# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.521521747112274*${_u_distance} variable latticeconst_converted equal 3.521521747112274*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52152174711227 Lattice spacing in x,y,z = 3.52152 3.52152 3.52152 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2152 35.2152 35.2152) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000447989 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim SNAP_ZuoChenLi_2019_Ni__MO_365106510449_000 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43670.7976237263 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43670.7976237263/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43670.7976237263/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43670.7976237263/(1*1*${_u_distance}) variable V0_metal equal 43670.7976237263/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43670.7976237263*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43670.7976237263 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22991.969 -22991.969 -23122.825 -23122.825 253.15 253.15 43670.798 43670.798 3200.5388 3200.5388 1000 -22852.404 -22852.404 -22983.737 -22983.737 254.07375 254.07375 43976.376 43976.376 3307.9104 3307.9104 Loop time of 2241.19 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 622.553 hours/ns, 0.446 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2240.9 | 2240.9 | 2240.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036389 | 0.036389 | 0.036389 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21053 | 0.21053 | 0.21053 | 0.0 | 0.01 Other | | 0.01814 | | | 0.00 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: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22852.404 -22852.404 -22983.737 -22983.737 254.07375 254.07375 43976.376 43976.376 3307.9104 3307.9104 2000 -22860.713 -22860.713 -22989.633 -22989.633 249.40409 249.40409 44011.576 44011.576 1011.4287 1011.4287 Loop time of 2236.97 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 621.381 hours/ns, 0.447 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2236.7 | 2236.7 | 2236.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056054 | 0.056054 | 0.056054 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.22054 | 0.22054 | 0.22054 | 0.0 | 0.01 Other | | 0.01821 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325644 ave 325644 max 325644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325644 Ave neighs/atom = 81.411 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22860.713 -22860.713 -22989.633 -22989.633 249.40409 249.40409 44011.576 44011.576 1011.4287 1011.4287 3000 -22860.61 -22860.61 -22989.552 -22989.552 249.44756 249.44756 44039.011 44039.011 -363.73995 -363.73995 Loop time of 2229.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 619.231 hours/ns, 0.449 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2228.9 | 2228.9 | 2228.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056148 | 0.056148 | 0.056148 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.17994 | 0.17994 | 0.17994 | 0.0 | 0.01 Other | | 0.05632 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325422 ave 325422 max 325422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325422 Ave neighs/atom = 81.3555 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22860.61 -22860.61 -22989.552 -22989.552 249.44756 249.44756 44039.011 44039.011 -363.73995 -363.73995 4000 -22859.111 -22859.111 -22989.515 -22989.515 252.27595 252.27595 44036.917 44036.917 -215.2466 -215.2466 Loop time of 2245.57 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 623.768 hours/ns, 0.445 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2245.3 | 2245.3 | 2245.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03591 | 0.03591 | 0.03591 | 0.0 | 0.00 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.19193 | 0.19193 | 0.19193 | 0.0 | 0.01 Other | | 0.01819 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325270 ave 325270 max 325270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325270 Ave neighs/atom = 81.3175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22859.111 -22859.111 -22989.515 -22989.515 252.27595 252.27595 44036.917 44036.917 -215.2466 -215.2466 5000 -22861.857 -22861.857 -22994.318 -22994.318 256.2559 256.2559 44017.312 44017.312 269.2015 269.2015 Loop time of 2222.76 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 617.434 hours/ns, 0.450 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2222.5 | 2222.5 | 2222.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035791 | 0.035791 | 0.035791 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21108 | 0.21108 | 0.21108 | 0.0 | 0.01 Other | | 0.01864 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325330 ave 325330 max 325330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325330 Ave neighs/atom = 81.3325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.467959685962, Press = -484.16148534589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22861.857 -22861.857 -22994.318 -22994.318 256.2559 256.2559 44017.312 44017.312 269.2015 269.2015 6000 -22857.733 -22857.733 -22988.697 -22988.697 253.35958 253.35958 44022.958 44022.958 534.73073 534.73073 Loop time of 2234.19 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 620.609 hours/ns, 0.448 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2233.9 | 2233.9 | 2233.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036286 | 0.036286 | 0.036286 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21251 | 0.21251 | 0.21251 | 0.0 | 0.01 Other | | 0.03825 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325378 ave 325378 max 325378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325378 Ave neighs/atom = 81.3445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.877777301128, Press = -69.4958767821356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22857.733 -22857.733 -22988.697 -22988.697 253.35958 253.35958 44022.958 44022.958 534.73073 534.73073 7000 -22861.962 -22861.962 -22990.122 -22990.122 247.93519 247.93519 44012.582 44012.582 851.05749 851.05749 Loop time of 2214.27 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 615.075 hours/ns, 0.452 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2214 | 2214 | 2214 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036524 | 0.036524 | 0.036524 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23561 | 0.23561 | 0.23561 | 0.0 | 0.01 Other | | 0.03828 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325380 ave 325380 max 325380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325380 Ave neighs/atom = 81.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.030336136671, Press = -47.9463422648327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22861.962 -22861.962 -22990.122 -22990.122 247.93519 247.93519 44012.582 44012.582 851.05749 851.05749 8000 -22859.167 -22859.167 -22991.414 -22991.414 255.8403 255.8403 44018.601 44018.601 495.54519 495.54519 Loop time of 2223.83 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 617.729 hours/ns, 0.450 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2223.6 | 2223.6 | 2223.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037088 | 0.037088 | 0.037088 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19536 | 0.19536 | 0.19536 | 0.0 | 0.01 Other | | 0.0182 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325472 ave 325472 max 325472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325472 Ave neighs/atom = 81.368 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.056299431703, Press = -20.4044414571321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22859.167 -22859.167 -22991.414 -22991.414 255.8403 255.8403 44018.601 44018.601 495.54519 495.54519 9000 -22859.806 -22859.806 -22991.554 -22991.554 254.8748 254.8748 44021.849 44021.849 338.87605 338.87605 Loop time of 2249.35 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 624.820 hours/ns, 0.445 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2249.1 | 2249.1 | 2249.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036741 | 0.036741 | 0.036741 | 0.0 | 0.00 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.21402 | 0.21402 | 0.21402 | 0.0 | 0.01 Other | | 0.01845 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325484 ave 325484 max 325484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325484 Ave neighs/atom = 81.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.717592664604, Press = -10.260696991791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22859.806 -22859.806 -22991.554 -22991.554 254.8748 254.8748 44021.849 44021.849 338.87605 338.87605 10000 -22860.2 -22860.2 -22989.666 -22989.666 250.46108 250.46108 44022.478 44022.478 431.09866 431.09866 Loop time of 2230.46 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 619.572 hours/ns, 0.448 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2230.2 | 2230.2 | 2230.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056146 | 0.056146 | 0.056146 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.17411 | 0.17411 | 0.17411 | 0.0 | 0.01 Other | | 0.01817 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325368 ave 325368 max 325368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325368 Ave neighs/atom = 81.342 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.803547731441, Press = -9.37993046210338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22860.2 -22860.2 -22989.666 -22989.666 250.46108 250.46108 44022.478 44022.478 431.09866 431.09866 11000 -22859.839 -22859.839 -22987.865 -22987.865 247.67649 247.67649 44006.124 44006.124 1348.62 1348.62 Loop time of 2242.72 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 622.978 hours/ns, 0.446 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2242.5 | 2242.5 | 2242.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036009 | 0.036009 | 0.036009 | 0.0 | 0.00 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.19511 | 0.19511 | 0.19511 | 0.0 | 0.01 Other | | 0.01827 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325482 ave 325482 max 325482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325482 Ave neighs/atom = 81.3705 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.538627800262, Press = -8.02508389000131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22859.839 -22859.839 -22987.865 -22987.865 247.67649 247.67649 44006.124 44006.124 1348.62 1348.62 12000 -22861.732 -22861.732 -22992.285 -22992.285 252.56362 252.56362 43993.227 43993.227 1571.7712 1571.7712 Loop time of 2235.72 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 621.034 hours/ns, 0.447 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2235.5 | 2235.5 | 2235.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056014 | 0.056014 | 0.056014 | 0.0 | 0.00 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.17496 | 0.17496 | 0.17496 | 0.0 | 0.01 Other | | 0.01825 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325574 ave 325574 max 325574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325574 Ave neighs/atom = 81.3935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.597083842423, Press = -10.7547223910665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22861.732 -22861.732 -22992.285 -22992.285 252.56362 252.56362 43993.227 43993.227 1571.7712 1571.7712 13000 -22854.353 -22854.353 -22986.087 -22986.087 254.84689 254.84689 44011.856 44011.856 1322.8551 1322.8551 Loop time of 2233.95 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 620.542 hours/ns, 0.448 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2233.7 | 2233.7 | 2233.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095914 | 0.095914 | 0.095914 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15383 | 0.15383 | 0.15383 | 0.0 | 0.01 Other | | 0.01811 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325686 ave 325686 max 325686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325686 Ave neighs/atom = 81.4215 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.798922475245, Press = -7.82110296688554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22854.353 -22854.353 -22986.087 -22986.087 254.84689 254.84689 44011.856 44011.856 1322.8551 1322.8551 14000 -22860.595 -22860.595 -22990.972 -22990.972 252.22446 252.22446 44009.195 44009.195 928.99374 928.99374 Loop time of 2235.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 620.873 hours/ns, 0.447 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2234.9 | 2234.9 | 2234.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056084 | 0.056084 | 0.056084 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19383 | 0.19383 | 0.19383 | 0.0 | 0.01 Other | | 0.0181 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325534 ave 325534 max 325534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325534 Ave neighs/atom = 81.3835 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.911836538619, Press = -5.54438767887597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22860.595 -22860.595 -22990.972 -22990.972 252.22446 252.22446 44009.195 44009.195 928.99374 928.99374 15000 -22864.044 -22864.044 -22992.73 -22992.73 248.95285 248.95285 44005.784 44005.784 906.5047 906.5047 Loop time of 2229.45 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 619.291 hours/ns, 0.449 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2229.2 | 2229.2 | 2229.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056097 | 0.056097 | 0.056097 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19459 | 0.19459 | 0.19459 | 0.0 | 0.01 Other | | 0.01822 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325566 ave 325566 max 325566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325566 Ave neighs/atom = 81.3915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.955912226753, Press = -4.3792851449077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22864.044 -22864.044 -22992.73 -22992.73 248.95285 248.95285 44005.784 44005.784 906.5047 906.5047 16000 -22858.217 -22858.217 -22989.678 -22989.678 254.32077 254.32077 44027.799 44027.799 229.36292 229.36292 Loop time of 2231.81 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 619.948 hours/ns, 0.448 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2231.5 | 2231.5 | 2231.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05607 | 0.05607 | 0.05607 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20463 | 0.20463 | 0.20463 | 0.0 | 0.01 Other | | 0.0182 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325516 ave 325516 max 325516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325516 Ave neighs/atom = 81.379 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.854751664604, Press = -3.31159221375425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22858.217 -22858.217 -22989.678 -22989.678 254.32077 254.32077 44027.799 44027.799 229.36292 229.36292 17000 -22862.457 -22862.457 -22992.379 -22992.379 251.34381 251.34381 44021.498 44021.498 235.82057 235.82057 Loop time of 2249.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 624.785 hours/ns, 0.445 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2249 | 2249 | 2249 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036259 | 0.036259 | 0.036259 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17503 | 0.17503 | 0.17503 | 0.0 | 0.01 Other | | 0.01837 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325320 ave 325320 max 325320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325320 Ave neighs/atom = 81.33 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.808992572522, Press = -2.36959972474368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22862.457 -22862.457 -22992.379 -22992.379 251.34381 251.34381 44021.498 44021.498 235.82057 235.82057 18000 -22857.324 -22857.324 -22988.724 -22988.724 254.20231 254.20231 44024.371 44024.371 500.27272 500.27272 Loop time of 2241.4 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 622.610 hours/ns, 0.446 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2241.1 | 2241.1 | 2241.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075904 | 0.075904 | 0.075904 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2341 | 0.2341 | 0.2341 | 0.0 | 0.01 Other | | 0.01801 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325422 ave 325422 max 325422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325422 Ave neighs/atom = 81.3555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.747263188187, Press = -2.41068713176389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22857.324 -22857.324 -22988.724 -22988.724 254.20231 254.20231 44024.371 44024.371 500.27272 500.27272 19000 -22862.316 -22862.316 -22991.319 -22991.319 249.5658 249.5658 44012.046 44012.046 756.5915 756.5915 Loop time of 2248.42 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 624.560 hours/ns, 0.445 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2248.2 | 2248.2 | 2248.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056416 | 0.056416 | 0.056416 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17425 | 0.17425 | 0.17425 | 0.0 | 0.01 Other | | 0.01814 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325544 ave 325544 max 325544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325544 Ave neighs/atom = 81.386 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.801257870454, Press = -2.65436010959156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22862.316 -22862.316 -22991.319 -22991.319 249.5658 249.5658 44012.046 44012.046 756.5915 756.5915 20000 -22858.552 -22858.552 -22989.173 -22989.173 252.69544 252.69544 44005.439 44005.439 1305.8486 1305.8486 Loop time of 2233.62 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 620.450 hours/ns, 0.448 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2233.3 | 2233.3 | 2233.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056178 | 0.056178 | 0.056178 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25255 | 0.25255 | 0.25255 | 0.0 | 0.01 Other | | 0.03867 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325484 ave 325484 max 325484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325484 Ave neighs/atom = 81.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.776572394505, Press = -2.83273439262263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22858.552 -22858.552 -22989.173 -22989.173 252.69544 252.69544 44005.439 44005.439 1305.8486 1305.8486 21000 -22863.567 -22863.567 -22992.301 -22992.301 249.04459 249.04459 43990.382 43990.382 1677.7623 1677.7623 Loop time of 2226.2 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 618.388 hours/ns, 0.449 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2225.9 | 2225.9 | 2225.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056389 | 0.056389 | 0.056389 | 0.0 | 0.00 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.21489 | 0.21489 | 0.21489 | 0.0 | 0.01 Other | | 0.01848 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325542 ave 325542 max 325542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325542 Ave neighs/atom = 81.3855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.704501562874, Press = -3.10956007123152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22863.567 -22863.567 -22992.301 -22992.301 249.04459 249.04459 43990.382 43990.382 1677.7623 1677.7623 22000 -22856.303 -22856.303 -22990.342 -22990.342 259.30767 259.30767 44001.532 44001.532 1460.2138 1460.2138 Loop time of 2232.93 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 620.257 hours/ns, 0.448 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2232.6 | 2232.6 | 2232.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095949 | 0.095949 | 0.095949 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21465 | 0.21465 | 0.21465 | 0.0 | 0.01 Other | | 0.01812 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325566 ave 325566 max 325566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325566 Ave neighs/atom = 81.3915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.685546506473, Press = -2.58687929922868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22856.303 -22856.303 -22990.342 -22990.342 259.30767 259.30767 44001.532 44001.532 1460.2138 1460.2138 23000 -22861.97 -22861.97 -22992.156 -22992.156 251.85344 251.85344 43990.177 43990.177 1733.1497 1733.1497 Loop time of 2058.82 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 571.895 hours/ns, 0.486 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2058.5 | 2058.5 | 2058.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066157 | 0.066157 | 0.066157 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19507 | 0.19507 | 0.19507 | 0.0 | 0.01 Other | | 0.01811 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325524 ave 325524 max 325524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325524 Ave neighs/atom = 81.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.71387450034, Press = -2.59030097206195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22861.97 -22861.97 -22992.156 -22992.156 251.85344 251.85344 43990.177 43990.177 1733.1497 1733.1497 24000 -22857.532 -22857.532 -22989.657 -22989.657 255.60557 255.60557 44000.961 44000.961 1516.2286 1516.2286 Loop time of 2065.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 573.734 hours/ns, 0.484 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2065.2 | 2065.2 | 2065.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036004 | 0.036004 | 0.036004 | 0.0 | 0.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.17425 | 0.17425 | 0.17425 | 0.0 | 0.01 Other | | 0.01818 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325608 ave 325608 max 325608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325608 Ave neighs/atom = 81.402 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.710625423518, Press = -2.5400085395518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22857.532 -22857.532 -22989.657 -22989.657 255.60557 255.60557 44000.961 44000.961 1516.2286 1516.2286 25000 -22863.473 -22863.473 -22991.602 -22991.602 247.87508 247.87508 44008.285 44008.285 887.44129 887.44129 Loop time of 2067.63 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 574.341 hours/ns, 0.484 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2067.4 | 2067.4 | 2067.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075883 | 0.075883 | 0.075883 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17411 | 0.17411 | 0.17411 | 0.0 | 0.01 Other | | 0.01812 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325560 ave 325560 max 325560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325560 Ave neighs/atom = 81.39 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.67437347219, Press = -1.9003203112501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22863.473 -22863.473 -22991.602 -22991.602 247.87508 247.87508 44008.285 44008.285 887.44129 887.44129 26000 -22857.795 -22857.795 -22988.254 -22988.254 252.38274 252.38274 44014.979 44014.979 989.99665 989.99665 Loop time of 2059.35 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 572.042 hours/ns, 0.486 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2059.1 | 2059.1 | 2059.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05604 | 0.05604 | 0.05604 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1752 | 0.1752 | 0.1752 | 0.0 | 0.01 Other | | 0.01832 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325470 ave 325470 max 325470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325470 Ave neighs/atom = 81.3675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.651608412421, Press = -1.43514531107104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22857.795 -22857.795 -22988.254 -22988.254 252.38274 252.38274 44014.979 44014.979 989.99665 989.99665 27000 -22857.146 -22857.146 -22990.582 -22990.582 258.14083 258.14083 44015.182 44015.182 806.33898 806.33898 Loop time of 2054.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 570.774 hours/ns, 0.487 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2054.5 | 2054.5 | 2054.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036034 | 0.036034 | 0.036034 | 0.0 | 0.00 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.21426 | 0.21426 | 0.21426 | 0.0 | 0.01 Other | | 0.03814 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325428 ave 325428 max 325428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325428 Ave neighs/atom = 81.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.645761529769, Press = -0.946031338736018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22857.146 -22857.146 -22990.582 -22990.582 258.14083 258.14083 44015.182 44015.182 806.33898 806.33898 28000 -22861.05 -22861.05 -22990.116 -22990.116 249.68642 249.68642 43988.895 43988.895 1934.7581 1934.7581 Loop time of 2051.38 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 569.828 hours/ns, 0.487 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2051.2 | 2051.2 | 2051.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036075 | 0.036075 | 0.036075 | 0.0 | 0.00 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15443 | 0.15443 | 0.15443 | 0.0 | 0.01 Other | | 0.01811 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325292 ave 325292 max 325292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325292 Ave neighs/atom = 81.323 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.722157062331, Press = -0.336342997008441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22861.05 -22861.05 -22990.116 -22990.116 249.68642 249.68642 43988.895 43988.895 1934.7581 1934.7581 29000 -22855.417 -22855.417 -22987.979 -22987.979 256.44953 256.44953 43972.431 43972.431 3061.6965 3061.6965 Loop time of 1902.94 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 528.593 hours/ns, 0.526 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1902.7 | 1902.7 | 1902.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036345 | 0.036345 | 0.036345 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17556 | 0.17556 | 0.17556 | 0.0 | 0.01 Other | | 0.01819 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325588 ave 325588 max 325588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325588 Ave neighs/atom = 81.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.789655306408, Press = 0.649792578211912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22855.417 -22855.417 -22987.979 -22987.979 256.44953 256.44953 43972.431 43972.431 3061.6965 3061.6965 30000 -22862.15 -22862.15 -22990.754 -22990.754 248.79374 248.79374 43989 43989 1905.6575 1905.6575 Loop time of 1887.07 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 524.187 hours/ns, 0.530 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1886.9 | 1886.9 | 1886.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036014 | 0.036014 | 0.036014 | 0.0 | 0.00 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15443 | 0.15443 | 0.15443 | 0.0 | 0.01 Other | | 0.01818 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325618 ave 325618 max 325618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325618 Ave neighs/atom = 81.4045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.821890739063, Press = 0.247256855619013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22862.15 -22862.15 -22990.754 -22990.754 248.79374 248.79374 43989 43989 1905.6575 1905.6575 31000 -22860.045 -22860.045 -22988.718 -22988.718 248.92601 248.92601 44012.489 44012.489 1003.8258 1003.8258 Loop time of 1893.19 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 525.887 hours/ns, 0.528 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1893 | 1893 | 1893 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036397 | 0.036397 | 0.036397 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18548 | 0.18548 | 0.18548 | 0.0 | 0.01 Other | | 0.01817 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325528 ave 325528 max 325528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325528 Ave neighs/atom = 81.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.850267905721, Press = -0.336171773340194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22860.045 -22860.045 -22988.718 -22988.718 248.92601 248.92601 44012.489 44012.489 1003.8258 1003.8258 32000 -22858.199 -22858.199 -22990.097 -22990.097 255.16569 255.16569 44020.031 44020.031 597.49222 597.49222 Loop time of 1886.24 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 523.957 hours/ns, 0.530 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1886 | 1886 | 1886 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056482 | 0.056482 | 0.056482 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1553 | 0.1553 | 0.1553 | 0.0 | 0.01 Other | | 0.01822 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325368 ave 325368 max 325368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325368 Ave neighs/atom = 81.342 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.869353325676, Press = 0.00335777418227453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22858.199 -22858.199 -22990.097 -22990.097 255.16569 255.16569 44020.031 44020.031 597.49222 597.49222 33000 -22861.572 -22861.572 -22991.433 -22991.433 251.22493 251.22493 44012.947 44012.947 723.27866 723.27866 Loop time of 1883.02 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 523.060 hours/ns, 0.531 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1882.8 | 1882.8 | 1882.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036102 | 0.036102 | 0.036102 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15449 | 0.15449 | 0.15449 | 0.0 | 0.01 Other | | 0.01809 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325338 ave 325338 max 325338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325338 Ave neighs/atom = 81.3345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.867086497048, Press = 0.137209657289086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22861.572 -22861.572 -22991.433 -22991.433 251.22493 251.22493 44012.947 44012.947 723.27866 723.27866 34000 -22861.968 -22861.968 -22991.977 -22991.977 251.51154 251.51154 44013.402 44013.402 659.88859 659.88859 Loop time of 1895.48 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 526.522 hours/ns, 0.528 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1895.3 | 1895.3 | 1895.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035971 | 0.035971 | 0.035971 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15399 | 0.15399 | 0.15399 | 0.0 | 0.01 Other | | 0.01794 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325334 ave 325334 max 325334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325334 Ave neighs/atom = 81.3335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.856519469171, Press = 0.250690518028833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22861.968 -22861.968 -22991.977 -22991.977 251.51154 251.51154 44013.402 44013.402 659.88859 659.88859 35000 -22860.295 -22860.295 -22990.217 -22990.217 251.34323 251.34323 43996.039 43996.039 1636.7739 1636.7739 Loop time of 1865.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 518.177 hours/ns, 0.536 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1865.2 | 1865.2 | 1865.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036373 | 0.036373 | 0.036373 | 0.0 | 0.00 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15436 | 0.15436 | 0.15436 | 0.0 | 0.01 Other | | 0.01817 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325438 ave 325438 max 325438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325438 Ave neighs/atom = 81.3595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.835120710905, Press = 1.98048265717374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22860.295 -22860.295 -22990.217 -22990.217 251.34323 251.34323 43996.039 43996.039 1636.7739 1636.7739 36000 -22861.057 -22861.057 -22991.258 -22991.258 251.8823 251.8823 44018.572 44018.572 509.519 509.519 Loop time of 1885.76 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 523.822 hours/ns, 0.530 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1885.5 | 1885.5 | 1885.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036416 | 0.036416 | 0.036416 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15692 | 0.15692 | 0.15692 | 0.0 | 0.01 Other | | 0.01821 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325404 ave 325404 max 325404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325404 Ave neighs/atom = 81.351 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.881981735789, Press = 1.17236522069109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22861.057 -22861.057 -22991.258 -22991.258 251.8823 251.8823 44018.572 44018.572 509.519 509.519 37000 -22857.368 -22857.368 -22989.765 -22989.765 256.13249 256.13249 44030.554 44030.554 137.35205 137.35205 Loop time of 1879.51 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 522.085 hours/ns, 0.532 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1879.3 | 1879.3 | 1879.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055972 | 0.055972 | 0.055972 | 0.0 | 0.00 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.16432 | 0.16432 | 0.16432 | 0.0 | 0.01 Other | | 0.01803 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325488 ave 325488 max 325488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325488 Ave neighs/atom = 81.372 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.92455506833, Press = 0.52752831861965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22857.368 -22857.368 -22989.765 -22989.765 256.13249 256.13249 44030.554 44030.554 137.35205 137.35205 38000 -22862.304 -22862.304 -22991.307 -22991.307 249.5659 249.5659 44027.646 44027.646 -3.5686712 -3.5686712 Loop time of 1882.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 522.901 hours/ns, 0.531 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1882.1 | 1882.1 | 1882.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066165 | 0.066165 | 0.066165 | 0.0 | 0.00 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.18469 | 0.18469 | 0.18469 | 0.0 | 0.01 Other | | 0.05829 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325280 ave 325280 max 325280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325280 Ave neighs/atom = 81.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.954390252953, Press = 0.417977635443114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22862.304 -22862.304 -22991.307 -22991.307 249.5659 249.5659 44027.646 44027.646 -3.5686712 -3.5686712 39000 -22859.27 -22859.27 -22990.51 -22990.51 253.89131 253.89131 44041.291 44041.291 -473.74498 -473.74498 Loop time of 1876.02 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 521.118 hours/ns, 0.533 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1875.8 | 1875.8 | 1875.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036089 | 0.036089 | 0.036089 | 0.0 | 0.00 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.1549 | 0.1549 | 0.1549 | 0.0 | 0.01 Other | | 0.01805 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325372 ave 325372 max 325372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325372 Ave neighs/atom = 81.343 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 44030.5924464512 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0