# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.92180147767067*${_u_distance} variable latticeconst_converted equal 3.92180147767067*1 lattice fcc ${latticeconst_converted} lattice fcc 3.92180147767067 Lattice spacing in x,y,z = 3.9218 3.9218 3.9218 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (39.218 39.218 39.218) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000339031 secs variable mass_converted equal 195.078*${_u_mass} variable mass_converted equal 195.078*1 # specify which KIM Model to use pair_style kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 pair_coeff * * Pt mass 1 ${mass_converted} mass 1 195.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 60319.3728502665 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60319.3728502665/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60319.3728502665/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 60319.3728502665/(1*1*${_u_distance}) variable V0_metal equal 60319.3728502665/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 60319.3728502665*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 60319.3728502665 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -23259.404 -23259.404 -23400.598 -23400.598 273.15 273.15 60319.373 60319.373 2500.0637 2500.0637 1000 -23102.07 -23102.07 -23250.843 -23250.843 287.8125 287.8125 61067.13 61067.13 759.32519 759.32519 Loop time of 73.7664 on 1 procs for 1000 steps with 4000 atoms Performance: 1.171 ns/day, 20.491 hours/ns, 13.556 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 | 73.26 | 73.26 | 73.26 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05929 | 0.05929 | 0.05929 | 0.0 | 0.08 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.40773 | 0.40773 | 0.40773 | 0.0 | 0.55 Other | | 0.03973 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -23102.07 -23102.07 -23250.843 -23250.843 287.8125 287.8125 61067.13 61067.13 759.32519 759.32519 2000 -23118.62 -23118.62 -23260.527 -23260.527 274.5298 274.5298 61070.063 61070.063 -1444.0213 -1444.0213 Loop time of 72.4715 on 1 procs for 1000 steps with 4000 atoms Performance: 1.192 ns/day, 20.131 hours/ns, 13.799 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.8 | 71.8 | 71.8 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15973 | 0.15973 | 0.15973 | 0.0 | 0.22 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.39138 | 0.39138 | 0.39138 | 0.0 | 0.54 Other | | 0.1199 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534806 ave 534806 max 534806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534806 Ave neighs/atom = 133.702 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -23118.62 -23118.62 -23260.527 -23260.527 274.5298 274.5298 61070.063 61070.063 -1444.0213 -1444.0213 3000 -23108.113 -23108.113 -23252.071 -23252.071 278.49646 278.49646 61071.311 61071.311 403.40252 403.40252 Loop time of 70.5802 on 1 procs for 1000 steps with 4000 atoms Performance: 1.224 ns/day, 19.606 hours/ns, 14.168 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.013 | 70.013 | 70.013 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17969 | 0.17969 | 0.17969 | 0.0 | 0.25 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.34777 | 0.34777 | 0.34777 | 0.0 | 0.49 Other | | 0.03969 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535218 ave 535218 max 535218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535218 Ave neighs/atom = 133.804 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -23108.113 -23108.113 -23252.071 -23252.071 278.49646 278.49646 61071.311 61071.311 403.40252 403.40252 4000 -23120.019 -23120.019 -23259.819 -23259.819 270.45376 270.45376 61058.336 61058.336 -811.86364 -811.86364 Loop time of 67.4063 on 1 procs for 1000 steps with 4000 atoms Performance: 1.282 ns/day, 18.724 hours/ns, 14.835 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.992 | 66.992 | 66.992 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098249 | 0.098249 | 0.098249 | 0.0 | 0.15 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.29661 | 0.29661 | 0.29661 | 0.0 | 0.44 Other | | 0.0198 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535002 ave 535002 max 535002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535002 Ave neighs/atom = 133.75 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -23120.019 -23120.019 -23259.819 -23259.819 270.45376 270.45376 61058.336 61058.336 -811.86364 -811.86364 5000 -23108.767 -23108.767 -23254.711 -23254.711 282.33787 282.33787 61053.851 61053.851 710.95214 710.95214 Loop time of 78.1079 on 1 procs for 1000 steps with 4000 atoms Performance: 1.106 ns/day, 21.697 hours/ns, 12.803 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.533 | 77.533 | 77.533 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078734 | 0.078734 | 0.078734 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41581 | 0.41581 | 0.41581 | 0.0 | 0.53 Other | | 0.07985 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535268 ave 535268 max 535268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535268 Ave neighs/atom = 133.817 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 276.460005481872, Press = -59.5490131876915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -23108.767 -23108.767 -23254.711 -23254.711 282.33787 282.33787 61053.851 61053.851 710.95214 710.95214 6000 -23117.859 -23117.859 -23258.103 -23258.103 271.31247 271.31247 61068.241 61068.241 -952.02528 -952.02528 Loop time of 79.3696 on 1 procs for 1000 steps with 4000 atoms Performance: 1.089 ns/day, 22.047 hours/ns, 12.599 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.7 | 78.7 | 78.7 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099278 | 0.099278 | 0.099278 | 0.0 | 0.13 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.47035 | 0.47035 | 0.47035 | 0.0 | 0.59 Other | | 0.09989 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535110 ave 535110 max 535110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535110 Ave neighs/atom = 133.778 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.681786181505, Press = -14.0673474092892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -23117.859 -23117.859 -23258.103 -23258.103 271.31247 271.31247 61068.241 61068.241 -952.02528 -952.02528 7000 -23111.173 -23111.173 -23251.935 -23251.935 272.31226 272.31226 61082.099 61082.099 -99.340584 -99.340584 Loop time of 72.2965 on 1 procs for 1000 steps with 4000 atoms Performance: 1.195 ns/day, 20.082 hours/ns, 13.832 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.798 | 71.798 | 71.798 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079087 | 0.079087 | 0.079087 | 0.0 | 0.11 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.35977 | 0.35977 | 0.35977 | 0.0 | 0.50 Other | | 0.05981 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535100 ave 535100 max 535100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535100 Ave neighs/atom = 133.775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.182602239572, Press = -18.8831112685333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -23111.173 -23111.173 -23251.935 -23251.935 272.31226 272.31226 61082.099 61082.099 -99.340584 -99.340584 8000 -23116.153 -23116.153 -23255.099 -23255.099 268.8011 268.8011 61057.161 61057.161 266.17542 266.17542 Loop time of 74.3986 on 1 procs for 1000 steps with 4000 atoms Performance: 1.161 ns/day, 20.666 hours/ns, 13.441 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.779 | 73.779 | 73.779 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13953 | 0.13953 | 0.13953 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38021 | 0.38021 | 0.38021 | 0.0 | 0.51 Other | | 0.09978 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535010 ave 535010 max 535010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535010 Ave neighs/atom = 133.752 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.281521585187, Press = 5.6767818761493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -23116.153 -23116.153 -23255.099 -23255.099 268.8011 268.8011 61057.161 61057.161 266.17542 266.17542 9000 -23114.052 -23114.052 -23257.353 -23257.353 277.22595 277.22595 61064.657 61064.657 -455.51501 -455.51501 Loop time of 71.3301 on 1 procs for 1000 steps with 4000 atoms Performance: 1.211 ns/day, 19.814 hours/ns, 14.019 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.886 | 70.886 | 70.886 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061922 | 0.061922 | 0.061922 | 0.0 | 0.09 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.3013 | 0.3013 | 0.3013 | 0.0 | 0.42 Other | | 0.08077 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535058 ave 535058 max 535058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535058 Ave neighs/atom = 133.764 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.928420507022, Press = -9.40652047295066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -23114.052 -23114.052 -23257.353 -23257.353 277.22595 277.22595 61064.657 61064.657 -455.51501 -455.51501 10000 -23116.143 -23116.143 -23255.876 -23255.876 270.32143 270.32143 61026.647 61026.647 1484.6744 1484.6744 Loop time of 63.9921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.776 hours/ns, 15.627 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.544 | 63.544 | 63.544 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11973 | 0.11973 | 0.11973 | 0.0 | 0.19 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.27858 | 0.27858 | 0.27858 | 0.0 | 0.44 Other | | 0.04969 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535130 ave 535130 max 535130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535130 Ave neighs/atom = 133.782 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.265170792842, Press = -1.04014466070088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -23116.143 -23116.143 -23255.876 -23255.876 270.32143 270.32143 61026.647 61026.647 1484.6744 1484.6744 11000 -23111.335 -23111.335 -23253.298 -23253.298 274.63761 274.63761 61085.828 61085.828 -513.36807 -513.36807 Loop time of 62.7993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.376 ns/day, 17.444 hours/ns, 15.924 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.461 | 62.461 | 62.461 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059243 | 0.059243 | 0.059243 | 0.0 | 0.09 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.25966 | 0.25966 | 0.25966 | 0.0 | 0.41 Other | | 0.01975 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535084 ave 535084 max 535084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535084 Ave neighs/atom = 133.771 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.346937278567, Press = -5.66238599761952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -23111.335 -23111.335 -23253.298 -23253.298 274.63761 274.63761 61085.828 61085.828 -513.36807 -513.36807 12000 -23120.242 -23120.242 -23257.336 -23257.336 265.21755 265.21755 61070.285 61070.285 -831.33648 -831.33648 Loop time of 70.7644 on 1 procs for 1000 steps with 4000 atoms Performance: 1.221 ns/day, 19.657 hours/ns, 14.131 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.249 | 70.249 | 70.249 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11563 | 0.11563 | 0.11563 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38058 | 0.38058 | 0.38058 | 0.0 | 0.54 Other | | 0.01947 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534948 ave 534948 max 534948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534948 Ave neighs/atom = 133.737 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.312461134902, Press = -5.19688254876943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -23120.242 -23120.242 -23257.336 -23257.336 265.21755 265.21755 61070.285 61070.285 -831.33648 -831.33648 13000 -23112.857 -23112.857 -23253.685 -23253.685 272.44269 272.44269 61039.766 61039.766 1419.1449 1419.1449 Loop time of 73.004 on 1 procs for 1000 steps with 4000 atoms Performance: 1.183 ns/day, 20.279 hours/ns, 13.698 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.477 | 72.477 | 72.477 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098663 | 0.098663 | 0.098663 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36906 | 0.36906 | 0.36906 | 0.0 | 0.51 Other | | 0.05945 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534976 ave 534976 max 534976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534976 Ave neighs/atom = 133.744 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.270049314269, Press = -2.31711142670639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -23112.857 -23112.857 -23253.685 -23253.685 272.44269 272.44269 61039.766 61039.766 1419.1449 1419.1449 14000 -23116.815 -23116.815 -23258.607 -23258.607 274.30623 274.30623 61079.556 61079.556 -1506.8509 -1506.8509 Loop time of 71.3587 on 1 procs for 1000 steps with 4000 atoms Performance: 1.211 ns/day, 19.822 hours/ns, 14.014 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.801 | 70.801 | 70.801 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12844 | 0.12844 | 0.12844 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40954 | 0.40954 | 0.40954 | 0.0 | 0.57 Other | | 0.01941 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535108 ave 535108 max 535108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535108 Ave neighs/atom = 133.777 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.213550736793, Press = 1.56077760090182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -23116.815 -23116.815 -23258.607 -23258.607 274.30623 274.30623 61079.556 61079.556 -1506.8509 -1506.8509 15000 -23112.712 -23112.712 -23255.819 -23255.819 276.84967 276.84967 61040.318 61040.318 866.81125 866.81125 Loop time of 69.2618 on 1 procs for 1000 steps with 4000 atoms Performance: 1.247 ns/day, 19.239 hours/ns, 14.438 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.703 | 68.703 | 68.703 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068537 | 0.068537 | 0.068537 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45111 | 0.45111 | 0.45111 | 0.0 | 0.65 Other | | 0.03948 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535180 ave 535180 max 535180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535180 Ave neighs/atom = 133.795 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.245772607823, Press = -5.83080662190885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -23112.712 -23112.712 -23255.819 -23255.819 276.84967 276.84967 61040.318 61040.318 866.81125 866.81125 16000 -23115.494 -23115.494 -23254.786 -23254.786 269.46923 269.46923 61082.889 61082.889 -781.68089 -781.68089 Loop time of 70.8472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.220 ns/day, 19.680 hours/ns, 14.115 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.334 | 70.334 | 70.334 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13895 | 0.13895 | 0.13895 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35448 | 0.35448 | 0.35448 | 0.0 | 0.50 Other | | 0.01943 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535160 ave 535160 max 535160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535160 Ave neighs/atom = 133.79 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.353207199314, Press = -0.660504053252925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -23115.494 -23115.494 -23254.786 -23254.786 269.46923 269.46923 61082.889 61082.889 -781.68089 -781.68089 17000 -23111.1 -23111.1 -23255.247 -23255.247 278.86228 278.86228 61072.183 61072.183 -276.9699 -276.9699 Loop time of 70.1319 on 1 procs for 1000 steps with 4000 atoms Performance: 1.232 ns/day, 19.481 hours/ns, 14.259 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.49 | 69.49 | 69.49 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098661 | 0.098661 | 0.098661 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46397 | 0.46397 | 0.46397 | 0.0 | 0.66 Other | | 0.07971 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534976 ave 534976 max 534976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534976 Ave neighs/atom = 133.744 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.393179220633, Press = -1.5124890768075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -23111.1 -23111.1 -23255.247 -23255.247 278.86228 278.86228 61072.183 61072.183 -276.9699 -276.9699 18000 -23118.533 -23118.533 -23257.307 -23257.307 268.46838 268.46838 61043.418 61043.418 434.62157 434.62157 Loop time of 67.6979 on 1 procs for 1000 steps with 4000 atoms Performance: 1.276 ns/day, 18.805 hours/ns, 14.772 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.261 | 67.261 | 67.261 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098601 | 0.098601 | 0.098601 | 0.0 | 0.15 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.27921 | 0.27921 | 0.27921 | 0.0 | 0.41 Other | | 0.0594 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535072 ave 535072 max 535072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535072 Ave neighs/atom = 133.768 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.428859453911, Press = 1.23285718223634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -23118.533 -23118.533 -23257.307 -23257.307 268.46838 268.46838 61043.418 61043.418 434.62157 434.62157 19000 -23113.305 -23113.305 -23254.096 -23254.096 272.36997 272.36997 61101.815 61101.815 -1527.1743 -1527.1743 Loop time of 64.1906 on 1 procs for 1000 steps with 4000 atoms Performance: 1.346 ns/day, 17.831 hours/ns, 15.579 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.745 | 63.745 | 63.745 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058259 | 0.058259 | 0.058259 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36829 | 0.36829 | 0.36829 | 0.0 | 0.57 Other | | 0.01928 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535152 ave 535152 max 535152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535152 Ave neighs/atom = 133.788 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.305817453304, Press = 1.23616857147825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -23113.305 -23113.305 -23254.096 -23254.096 272.36997 272.36997 61101.815 61101.815 -1527.1743 -1527.1743 20000 -23118.969 -23118.969 -23256.441 -23256.441 265.94978 265.94978 61083.579 61083.579 -1151.5472 -1151.5472 Loop time of 63.6056 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.668 hours/ns, 15.722 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.145 | 63.145 | 63.145 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074666 | 0.074666 | 0.074666 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36648 | 0.36648 | 0.36648 | 0.0 | 0.58 Other | | 0.01944 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535056 ave 535056 max 535056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535056 Ave neighs/atom = 133.764 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.220216689564, Press = -3.47016362868628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -23118.969 -23118.969 -23256.441 -23256.441 265.94978 265.94978 61083.579 61083.579 -1151.5472 -1151.5472 21000 -23106.201 -23106.201 -23251.123 -23251.123 280.35979 280.35979 61072.643 61072.643 669.12061 669.12061 Loop time of 59.2152 on 1 procs for 1000 steps with 4000 atoms Performance: 1.459 ns/day, 16.449 hours/ns, 16.888 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.726 | 58.726 | 58.726 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079071 | 0.079071 | 0.079071 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37093 | 0.37093 | 0.37093 | 0.0 | 0.63 Other | | 0.03963 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535162 ave 535162 max 535162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535162 Ave neighs/atom = 133.791 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.285758884125, Press = -1.82448513660382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -23106.201 -23106.201 -23251.123 -23251.123 280.35979 280.35979 61072.643 61072.643 669.12061 669.12061 22000 -23114.971 -23114.971 -23254.246 -23254.246 269.43632 269.43632 61069.693 61069.693 -79.167431 -79.167431 Loop time of 73.2945 on 1 procs for 1000 steps with 4000 atoms Performance: 1.179 ns/day, 20.360 hours/ns, 13.644 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.705 | 72.705 | 72.705 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05904 | 0.05904 | 0.05904 | 0.0 | 0.08 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44124 | 0.44124 | 0.44124 | 0.0 | 0.60 Other | | 0.08952 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534942 ave 534942 max 534942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534942 Ave neighs/atom = 133.736 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.317281006501, Press = -1.40358964117751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -23114.971 -23114.971 -23254.246 -23254.246 269.43632 269.43632 61069.693 61069.693 -79.167431 -79.167431 23000 -23117.849 -23117.849 -23256.884 -23256.884 268.97284 268.97284 61035.315 61035.315 807.89646 807.89646 Loop time of 73.9026 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.529 hours/ns, 13.531 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.388 | 73.388 | 73.388 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080046 | 0.080046 | 0.080046 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3851 | 0.3851 | 0.3851 | 0.0 | 0.52 Other | | 0.04967 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535096 ave 535096 max 535096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535096 Ave neighs/atom = 133.774 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.232671917499, Press = -1.44591605464616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -23117.849 -23117.849 -23256.884 -23256.884 268.97284 268.97284 61035.315 61035.315 807.89646 807.89646 24000 -23113.127 -23113.127 -23256.079 -23256.079 276.55002 276.55002 61050.61 61050.61 449.08004 449.08004 Loop time of 70.4479 on 1 procs for 1000 steps with 4000 atoms Performance: 1.226 ns/day, 19.569 hours/ns, 14.195 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.006 | 70.006 | 70.006 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098641 | 0.098641 | 0.098641 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30332 | 0.30332 | 0.30332 | 0.0 | 0.43 Other | | 0.03972 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535116 ave 535116 max 535116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535116 Ave neighs/atom = 133.779 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.174868888189, Press = 0.494416888523952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -23113.127 -23113.127 -23256.079 -23256.079 276.55002 276.55002 61050.61 61050.61 449.08004 449.08004 25000 -23117.074 -23117.074 -23257.788 -23257.788 272.21974 272.21974 61100.468 61100.468 -2217.2208 -2217.2208 Loop time of 64.9928 on 1 procs for 1000 steps with 4000 atoms Performance: 1.329 ns/day, 18.054 hours/ns, 15.386 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.588 | 64.588 | 64.588 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089336 | 0.089336 | 0.089336 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29594 | 0.29594 | 0.29594 | 0.0 | 0.46 Other | | 0.01994 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535144 ave 535144 max 535144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535144 Ave neighs/atom = 133.786 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.169592793293, Press = -0.49466293798504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -23117.074 -23117.074 -23257.788 -23257.788 272.21974 272.21974 61100.468 61100.468 -2217.2208 -2217.2208 26000 -23113.038 -23113.038 -23255.673 -23255.673 275.93634 275.93634 60984.016 60984.016 3457.1279 3457.1279 Loop time of 67.4137 on 1 procs for 1000 steps with 4000 atoms Performance: 1.282 ns/day, 18.726 hours/ns, 14.834 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.854 | 66.854 | 66.854 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059033 | 0.059033 | 0.059033 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42164 | 0.42164 | 0.42164 | 0.0 | 0.63 Other | | 0.07949 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535152 ave 535152 max 535152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535152 Ave neighs/atom = 133.788 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.198094979559, Press = -1.29648810118983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -23113.038 -23113.038 -23255.673 -23255.673 275.93634 275.93634 60984.016 60984.016 3457.1279 3457.1279 27000 -23111.363 -23111.363 -23253.154 -23253.154 274.30284 274.30284 61074.769 61074.769 16.070407 16.070407 Loop time of 65.4272 on 1 procs for 1000 steps with 4000 atoms Performance: 1.321 ns/day, 18.174 hours/ns, 15.284 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.846 | 64.846 | 64.846 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099142 | 0.099142 | 0.099142 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40212 | 0.40212 | 0.40212 | 0.0 | 0.61 Other | | 0.07964 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535194 ave 535194 max 535194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535194 Ave neighs/atom = 133.798 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.205507837713, Press = 0.320850634788445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -23111.363 -23111.363 -23253.154 -23253.154 274.30284 274.30284 61074.769 61074.769 16.070407 16.070407 28000 -23116.583 -23116.583 -23255.657 -23255.657 269.04859 269.04859 61056.186 61056.186 151.4421 151.4421 Loop time of 63.6216 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.673 hours/ns, 15.718 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.129 | 63.129 | 63.129 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079152 | 0.079152 | 0.079152 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35137 | 0.35137 | 0.35137 | 0.0 | 0.55 Other | | 0.06249 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535140 ave 535140 max 535140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535140 Ave neighs/atom = 133.785 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.230993931707, Press = -0.582116578861819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -23116.583 -23116.583 -23255.657 -23255.657 269.04859 269.04859 61056.186 61056.186 151.4421 151.4421 29000 -23110.218 -23110.218 -23252.75 -23252.75 275.73728 275.73728 61084.702 61084.702 -466.85562 -466.85562 Loop time of 59.9721 on 1 procs for 1000 steps with 4000 atoms Performance: 1.441 ns/day, 16.659 hours/ns, 16.674 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.612 | 59.612 | 59.612 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079771 | 0.079771 | 0.079771 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26064 | 0.26064 | 0.26064 | 0.0 | 0.43 Other | | 0.01972 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535046 ave 535046 max 535046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535046 Ave neighs/atom = 133.762 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.234317240516, Press = 1.38881484033661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -23110.218 -23110.218 -23252.75 -23252.75 275.73728 275.73728 61084.702 61084.702 -466.85562 -466.85562 30000 -23116.301 -23116.301 -23256.228 -23256.228 270.69848 270.69848 61106.533 61106.533 -2162.9337 -2162.9337 Loop time of 62.3982 on 1 procs for 1000 steps with 4000 atoms Performance: 1.385 ns/day, 17.333 hours/ns, 16.026 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.998 | 61.998 | 61.998 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078942 | 0.078942 | 0.078942 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28129 | 0.28129 | 0.28129 | 0.0 | 0.45 Other | | 0.03956 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534938 ave 534938 max 534938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534938 Ave neighs/atom = 133.734 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.244174187923, Press = -0.715584427727798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -23116.301 -23116.301 -23256.228 -23256.228 270.69848 270.69848 61106.533 61106.533 -2162.9337 -2162.9337 31000 -23112.371 -23112.371 -23255.233 -23255.233 276.37775 276.37775 61019.381 61019.381 1940.9741 1940.9741 Loop time of 58.7434 on 1 procs for 1000 steps with 4000 atoms Performance: 1.471 ns/day, 16.318 hours/ns, 17.023 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.263 | 58.263 | 58.263 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079062 | 0.079062 | 0.079062 | 0.0 | 0.13 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.36124 | 0.36124 | 0.36124 | 0.0 | 0.61 Other | | 0.03965 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535030 ave 535030 max 535030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535030 Ave neighs/atom = 133.757 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.254210425183, Press = -0.727850503445806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -23112.371 -23112.371 -23255.233 -23255.233 276.37775 276.37775 61019.381 61019.381 1940.9741 1940.9741 32000 -23120.65 -23120.65 -23258.252 -23258.252 266.19994 266.19994 61081.526 61081.526 -1483.8062 -1483.8062 Loop time of 54.7393 on 1 procs for 1000 steps with 4000 atoms Performance: 1.578 ns/day, 15.205 hours/ns, 18.268 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.359 | 54.359 | 54.359 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039208 | 0.039208 | 0.039208 | 0.0 | 0.07 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.32183 | 0.32183 | 0.32183 | 0.0 | 0.59 Other | | 0.01952 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535172 ave 535172 max 535172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535172 Ave neighs/atom = 133.793 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.215025991815, Press = -0.95867314506673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -23120.65 -23120.65 -23258.252 -23258.252 266.19994 266.19994 61081.526 61081.526 -1483.8062 -1483.8062 33000 -23113.173 -23113.173 -23252.865 -23252.865 270.24366 270.24366 61064.198 61064.198 457.9382 457.9382 Loop time of 53.8505 on 1 procs for 1000 steps with 4000 atoms Performance: 1.604 ns/day, 14.958 hours/ns, 18.570 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.471 | 53.471 | 53.471 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058638 | 0.058638 | 0.058638 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28117 | 0.28117 | 0.28117 | 0.0 | 0.52 Other | | 0.03967 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535114 ave 535114 max 535114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535114 Ave neighs/atom = 133.779 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.17335884574, Press = -2.23675758739734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -23113.173 -23113.173 -23252.865 -23252.865 270.24366 270.24366 61064.198 61064.198 457.9382 457.9382 34000 -23118.035 -23118.035 -23256.721 -23256.721 268.29847 268.29847 61076.113 61076.113 -911.40405 -911.40405 Loop time of 50.719 on 1 procs for 1000 steps with 4000 atoms Performance: 1.704 ns/day, 14.089 hours/ns, 19.716 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.431 | 50.431 | 50.431 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058477 | 0.058477 | 0.058477 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18982 | 0.18982 | 0.18982 | 0.0 | 0.37 Other | | 0.03934 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534994 ave 534994 max 534994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534994 Ave neighs/atom = 133.749 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.122867902497, Press = 1.10521172892325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -23118.035 -23118.035 -23256.721 -23256.721 268.29847 268.29847 61076.113 61076.113 -911.40405 -911.40405 35000 -23113.163 -23113.163 -23253.869 -23253.869 272.20514 272.20514 61074.648 61074.648 -265.89247 -265.89247 Loop time of 56.9036 on 1 procs for 1000 steps with 4000 atoms Performance: 1.518 ns/day, 15.807 hours/ns, 17.574 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.384 | 56.384 | 56.384 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038973 | 0.038973 | 0.038973 | 0.0 | 0.07 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.44106 | 0.44106 | 0.44106 | 0.0 | 0.78 Other | | 0.0396 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535068 ave 535068 max 535068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535068 Ave neighs/atom = 133.767 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.118735780144, Press = -1.31539464238668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -23113.163 -23113.163 -23253.869 -23253.869 272.20514 272.20514 61074.648 61074.648 -265.89247 -265.89247 36000 -23118.756 -23118.756 -23258.66 -23258.66 270.65206 270.65206 61057.793 61057.793 -565.99341 -565.99341 Loop time of 53.0442 on 1 procs for 1000 steps with 4000 atoms Performance: 1.629 ns/day, 14.734 hours/ns, 18.852 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.666 | 52.666 | 52.666 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098708 | 0.098708 | 0.098708 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25965 | 0.25965 | 0.25965 | 0.0 | 0.49 Other | | 0.01945 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534964 ave 534964 max 534964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534964 Ave neighs/atom = 133.741 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.155424217368, Press = 0.318750840863974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -23118.756 -23118.756 -23258.66 -23258.66 270.65206 270.65206 61057.793 61057.793 -565.99341 -565.99341 37000 -23113.976 -23113.976 -23254.025 -23254.025 270.93523 270.93523 61098.756 61098.756 -1354.0544 -1354.0544 Loop time of 53.3304 on 1 procs for 1000 steps with 4000 atoms Performance: 1.620 ns/day, 14.814 hours/ns, 18.751 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.993 | 52.993 | 52.993 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03885 | 0.03885 | 0.03885 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22948 | 0.22948 | 0.22948 | 0.0 | 0.43 Other | | 0.06946 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535174 ave 535174 max 535174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535174 Ave neighs/atom = 133.793 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.103236631948, Press = -1.23065162823755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -23113.976 -23113.976 -23254.025 -23254.025 270.93523 270.93523 61098.756 61098.756 -1354.0544 -1354.0544 38000 -23112.388 -23112.388 -23254.254 -23254.254 274.44942 274.44942 61066.067 61066.067 169.32204 169.32204 Loop time of 54.038 on 1 procs for 1000 steps with 4000 atoms Performance: 1.599 ns/day, 15.011 hours/ns, 18.506 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.559 | 53.559 | 53.559 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13872 | 0.13872 | 0.13872 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30078 | 0.30078 | 0.30078 | 0.0 | 0.56 Other | | 0.03959 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535026 ave 535026 max 535026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535026 Ave neighs/atom = 133.756 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.129634952762, Press = -0.301196770667274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -23112.388 -23112.388 -23254.254 -23254.254 274.44942 274.44942 61066.067 61066.067 169.32204 169.32204 39000 -23112.251 -23112.251 -23256.38 -23256.38 278.82686 278.82686 61054.674 61054.674 196.38271 196.38271 Loop time of 52.1924 on 1 procs for 1000 steps with 4000 atoms Performance: 1.655 ns/day, 14.498 hours/ns, 19.160 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.875 | 51.875 | 51.875 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058483 | 0.058483 | 0.058483 | 0.0 | 0.11 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.2198 | 0.2198 | 0.2198 | 0.0 | 0.42 Other | | 0.03949 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535068 ave 535068 max 535068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535068 Ave neighs/atom = 133.767 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.147798553516, Press = -1.02473940430735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -23112.251 -23112.251 -23256.38 -23256.38 278.82686 278.82686 61054.674 61054.674 196.38271 196.38271 40000 -23111.885 -23111.885 -23253.716 -23253.716 274.38204 274.38204 61065.603 61065.603 267.84493 267.84493 Loop time of 56.2389 on 1 procs for 1000 steps with 4000 atoms Performance: 1.536 ns/day, 15.622 hours/ns, 17.781 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.739 | 55.739 | 55.739 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11909 | 0.11909 | 0.11909 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32092 | 0.32092 | 0.32092 | 0.0 | 0.57 Other | | 0.05975 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535058 ave 535058 max 535058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535058 Ave neighs/atom = 133.764 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.20640027343, Press = -0.855424000907865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -23111.885 -23111.885 -23253.716 -23253.716 274.38204 274.38204 61065.603 61065.603 267.84493 267.84493 41000 -23114.907 -23114.907 -23256.658 -23256.658 274.22785 274.22785 61019.713 61019.713 1672.5663 1672.5663 Loop time of 53.1414 on 1 procs for 1000 steps with 4000 atoms Performance: 1.626 ns/day, 14.761 hours/ns, 18.818 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.684 | 52.684 | 52.684 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058583 | 0.058583 | 0.058583 | 0.0 | 0.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35946 | 0.35946 | 0.35946 | 0.0 | 0.68 Other | | 0.03938 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534926 ave 534926 max 534926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534926 Ave neighs/atom = 133.732 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.259263250629, Press = -0.516075920308659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -23114.907 -23114.907 -23256.658 -23256.658 274.22785 274.22785 61019.713 61019.713 1672.5663 1672.5663 42000 -23109.017 -23109.017 -23251.966 -23251.966 276.5455 276.5455 61068.85 61068.85 443.84446 443.84446 Loop time of 54.674 on 1 procs for 1000 steps with 4000 atoms Performance: 1.580 ns/day, 15.187 hours/ns, 18.290 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.274 | 54.274 | 54.274 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0989 | 0.0989 | 0.0989 | 0.0 | 0.18 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.28193 | 0.28193 | 0.28193 | 0.0 | 0.52 Other | | 0.01939 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535134 ave 535134 max 535134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535134 Ave neighs/atom = 133.784 Neighbor list builds = 0 Dangerous builds = 0 if "${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 61062.4691620628 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0