of 104.118 on 1 procs for 1000 steps with 4000 atoms Performance: 0.830 ns/day, 28.922 hours/ns, 9.604 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.21 | 103.21 | 103.21 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30863 | 0.30863 | 0.30863 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42551 | 0.42551 | 0.42551 | 0.0 | 0.41 Other | | 0.1733 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32796e+06 ave 1.32796e+06 max 1.32796e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327958 Ave neighs/atom = 331.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.301506779619, Press = -1.72485153143993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17263.177 -17263.177 -17402.476 -17402.476 269.48312 269.48312 43896.407 43896.407 -1621.2172 -1621.2172 19000 -17261.995 -17261.995 -17402.505 -17402.505 271.82702 271.82702 43870.58 43870.58 -773.76406 -773.76406 Loop time of 103.733 on 1 procs for 1000 steps with 4000 atoms Performance: 0.833 ns/day, 28.815 hours/ns, 9.640 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.93 | 102.93 | 102.93 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18911 | 0.18911 | 0.18911 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.54504 | 0.54504 | 0.54504 | 0.0 | 0.53 Other | | 0.07307 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32742e+06 ave 1.32742e+06 max 1.32742e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327418 Ave neighs/atom = 331.854 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.348182869547, Press = -1.40623276809076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17261.995 -17261.995 -17402.505 -17402.505 271.82702 271.82702 43870.58 43870.58 -773.76406 -773.76406 20000 -17260.515 -17260.515 -17401.062 -17401.062 271.89793 271.89793 43848.91 43848.91 275.41704 275.41704 Loop time of 100.319 on 1 procs for 1000 steps with 4000 atoms Performance: 0.861 ns/day, 27.866 hours/ns, 9.968 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.611 | 99.611 | 99.611 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19891 | 0.19891 | 0.19891 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46595 | 0.46595 | 0.46595 | 0.0 | 0.46 Other | | 0.04327 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32855e+06 ave 1.32855e+06 max 1.32855e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328552 Ave neighs/atom = 332.138 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.457056120131, Press = -0.53087994698944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17260.515 -17260.515 -17401.062 -17401.062 271.89793 271.89793 43848.91 43848.91 275.41704 275.41704 21000 -17260.795 -17260.795 -17401.518 -17401.518 272.23792 272.23792 43845.54 43845.54 313.24131 313.24131 Loop time of 102.507 on 1 procs for 1000 steps with 4000 atoms Performance: 0.843 ns/day, 28.474 hours/ns, 9.755 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.76 | 101.76 | 101.76 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18912 | 0.18912 | 0.18912 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40588 | 0.40588 | 0.40588 | 0.0 | 0.40 Other | | 0.1536 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33029e+06 ave 1.33029e+06 max 1.33029e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330286 Ave neighs/atom = 332.572 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.476708374056, Press = 1.14750631036383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17260.795 -17260.795 -17401.518 -17401.518 272.23792 272.23792 43845.54 43845.54 313.24131 313.24131 22000 -17257.24 -17257.24 -17400.932 -17400.932 277.98071 277.98071 43801.703 43801.703 2215.1922 2215.1922 Loop time of 99.7157 on 1 procs for 1000 steps with 4000 atoms Performance: 0.866 ns/day, 27.699 hours/ns, 10.029 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.787 | 98.787 | 98.787 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28874 | 0.28874 | 0.28874 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.61639 | 0.61639 | 0.61639 | 0.0 | 0.62 Other | | 0.02313 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3301e+06 ave 1.3301e+06 max 1.3301e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330096 Ave neighs/atom = 332.524 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.509865439155, Press = 1.12041326566484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17257.24 -17257.24 -17400.932 -17400.932 277.98071 277.98071 43801.703 43801.703 2215.1922 2215.1922 23000 -17262.682 -17262.682 -17403.138 -17403.138 271.72173 271.72173 43780.793 43780.793 2797.1924 2797.1924 Loop time of 98.1339 on 1 procs for 1000 steps with 4000 atoms Performance: 0.880 ns/day, 27.259 hours/ns, 10.190 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.336 | 97.336 | 97.336 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24865 | 0.24865 | 0.24865 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46656 | 0.46656 | 0.46656 | 0.0 | 0.48 Other | | 0.08311 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33271e+06 ave 1.33271e+06 max 1.33271e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332706 Ave neighs/atom = 333.176 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.591078325534, Press = 2.60179287921181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17262.682 -17262.682 -17403.138 -17403.138 271.72173 271.72173 43780.793 43780.793 2797.1924 2797.1924 24000 -17257.323 -17257.323 -17400.268 -17400.268 276.53833 276.53833 43816.139 43816.139 1509.1498 1509.1498 Loop time of 97.1339 on 1 procs for 1000 steps with 4000 atoms Performance: 0.889 ns/day, 26.982 hours/ns, 10.295 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.143 | 96.143 | 96.143 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29007 | 0.29007 | 0.29007 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.61695 | 0.61695 | 0.61695 | 0.0 | 0.64 Other | | 0.08337 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33328e+06 ave 1.33328e+06 max 1.33328e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1333278 Ave neighs/atom = 333.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.689837027386, Press = 2.9093485677816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17257.323 -17257.323 -17400.268 -17400.268 276.53833 276.53833 43816.139 43816.139 1509.1498 1509.1498 25000 -17262.478 -17262.478 -17402.196 -17402.196 270.29406 270.29406 43827.564 43827.564 1004.4749 1004.4749 Loop time of 90.3216 on 1 procs for 1000 steps with 4000 atoms Performance: 0.957 ns/day, 25.089 hours/ns, 11.072 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.701 | 89.701 | 89.701 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12908 | 0.12908 | 0.12908 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42759 | 0.42759 | 0.42759 | 0.0 | 0.47 Other | | 0.06352 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33161e+06 ave 1.33161e+06 max 1.33161e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331606 Ave neighs/atom = 332.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.691282669235, Press = 2.9861075636402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17262.478 -17262.478 -17402.196 -17402.196 270.29406 270.29406 43827.564 43827.564 1004.4749 1004.4749 26000 -17258.575 -17258.575 -17397.081 -17397.081 267.95 267.95 43840.998 43840.998 683.31824 683.31824 Loop time of 90.2726 on 1 procs for 1000 steps with 4000 atoms Performance: 0.957 ns/day, 25.076 hours/ns, 11.078 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.505 | 89.505 | 89.505 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2992 | 0.2992 | 0.2992 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38557 | 0.38557 | 0.38557 | 0.0 | 0.43 Other | | 0.08306 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33142e+06 ave 1.33142e+06 max 1.33142e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331418 Ave neighs/atom = 332.854 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.669929340756, Press = 3.05014004899868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17258.575 -17258.575 -17397.081 -17397.081 267.95 267.95 43840.998 43840.998 683.31824 683.31824 27000 -17266.815 -17266.815 -17405.865 -17405.865 269.00064 269.00064 43844.777 43844.777 108.34114 108.34114 Loop time of 87.9872 on 1 procs for 1000 steps with 4000 atoms Performance: 0.982 ns/day, 24.441 hours/ns, 11.365 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.326 | 87.326 | 87.326 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14813 | 0.14813 | 0.14813 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46948 | 0.46948 | 0.46948 | 0.0 | 0.53 Other | | 0.04342 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33061e+06 ave 1.33061e+06 max 1.33061e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330610 Ave neighs/atom = 332.652 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.638901485906, Press = 2.90287064691524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17266.815 -17266.815 -17405.865 -17405.865 269.00064 269.00064 43844.777 43844.777 108.34114 108.34114 28000 -17259.939 -17259.939 -17398.987 -17398.987 268.99839 268.99839 43867.328 43867.328 -388.8056 -388.8056 Loop time of 85.5167 on 1 procs for 1000 steps with 4000 atoms Performance: 1.010 ns/day, 23.755 hours/ns, 11.694 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.863 | 84.863 | 84.863 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098492 | 0.098492 | 0.098492 | 0.0 | 0.12 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.49181 | 0.49181 | 0.49181 | 0.0 | 0.58 Other | | 0.06327 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32965e+06 ave 1.32965e+06 max 1.32965e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329654 Ave neighs/atom = 332.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.634741695556, Press = 2.38484125733521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17259.939 -17259.939 -17398.987 -17398.987 268.99839 268.99839 43867.328 43867.328 -388.8056 -388.8056 29000 -17263.038 -17263.038 -17402.304 -17402.304 269.41943 269.41943 43880.843 43880.843 -1175.7734 -1175.7734 Loop time of 87.5329 on 1 procs for 1000 steps with 4000 atoms Performance: 0.987 ns/day, 24.315 hours/ns, 11.424 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.804 | 86.804 | 86.804 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18816 | 0.18816 | 0.18816 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.45801 | 0.45801 | 0.45801 | 0.0 | 0.52 Other | | 0.08318 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32923e+06 ave 1.32923e+06 max 1.32923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329234 Ave neighs/atom = 332.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.583111509358, Press = 2.25483216569971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17263.038 -17263.038 -17402.304 -17402.304 269.41943 269.41943 43880.843 43880.843 -1175.7734 -1175.7734 30000 -17258.483 -17258.483 -17399.424 -17399.424 272.65873 272.65873 43928.124 43928.124 -2608.3912 -2608.3912 Loop time of 88.1741 on 1 procs for 1000 steps with 4000 atoms Performance: 0.980 ns/day, 24.493 hours/ns, 11.341 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.395 | 87.395 | 87.395 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24861 | 0.24861 | 0.24861 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.46577 | 0.46577 | 0.46577 | 0.0 | 0.53 Other | | 0.06465 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32722e+06 ave 1.32722e+06 max 1.32722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327218 Ave neighs/atom = 331.805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.580049575302, Press = 0.773984802563649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17258.483 -17258.483 -17399.424 -17399.424 272.65873 272.65873 43928.124 43928.124 -2608.3912 -2608.3912 31000 -17262.393 -17262.393 -17402.301 -17402.301 270.66184 270.66184 43895.344 43895.344 -1559.9473 -1559.9473 Loop time of 87.5099 on 1 procs for 1000 steps with 4000 atoms Performance: 0.987 ns/day, 24.308 hours/ns, 11.427 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.913 | 86.913 | 86.913 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14816 | 0.14816 | 0.14816 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4055 | 0.4055 | 0.4055 | 0.0 | 0.46 Other | | 0.04294 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32636e+06 ave 1.32636e+06 max 1.32636e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1326364 Ave neighs/atom = 331.591 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.538663282076, Press = -0.104553701782984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17262.393 -17262.393 -17402.301 -17402.301 270.66184 270.66184 43895.344 43895.344 -1559.9473 -1559.9473 32000 -17261.819 -17261.819 -17401.154 -17401.154 269.5535 269.5535 43863.603 43863.603 -444.896 -444.896 Loop time of 84.656 on 1 procs for 1000 steps with 4000 atoms Performance: 1.021 ns/day, 23.516 hours/ns, 11.813 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.798 | 83.798 | 83.798 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18833 | 0.18833 | 0.18833 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.62645 | 0.62645 | 0.62645 | 0.0 | 0.74 Other | | 0.0433 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32744e+06 ave 1.32744e+06 max 1.32744e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327442 Ave neighs/atom = 331.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.534428269371, Press = 0.0193942800300008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17261.819 -17261.819 -17401.154 -17401.154 269.5535 269.5535 43863.603 43863.603 -444.896 -444.896 33000 -17257.073 -17257.073 -17400.626 -17400.626 277.71142 277.71142 43866.094 43866.094 -297.39851 -297.39851 Loop time of 79.4048 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.057 hours/ns, 12.594 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.892 | 78.892 | 78.892 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20822 | 0.20822 | 0.20822 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26091 | 0.26091 | 0.26091 | 0.0 | 0.33 Other | | 0.04322 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32891e+06 ave 1.32891e+06 max 1.32891e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328914 Ave neighs/atom = 332.228 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.522289660613, Press = 0.646234004432076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17257.073 -17257.073 -17400.626 -17400.626 277.71142 277.71142 43866.094 43866.094 -297.39851 -297.39851 34000 -17261.509 -17261.509 -17401.481 -17401.481 270.78641 270.78641 43842.885 43842.885 438.14761 438.14761 Loop time of 76.0022 on 1 procs for 1000 steps with 4000 atoms Performance: 1.137 ns/day, 21.112 hours/ns, 13.158 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.375 | 75.375 | 75.375 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16801 | 0.16801 | 0.16801 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41546 | 0.41546 | 0.41546 | 0.0 | 0.55 Other | | 0.04318 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3294e+06 ave 1.3294e+06 max 1.3294e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329404 Ave neighs/atom = 332.351 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.510584023199, Press = 0.709692779071329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17261.509 -17261.509 -17401.481 -17401.481 270.78641 270.78641 43842.885 43842.885 438.14761 438.14761 35000 -17260.253 -17260.253 -17402.253 -17402.253 274.708 274.708 43827.917 43827.917 1064.4496 1064.4496 Loop time of 79.4034 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.057 hours/ns, 12.594 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.747 | 78.747 | 78.747 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16812 | 0.16812 | 0.16812 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46551 | 0.46551 | 0.46551 | 0.0 | 0.59 Other | | 0.02309 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33017e+06 ave 1.33017e+06 max 1.33017e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330174 Ave neighs/atom = 332.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.497363056567, Press = 1.06454315135832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17260.253 -17260.253 -17402.253 -17402.253 274.708 274.708 43827.917 43827.917 1064.4496 1064.4496 36000 -17257.132 -17257.132 -17401.153 -17401.153 278.61845 278.61845 43836.935 43836.935 738.44205 738.44205 Loop time of 88.6007 on 1 procs for 1000 steps with 4000 atoms Performance: 0.975 ns/day, 24.611 hours/ns, 11.287 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.938 | 87.938 | 87.938 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12303 | 0.12303 | 0.12303 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47586 | 0.47586 | 0.47586 | 0.0 | 0.54 Other | | 0.06334 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33039e+06 ave 1.33039e+06 max 1.33039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330388 Ave neighs/atom = 332.597 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.495945083934, Press = 1.35871312610965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17257.132 -17257.132 -17401.153 -17401.153 278.61845 278.61845 43836.935 43836.935 738.44205 738.44205 37000 -17259.885 -17259.885 -17401.766 -17401.766 274.47911 274.47911 43819.593 43819.593 1348.9329 1348.9329 Loop time of 93.0608 on 1 procs for 1000 steps with 4000 atoms Performance: 0.928 ns/day, 25.850 hours/ns, 10.746 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.418 | 92.418 | 92.418 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16832 | 0.16832 | 0.16832 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40533 | 0.40533 | 0.40533 | 0.0 | 0.44 Other | | 0.06925 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33009e+06 ave 1.33009e+06 max 1.33009e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330090 Ave neighs/atom = 332.522 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.526087337255, Press = 1.31363199204644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17259.885 -17259.885 -17401.766 -17401.766 274.47911 274.47911 43819.593 43819.593 1348.9329 1348.9329 38000 -17261.713 -17261.713 -17402.401 -17402.401 272.16971 272.16971 43813.596 43813.596 1527.6882 1527.6882 Loop time of 88.4544 on 1 procs for 1000 steps with 4000 atoms Performance: 0.977 ns/day, 24.571 hours/ns, 11.305 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.706 | 87.706 | 87.706 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18872 | 0.18872 | 0.18872 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.51616 | 0.51616 | 0.51616 | 0.0 | 0.58 Other | | 0.04314 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33156e+06 ave 1.33156e+06 max 1.33156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331564 Ave neighs/atom = 332.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.597561189603, Press = 2.09665032728007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17261.713 -17261.713 -17402.401 -17402.401 272.16971 272.16971 43813.596 43813.596 1527.6882 1527.6882 39000 -17260.632 -17260.632 -17401.056 -17401.056 271.66108 271.66108 43821.564 43821.564 1341.0955 1341.0955 Loop time of 82.2414 on 1 procs for 1000 steps with 4000 atoms Performance: 1.051 ns/day, 22.845 hours/ns, 12.159 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.427 | 81.427 | 81.427 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2464 | 0.2464 | 0.2464 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.52533 | 0.52533 | 0.52533 | 0.0 | 0.64 Other | | 0.04304 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33155e+06 ave 1.33155e+06 max 1.33155e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331552 Ave neighs/atom = 332.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.639871528989, Press = 2.46178378432761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17260.632 -17260.632 -17401.056 -17401.056 271.66108 271.66108 43821.564 43821.564 1341.0955 1341.0955 40000 -17262.594 -17262.594 -17402.759 -17402.759 271.15725 271.15725 43845.021 43845.021 362.62881 362.62881 Loop time of 83.7568 on 1 procs for 1000 steps with 4000 atoms Performance: 1.032 ns/day, 23.266 hours/ns, 11.939 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.191 | 83.191 | 83.191 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14799 | 0.14799 | 0.14799 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37435 | 0.37435 | 0.37435 | 0.0 | 0.45 Other | | 0.04311 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33166e+06 ave 1.33166e+06 max 1.33166e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331664 Ave neighs/atom = 332.916 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.700857973964, Press = 1.87505282731089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17262.594 -17262.594 -17402.759 -17402.759 271.15725 271.15725 43845.021 43845.021 362.62881 362.62881 41000 -17259.568 -17259.568 -17401.371 -17401.371 274.32746 274.32746 43849.307 43849.307 294.33932 294.33932 Loop time of 84.9064 on 1 procs for 1000 steps with 4000 atoms Performance: 1.018 ns/day, 23.585 hours/ns, 11.778 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.229 | 84.229 | 84.229 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14832 | 0.14832 | 0.14832 | 0.0 | 0.17 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.46613 | 0.46613 | 0.46613 | 0.0 | 0.55 Other | | 0.06311 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33018e+06 ave 1.33018e+06 max 1.33018e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330176 Ave neighs/atom = 332.544 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.702990380781, Press = 1.15276872063398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17259.568 -17259.568 -17401.371 -17401.371 274.32746 274.32746 43849.307 43849.307 294.33932 294.33932 42000 -17263.431 -17263.431 -17404.031 -17404.031 271.99991 271.99991 43857.824 43857.824 -232.76403 -232.76403 Loop time of 81.1654 on 1 procs for 1000 steps with 4000 atoms Performance: 1.064 ns/day, 22.546 hours/ns, 12.321 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.644 | 80.644 | 80.644 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22837 | 0.22837 | 0.22837 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24979 | 0.24979 | 0.24979 | 0.0 | 0.31 Other | | 0.04293 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33006e+06 ave 1.33006e+06 max 1.33006e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330058 Ave neighs/atom = 332.514 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.703259880128, Press = 1.19507002637728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17263.431 -17263.431 -17404.031 -17404.031 271.99991 271.99991 43857.824 43857.824 -232.76403 -232.76403 43000 -17257.812 -17257.812 -17402.888 -17402.888 280.65851 280.65851 43889.045 43889.045 -1222.4212 -1222.4212 Loop time of 78.9901 on 1 procs for 1000 steps with 4000 atoms Performance: 1.094 ns/day, 21.942 hours/ns, 12.660 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.274 | 78.274 | 78.274 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14794 | 0.14794 | 0.14794 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.50479 | 0.50479 | 0.50479 | 0.0 | 0.64 Other | | 0.06323 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32932e+06 ave 1.32932e+06 max 1.32932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329316 Ave neighs/atom = 332.329 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.743328525404, Press = 1.21651551396925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17257.812 -17257.812 -17402.888 -17402.888 280.65851 280.65851 43889.045 43889.045 -1222.4212 -1222.4212 44000 -17258.815 -17258.815 -17402.312 -17402.312 277.60435 277.60435 43951.664 43951.664 -3649.3609 -3649.3609 Loop time of 81.8129 on 1 procs for 1000 steps with 4000 atoms Performance: 1.056 ns/day, 22.726 hours/ns, 12.223 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.082 | 81.082 | 81.082 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25837 | 0.25837 | 0.25837 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43547 | 0.43547 | 0.43547 | 0.0 | 0.53 Other | | 0.03698 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32747e+06 ave 1.32747e+06 max 1.32747e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327470 Ave neighs/atom = 331.868 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.768337494051, Press = 1.10704803940739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17258.815 -17258.815 -17402.312 -17402.312 277.60435 277.60435 43951.664 43951.664 -3649.3609 -3649.3609 45000 -17262.471 -17262.471 -17402.439 -17402.439 270.77731 270.77731 43917.6 43917.6 -2311.3735 -2311.3735 Loop time of 80.8999 on 1 procs for 1000 steps with 4000 atoms Performance: 1.068 ns/day, 22.472 hours/ns, 12.361 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.38 | 80.38 | 80.38 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08807 | 0.08807 | 0.08807 | 0.0 | 0.11 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.36853 | 0.36853 | 0.36853 | 0.0 | 0.46 Other | | 0.0632 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32517e+06 ave 1.32517e+06 max 1.32517e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1325174 Ave neighs/atom = 331.293 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.780446670687, Press = -0.0981575314060578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17262.471 -17262.471 -17402.439 -17402.439 270.77731 270.77731 43917.6 43917.6 -2311.3735 -2311.3735 46000 -17259.747 -17259.747 -17400.408 -17400.408 272.11857 272.11857 43885.132 43885.132 -867.66874 -867.66874 Loop time of 78.591 on 1 procs for 1000 steps with 4000 atoms Performance: 1.099 ns/day, 21.831 hours/ns, 12.724 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.044 | 78.044 | 78.044 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12803 | 0.12803 | 0.12803 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3954 | 0.3954 | 0.3954 | 0.0 | 0.50 Other | | 0.02307 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32643e+06 ave 1.32643e+06 max 1.32643e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1326430 Ave neighs/atom = 331.608 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.749740441605, Press = 0.0718137640384044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17259.747 -17259.747 -17400.408 -17400.408 272.11857 272.11857 43885.132 43885.132 -867.66874 -867.66874 47000 -17262.498 -17262.498 -17402.665 -17402.665 271.16279 271.16279 43849.323 43849.323 178.07211 178.07211 Loop time of 80.4626 on 1 procs for 1000 steps with 4000 atoms Performance: 1.074 ns/day, 22.351 hours/ns, 12.428 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.907 | 79.907 | 79.907 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10849 | 0.10849 | 0.10849 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36409 | 0.36409 | 0.36409 | 0.0 | 0.45 Other | | 0.08318 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3285e+06 ave 1.3285e+06 max 1.3285e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328498 Ave neighs/atom = 332.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.761104690581, Press = 0.0191787487327683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17262.498 -17262.498 -17402.665 -17402.665 271.16279 271.16279 43849.323 43849.323 178.07211 178.07211 48000 -17259.428 -17259.428 -17400.635 -17400.635 273.17517 273.17517 43824.431 43824.431 1322.4213 1322.4213 Loop time of 84.4624 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.462 hours/ns, 11.840 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.663 | 83.663 | 83.663 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25129 | 0.25129 | 0.25129 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4846 | 0.4846 | 0.4846 | 0.0 | 0.57 Other | | 0.06325 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32959e+06 ave 1.32959e+06 max 1.32959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329590 Ave neighs/atom = 332.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.815188297396, Press = -0.00798517659506173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17259.428 -17259.428 -17400.635 -17400.635 273.17517 273.17517 43824.431 43824.431 1322.4213 1322.4213 49000 -17258.222 -17258.222 -17402.445 -17402.445 279.00935 279.00935 43817.551 43817.551 1514.3919 1514.3919 Loop time of 79.7141 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.143 hours/ns, 12.545 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.083 | 79.083 | 79.083 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18858 | 0.18858 | 0.18858 | 0.0 | 0.24 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.37605 | 0.37605 | 0.37605 | 0.0 | 0.47 Other | | 0.06681 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33178e+06 ave 1.33178e+06 max 1.33178e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331782 Ave neighs/atom = 332.945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.83263592179, Press = 0.510673233720861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17258.222 -17258.222 -17402.445 -17402.445 279.00935 279.00935 43817.551 43817.551 1514.3919 1514.3919 50000 -17261.447 -17261.447 -17400.772 -17400.772 269.53349 269.53349 43813.421 43813.421 1659.9304 1659.9304 Loop time of 81.5519 on 1 procs for 1000 steps with 4000 atoms Performance: 1.059 ns/day, 22.653 hours/ns, 12.262 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.744 | 80.744 | 80.744 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26139 | 0.26139 | 0.26139 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48357 | 0.48357 | 0.48357 | 0.0 | 0.59 Other | | 0.06324 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33167e+06 ave 1.33167e+06 max 1.33167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331674 Ave neighs/atom = 332.918 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.864395188225, Press = 0.937399615221443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17261.447 -17261.447 -17400.772 -17400.772 269.53349 269.53349 43813.421 43813.421 1659.9304 1659.9304 51000 -17261.476 -17261.476 -17404.084 -17404.084 275.88501 275.88501 43834.21 43834.21 648.08779 648.08779 Loop time of 80.2132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.077 ns/day, 22.281 hours/ns, 12.467 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.607 | 79.607 | 79.607 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15835 | 0.15835 | 0.15835 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40431 | 0.40431 | 0.40431 | 0.0 | 0.50 Other | | 0.04313 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33229e+06 ave 1.33229e+06 max 1.33229e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332290 Ave neighs/atom = 333.072 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.887786685569, Press = 1.29789840152336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17261.476 -17261.476 -17404.084 -17404.084 275.88501 275.88501 43834.21 43834.21 648.08779 648.08779 52000 -17258.714 -17258.714 -17400.628 -17400.628 274.54154 274.54154 43855.916 43855.916 16.208798 16.208798 Loop time of 81.353 on 1 procs for 1000 steps with 4000 atoms Performance: 1.062 ns/day, 22.598 hours/ns, 12.292 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.584 | 80.584 | 80.584 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20873 | 0.20873 | 0.20873 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4364 | 0.4364 | 0.4364 | 0.0 | 0.54 Other | | 0.1234 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33032e+06 ave 1.33032e+06 max 1.33032e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330324 Ave neighs/atom = 332.581 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.923275048702, Press = 1.2802074702932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17258.714 -17258.714 -17400.628 -17400.628 274.54154 274.54154 43855.916 43855.916 16.208798 16.208798 53000 -17257.549 -17257.549 -17402.258 -17402.258 279.9488 279.9488 43874.179 43874.179 -659.82093 -659.82093 Loop time of 77.1588 on 1 procs for 1000 steps with 4000 atoms Performance: 1.120 ns/day, 21.433 hours/ns, 12.960 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.542 | 76.542 | 76.542 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20824 | 0.20824 | 0.20824 | 0.0 | 0.27 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.38513 | 0.38513 | 0.38513 | 0.0 | 0.50 Other | | 0.02322 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32974e+06 ave 1.32974e+06 max 1.32974e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329738 Ave neighs/atom = 332.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.914591661738, Press = 1.45280298052922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17257.549 -17257.549 -17402.258 -17402.258 279.9488 279.9488 43874.179 43874.179 -659.82093 -659.82093 54000 -17259.771 -17259.771 -17400.821 -17400.821 272.86994 272.86994 43890.178 43890.178 -1293.0402 -1293.0402 Loop time of 78.8303 on 1 procs for 1000 steps with 4000 atoms Performance: 1.096 ns/day, 21.897 hours/ns, 12.685 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.326 | 78.326 | 78.326 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13038 | 0.13038 | 0.13038 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33081 | 0.33081 | 0.33081 | 0.0 | 0.42 Other | | 0.04305 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32939e+06 ave 1.32939e+06 max 1.32939e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329394 Ave neighs/atom = 332.349 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.95849510898, Press = 1.4101076354238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17259.771 -17259.771 -17400.821 -17400.821 272.86994 272.86994 43890.178 43890.178 -1293.0402 -1293.0402 55000 -17259.453 -17259.453 -17400.459 -17400.459 272.78568 272.78568 43918.078 43918.078 -2285.2385 -2285.2385 Loop time of 76.2988 on 1 procs for 1000 steps with 4000 atoms Performance: 1.132 ns/day, 21.194 hours/ns, 13.106 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.621 | 75.621 | 75.621 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1285 | 0.1285 | 0.1285 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52563 | 0.52563 | 0.52563 | 0.0 | 0.69 Other | | 0.02329 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32773e+06 ave 1.32773e+06 max 1.32773e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327730 Ave neighs/atom = 331.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.977222998278, Press = 1.03184489699977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17259.453 -17259.453 -17400.459 -17400.459 272.78568 272.78568 43918.078 43918.078 -2285.2385 -2285.2385 56000 -17259.413 -17259.413 -17402.205 -17402.205 276.24077 276.24077 43899.495 43899.495 -1718.4797 -1718.4797 Loop time of 74.6956 on 1 procs for 1000 steps with 4000 atoms Performance: 1.157 ns/day, 20.749 hours/ns, 13.388 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.11 | 74.11 | 74.11 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16829 | 0.16829 | 0.16829 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39455 | 0.39455 | 0.39455 | 0.0 | 0.53 Other | | 0.02305 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32709e+06 ave 1.32709e+06 max 1.32709e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327094 Ave neighs/atom = 331.774 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.028140805057, Press = 0.554352058164681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17259.413 -17259.413 -17402.205 -17402.205 276.24077 276.24077 43899.495 43899.495 -1718.4797 -1718.4797 57000 -17258.696 -17258.696 -17400.378 -17400.378 274.0927 274.0927 43881.688 43881.688 -843.83236 -843.83236 Loop time of 72.4669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.192 ns/day, 20.130 hours/ns, 13.799 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.961 | 71.961 | 71.961 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11826 | 0.11826 | 0.11826 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32366 | 0.32366 | 0.32366 | 0.0 | 0.45 Other | | 0.06348 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32749e+06 ave 1.32749e+06 max 1.32749e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327488 Ave neighs/atom = 331.872 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.02891311663, Press = 0.495590804309536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17258.696 -17258.696 -17400.378 -17400.378 274.0927 274.0927 43881.688 43881.688 -843.83236 -843.83236 58000 -17266.553 -17266.553 -17405.21 -17405.21 268.24033 268.24033 43872.648 43872.648 -903.82499 -903.82499 Loop time of 69.0601 on 1 procs for 1000 steps with 4000 atoms Performance: 1.251 ns/day, 19.183 hours/ns, 14.480 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.565 | 68.565 | 68.565 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14792 | 0.14792 | 0.14792 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28444 | 0.28444 | 0.28444 | 0.0 | 0.41 Other | | 0.06306 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32903e+06 ave 1.32903e+06 max 1.32903e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329028 Ave neighs/atom = 332.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.01067707683, Press = 0.707056571815585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17266.553 -17266.553 -17405.21 -17405.21 268.24033 268.24033 43872.648 43872.648 -903.82499 -903.82499 59000 -17259.846 -17259.846 -17402.987 -17402.987 276.91633 276.91633 43883.108 43883.108 -1135.8073 -1135.8073 Loop time of 67.4021 on 1 procs for 1000 steps with 4000 atoms Performance: 1.282 ns/day, 18.723 hours/ns, 14.836 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.716 | 66.716 | 66.716 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16809 | 0.16809 | 0.16809 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43498 | 0.43498 | 0.43498 | 0.0 | 0.65 Other | | 0.08317 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32864e+06 ave 1.32864e+06 max 1.32864e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328640 Ave neighs/atom = 332.16 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 43855.1531798106 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0