# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.878984525799751*${_u_distance} variable latticeconst_converted equal 3.878984525799751*1 lattice fcc ${latticeconst_converted} lattice fcc 3.87898452579975 Lattice spacing in x,y,z = 3.87898 3.87898 3.87898 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (38.7898 38.7898 38.7898) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000469923 secs variable mass_converted equal 106.42*${_u_mass} variable mass_converted equal 106.42*1 # specify which KIM Model to use pair_style kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Pd__MO_066802556726_001 pair_coeff * * Pd mass 1 ${mass_converted} mass 1 106.42 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 58365.2219375787 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 58365.2219375787/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 58365.2219375787/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 58365.2219375787/(1*1*${_u_distance}) variable V0_metal equal 58365.2219375787/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 58365.2219375787*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 58365.2219375787 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.35743 ghost atom cutoff = 7.35743 binsize = 3.67871, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.35743 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 -15459.612 -15459.612 -15600.806 -15600.806 273.15 273.15 58365.222 58365.222 2583.9694 2583.9694 1000 -15302.959 -15302.959 -15448.155 -15448.155 280.89165 280.89165 59296.656 59296.656 829.64334 829.64334 Loop time of 65.8329 on 1 procs for 1000 steps with 4000 atoms Performance: 1.312 ns/day, 18.287 hours/ns, 15.190 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.291 | 65.291 | 65.291 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078365 | 0.078365 | 0.078365 | 0.0 | 0.12 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.44396 | 0.44396 | 0.44396 | 0.0 | 0.67 Other | | 0.01951 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15302.959 -15302.959 -15448.155 -15448.155 280.89165 280.89165 59296.656 59296.656 829.64334 829.64334 2000 -15320.069 -15320.069 -15457.952 -15457.952 266.74254 266.74254 59234.535 59234.535 854.71425 854.71425 Loop time of 70.6611 on 1 procs for 1000 steps with 4000 atoms Performance: 1.223 ns/day, 19.628 hours/ns, 14.152 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.091 | 70.091 | 70.091 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15945 | 0.15945 | 0.15945 | 0.0 | 0.23 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.3913 | 0.3913 | 0.3913 | 0.0 | 0.55 Other | | 0.01962 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 481702 ave 481702 max 481702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481702 Ave neighs/atom = 120.425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15320.069 -15320.069 -15457.952 -15457.952 266.74254 266.74254 59234.535 59234.535 854.71425 854.71425 3000 -15307.431 -15307.431 -15454.537 -15454.537 284.58594 284.58594 59275.595 59275.595 498.41923 498.41923 Loop time of 72.4702 on 1 procs for 1000 steps with 4000 atoms Performance: 1.192 ns/day, 20.131 hours/ns, 13.799 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.047 | 72.047 | 72.047 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099324 | 0.099324 | 0.099324 | 0.0 | 0.14 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.28457 | 0.28457 | 0.28457 | 0.0 | 0.39 Other | | 0.03953 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 484668 ave 484668 max 484668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484668 Ave neighs/atom = 121.167 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15307.431 -15307.431 -15454.537 -15454.537 284.58594 284.58594 59275.595 59275.595 498.41923 498.41923 4000 -15318.477 -15318.477 -15454.878 -15454.878 263.87682 263.87682 59294.889 59294.889 -372.44328 -372.44328 Loop time of 70.145 on 1 procs for 1000 steps with 4000 atoms Performance: 1.232 ns/day, 19.485 hours/ns, 14.256 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.535 | 69.535 | 69.535 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1294 | 0.1294 | 0.1294 | 0.0 | 0.18 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.39462 | 0.39462 | 0.39462 | 0.0 | 0.56 Other | | 0.08553 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 483376 ave 483376 max 483376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 483376 Ave neighs/atom = 120.844 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15318.477 -15318.477 -15454.878 -15454.878 263.87682 263.87682 59294.889 59294.889 -372.44328 -372.44328 5000 -15311.819 -15311.819 -15454.065 -15454.065 275.18408 275.18408 59300.772 59300.772 -265.51947 -265.51947 Loop time of 68.775 on 1 procs for 1000 steps with 4000 atoms Performance: 1.256 ns/day, 19.104 hours/ns, 14.540 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.151 | 68.151 | 68.151 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11927 | 0.11927 | 0.11927 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44501 | 0.44501 | 0.44501 | 0.0 | 0.65 Other | | 0.0597 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 482418 ave 482418 max 482418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482418 Ave neighs/atom = 120.605 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 275.603594335149, Press = -135.727513366776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15311.819 -15311.819 -15454.065 -15454.065 275.18408 275.18408 59300.772 59300.772 -265.51947 -265.51947 6000 -15317.434 -15317.434 -15455.301 -15455.301 266.71246 266.71246 59246.815 59246.815 1041.7453 1041.7453 Loop time of 68.2688 on 1 procs for 1000 steps with 4000 atoms Performance: 1.266 ns/day, 18.964 hours/ns, 14.648 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.68 | 67.68 | 67.68 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09991 | 0.09991 | 0.09991 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42932 | 0.42932 | 0.42932 | 0.0 | 0.63 Other | | 0.05966 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 482240 ave 482240 max 482240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482240 Ave neighs/atom = 120.56 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.292794884001, Press = 2.03532720882989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15317.434 -15317.434 -15455.301 -15455.301 266.71246 266.71246 59246.815 59246.815 1041.7453 1041.7453 7000 -15310.79 -15310.79 -15452.87 -15452.87 274.86291 274.86291 59358.695 59358.695 -1848.6372 -1848.6372 Loop time of 68.0963 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.916 hours/ns, 14.685 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.47 | 67.47 | 67.47 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13959 | 0.13959 | 0.13959 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42679 | 0.42679 | 0.42679 | 0.0 | 0.63 Other | | 0.05997 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 483932 ave 483932 max 483932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 483932 Ave neighs/atom = 120.983 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.224598956891, Press = -1.74368734056374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15310.79 -15310.79 -15452.87 -15452.87 274.86291 274.86291 59358.695 59358.695 -1848.6372 -1848.6372 8000 -15312.833 -15312.833 -15453.16 -15453.16 271.47219 271.47219 59259.663 59259.663 1026.3242 1026.3242 Loop time of 67.3929 on 1 procs for 1000 steps with 4000 atoms Performance: 1.282 ns/day, 18.720 hours/ns, 14.838 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.803 | 66.803 | 66.803 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079165 | 0.079165 | 0.079165 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45115 | 0.45115 | 0.45115 | 0.0 | 0.67 Other | | 0.05982 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 480726 ave 480726 max 480726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 480726 Ave neighs/atom = 120.181 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.14839290405, Press = -9.28027965844021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15312.833 -15312.833 -15453.16 -15453.16 271.47219 271.47219 59259.663 59259.663 1026.3242 1026.3242 9000 -15314.777 -15314.777 -15455.692 -15455.692 272.60903 272.60903 59265.18 59265.18 432.8978 432.8978 Loop time of 68.1036 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.918 hours/ns, 14.684 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.666 | 67.666 | 67.666 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099028 | 0.099028 | 0.099028 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31925 | 0.31925 | 0.31925 | 0.0 | 0.47 Other | | 0.01958 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 483460 ave 483460 max 483460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 483460 Ave neighs/atom = 120.865 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.427803569608, Press = -0.0269678369918736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15314.777 -15314.777 -15455.692 -15455.692 272.60903 272.60903 59265.18 59265.18 432.8978 432.8978 10000 -15310.468 -15310.468 -15455.983 -15455.983 281.50752 281.50752 59331.319 59331.319 -1491.8866 -1491.8866 Loop time of 68.502 on 1 procs for 1000 steps with 4000 atoms Performance: 1.261 ns/day, 19.028 hours/ns, 14.598 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.873 | 67.873 | 67.873 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11934 | 0.11934 | 0.11934 | 0.0 | 0.17 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.40962 | 0.40962 | 0.40962 | 0.0 | 0.60 Other | | 0.09967 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 483840 ave 483840 max 483840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 483840 Ave neighs/atom = 120.96 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.464804271259, Press = -4.6619903406862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15310.468 -15310.468 -15455.983 -15455.983 281.50752 281.50752 59331.319 59331.319 -1491.8866 -1491.8866 11000 -15313.03 -15313.03 -15453.618 -15453.618 271.97659 271.97659 59327.256 59327.256 -1004.7482 -1004.7482 Loop time of 66.7115 on 1 procs for 1000 steps with 4000 atoms Performance: 1.295 ns/day, 18.531 hours/ns, 14.990 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.093 | 66.093 | 66.093 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1791 | 0.1791 | 0.1791 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35986 | 0.35986 | 0.35986 | 0.0 | 0.54 Other | | 0.07978 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 482350 ave 482350 max 482350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482350 Ave neighs/atom = 120.588 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.249187129162, Press = -6.71794425337668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15313.03 -15313.03 -15453.618 -15453.618 271.97659 271.97659 59327.256 59327.256 -1004.7482 -1004.7482 12000 -15309.096 -15309.096 -15451.573 -15451.573 275.63235 275.63235 59274.355 59274.355 944.14746 944.14746 Loop time of 66.4879 on 1 procs for 1000 steps with 4000 atoms Performance: 1.299 ns/day, 18.469 hours/ns, 15.040 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.92 | 65.92 | 65.92 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10784 | 0.10784 | 0.10784 | 0.0 | 0.16 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.44056 | 0.44056 | 0.44056 | 0.0 | 0.66 Other | | 0.01977 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 481930 ave 481930 max 481930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481930 Ave neighs/atom = 120.483 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.140709193633, Press = -2.98926129209373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15309.096 -15309.096 -15451.573 -15451.573 275.63235 275.63235 59274.355 59274.355 944.14746 944.14746 13000 -15315.37 -15315.37 -15456.516 -15456.516 273.05688 273.05688 59347.235 59347.235 -2080.1926 -2080.1926 Loop time of 65.0625 on 1 procs for 1000 steps with 4000 atoms Performance: 1.328 ns/day, 18.073 hours/ns, 15.370 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.449 | 64.449 | 64.449 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15926 | 0.15926 | 0.15926 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39893 | 0.39893 | 0.39893 | 0.0 | 0.61 Other | | 0.05532 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 482554 ave 482554 max 482554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482554 Ave neighs/atom = 120.638 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.319431501757, Press = 5.57289016943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15315.37 -15315.37 -15456.516 -15456.516 273.05688 273.05688 59347.235 59347.235 -2080.1926 -2080.1926 14000 -15311.412 -15311.412 -15453.857 -15453.857 275.56931 275.56931 59306.595 59306.595 -420.87525 -420.87525 Loop time of 75.1572 on 1 procs for 1000 steps with 4000 atoms Performance: 1.150 ns/day, 20.877 hours/ns, 13.305 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.588 | 74.588 | 74.588 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1294 | 0.1294 | 0.1294 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40001 | 0.40001 | 0.40001 | 0.0 | 0.53 Other | | 0.03979 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 481690 ave 481690 max 481690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481690 Ave neighs/atom = 120.422 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.262276846418, Press = -2.17665335897505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15311.412 -15311.412 -15453.857 -15453.857 275.56931 275.56931 59306.595 59306.595 -420.87525 -420.87525 15000 -15317.783 -15317.783 -15457.404 -15457.404 270.10725 270.10725 59240.053 59240.053 827.71446 827.71446 Loop time of 76.8183 on 1 procs for 1000 steps with 4000 atoms Performance: 1.125 ns/day, 21.338 hours/ns, 13.018 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.163 | 76.163 | 76.163 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17953 | 0.17953 | 0.17953 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41557 | 0.41557 | 0.41557 | 0.0 | 0.54 Other | | 0.05975 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 482510 ave 482510 max 482510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482510 Ave neighs/atom = 120.627 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.179539610584, Press = -3.86956506293642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15317.783 -15317.783 -15457.404 -15457.404 270.10725 270.10725 59240.053 59240.053 827.71446 827.71446 16000 -15315.046 -15315.046 -15456.161 -15456.161 272.99801 272.99801 59223.469 59223.469 1612.7917 1612.7917 Loop time of 77.5463 on 1 procs for 1000 steps with 4000 atoms Performance: 1.114 ns/day, 21.541 hours/ns, 12.896 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.758 | 76.758 | 76.758 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11953 | 0.11953 | 0.11953 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.64882 | 0.64882 | 0.64882 | 0.0 | 0.84 Other | | 0.01965 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 484540 ave 484540 max 484540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484540 Ave neighs/atom = 121.135 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.128198049411, Press = -3.34017515054818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15315.046 -15315.046 -15456.161 -15456.161 272.99801 272.99801 59223.469 59223.469 1612.7917 1612.7917 17000 -15310.442 -15310.442 -15453.231 -15453.231 276.23619 276.23619 59312.563 59312.563 -469.64959 -469.64959 Loop time of 78.8305 on 1 procs for 1000 steps with 4000 atoms Performance: 1.096 ns/day, 21.897 hours/ns, 12.685 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.24 | 78.24 | 78.24 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12094 | 0.12094 | 0.12094 | 0.0 | 0.15 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.42995 | 0.42995 | 0.42995 | 0.0 | 0.55 Other | | 0.03969 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 484706 ave 484706 max 484706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484706 Ave neighs/atom = 121.177 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.265703533756, Press = -2.99611777706108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15310.442 -15310.442 -15453.231 -15453.231 276.23619 276.23619 59312.563 59312.563 -469.64959 -469.64959 18000 -15314.711 -15314.711 -15456.492 -15456.492 274.28372 274.28372 59260.502 59260.502 477.77788 477.77788 Loop time of 78.1764 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.716 hours/ns, 12.792 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.718 | 77.718 | 77.718 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059234 | 0.059234 | 0.059234 | 0.0 | 0.08 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3797 | 0.3797 | 0.3797 | 0.0 | 0.49 Other | | 0.01983 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 482018 ave 482018 max 482018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482018 Ave neighs/atom = 120.504 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.251967677251, Press = -0.454852190813285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15314.711 -15314.711 -15456.492 -15456.492 274.28372 274.28372 59260.502 59260.502 477.77788 477.77788 19000 -15316.002 -15316.002 -15456.778 -15456.778 272.34138 272.34138 59324.719 59324.719 -1464.3136 -1464.3136 Loop time of 78.8297 on 1 procs for 1000 steps with 4000 atoms Performance: 1.096 ns/day, 21.897 hours/ns, 12.686 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.15 | 78.15 | 78.15 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059519 | 0.059519 | 0.059519 | 0.0 | 0.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.54057 | 0.54057 | 0.54057 | 0.0 | 0.69 Other | | 0.07931 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 483372 ave 483372 max 483372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 483372 Ave neighs/atom = 120.843 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.319675305662, Press = 0.240216099494347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15316.002 -15316.002 -15456.778 -15456.778 272.34138 272.34138 59324.719 59324.719 -1464.3136 -1464.3136 20000 -15316.299 -15316.299 -15454.328 -15454.328 267.02585 267.02585 59231.392 59231.392 1659.211 1659.211 Loop time of 74.9919 on 1 procs for 1000 steps with 4000 atoms Performance: 1.152 ns/day, 20.831 hours/ns, 13.335 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.383 | 74.383 | 74.383 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059502 | 0.059502 | 0.059502 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46988 | 0.46988 | 0.46988 | 0.0 | 0.63 Other | | 0.07981 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 482188 ave 482188 max 482188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482188 Ave neighs/atom = 120.547 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.240578364346, Press = -1.9677642395787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15316.299 -15316.299 -15454.328 -15454.328 267.02585 267.02585 59231.392 59231.392 1659.211 1659.211 21000 -15312.522 -15312.522 -15453.882 -15453.882 273.47013 273.47013 59323.774 59323.774 -884.17203 -884.17203 Loop time of 73.0935 on 1 procs for 1000 steps with 4000 atoms Performance: 1.182 ns/day, 20.304 hours/ns, 13.681 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.612 | 72.612 | 72.612 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052364 | 0.052364 | 0.052364 | 0.0 | 0.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36974 | 0.36974 | 0.36974 | 0.0 | 0.51 Other | | 0.05967 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 484612 ave 484612 max 484612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484612 Ave neighs/atom = 121.153 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.233965428557, Press = -1.54258650502512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15312.522 -15312.522 -15453.882 -15453.882 273.47013 273.47013 59323.774 59323.774 -884.17203 -884.17203 22000 -15308.939 -15308.939 -15454.655 -15454.655 281.89702 281.89702 59299.198 59299.198 -284.99717 -284.99717 Loop time of 67.8818 on 1 procs for 1000 steps with 4000 atoms Performance: 1.273 ns/day, 18.856 hours/ns, 14.731 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.222 | 67.222 | 67.222 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14929 | 0.14929 | 0.14929 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47068 | 0.47068 | 0.47068 | 0.0 | 0.69 Other | | 0.03969 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 481822 ave 481822 max 481822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481822 Ave neighs/atom = 120.456 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.213572634051, Press = -2.13972011257528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15308.939 -15308.939 -15454.655 -15454.655 281.89702 281.89702 59299.198 59299.198 -284.99717 -284.99717 23000 -15313.142 -15313.142 -15455.64 -15455.64 275.67198 275.67198 59345.783 59345.783 -1907.526 -1907.526 Loop time of 60.6933 on 1 procs for 1000 steps with 4000 atoms Performance: 1.424 ns/day, 16.859 hours/ns, 16.476 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.235 | 60.235 | 60.235 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040217 | 0.040217 | 0.040217 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37849 | 0.37849 | 0.37849 | 0.0 | 0.62 Other | | 0.03975 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 482386 ave 482386 max 482386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482386 Ave neighs/atom = 120.597 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.291837746566, Press = -0.569220750151738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15313.142 -15313.142 -15455.64 -15455.64 275.67198 275.67198 59345.783 59345.783 -1907.526 -1907.526 24000 -15313.592 -15313.592 -15454.006 -15454.006 271.64123 271.64123 59321.129 59321.129 -919.68413 -919.68413 Loop time of 58.3041 on 1 procs for 1000 steps with 4000 atoms Performance: 1.482 ns/day, 16.196 hours/ns, 17.151 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.752 | 57.752 | 57.752 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15993 | 0.15993 | 0.15993 | 0.0 | 0.27 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.3723 | 0.3723 | 0.3723 | 0.0 | 0.64 Other | | 0.01986 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 481540 ave 481540 max 481540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481540 Ave neighs/atom = 120.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.276076063094, Press = -0.753600684784928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15313.592 -15313.592 -15454.006 -15454.006 271.64123 271.64123 59321.129 59321.129 -919.68413 -919.68413 25000 -15316.539 -15316.539 -15455.749 -15455.749 269.31135 269.31135 59274.312 59274.312 136.57974 136.57974 Loop time of 51.7972 on 1 procs for 1000 steps with 4000 atoms Performance: 1.668 ns/day, 14.388 hours/ns, 19.306 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.285 | 51.285 | 51.285 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08029 | 0.08029 | 0.08029 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41189 | 0.41189 | 0.41189 | 0.0 | 0.80 Other | | 0.01993 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 482266 ave 482266 max 482266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482266 Ave neighs/atom = 120.567 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.271290518204, Press = -0.586724401304584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15316.539 -15316.539 -15455.749 -15455.749 269.31135 269.31135 59274.312 59274.312 136.57974 136.57974 26000 -15312.978 -15312.978 -15453.486 -15453.486 271.82316 271.82316 59268.419 59268.419 730.72716 730.72716 Loop time of 47.1281 on 1 procs for 1000 steps with 4000 atoms Performance: 1.833 ns/day, 13.091 hours/ns, 21.219 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.794 | 46.794 | 46.794 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079153 | 0.079153 | 0.079153 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23543 | 0.23543 | 0.23543 | 0.0 | 0.50 Other | | 0.0196 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 484116 ave 484116 max 484116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484116 Ave neighs/atom = 121.029 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.276807967025, Press = 0.923566795196412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15312.978 -15312.978 -15453.486 -15453.486 271.82316 271.82316 59268.419 59268.419 730.72716 730.72716 27000 -15312.613 -15312.613 -15455.374 -15455.374 276.18201 276.18201 59307.182 59307.182 -679.63509 -679.63509 Loop time of 49.2643 on 1 procs for 1000 steps with 4000 atoms Performance: 1.754 ns/day, 13.685 hours/ns, 20.299 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.803 | 48.803 | 48.803 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040014 | 0.040014 | 0.040014 | 0.0 | 0.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38137 | 0.38137 | 0.38137 | 0.0 | 0.77 Other | | 0.03992 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 483454 ave 483454 max 483454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 483454 Ave neighs/atom = 120.864 Neighbor list builds = 0 Dangerous builds = 0 if "${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 59286.7086472782 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0