# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.073718130588532*${_u_distance} variable latticeconst_converted equal 4.073718130588532*1 lattice fcc ${latticeconst_converted} lattice fcc 4.07371813058853 Lattice spacing in x,y,z = 4.07372 4.07372 4.07372 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.7372 40.7372 40.7372) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000458002 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 67604.0832326439 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67604.0832326439/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67604.0832326439/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 67604.0832326439/(1*1*${_u_distance}) variable V0_metal equal 67604.0832326439/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 67604.0832326439*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 67604.0832326439 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12106.288 -12106.288 -12268.158 -12268.158 313.15 313.15 67604.083 67604.083 2557.4816 2557.4816 1000 -11916.793 -11916.793 -12088.636 -12088.636 332.44139 332.44139 69829.024 69829.024 -37.390039 -37.390039 Loop time of 60.3437 on 1 procs for 1000 steps with 4000 atoms Performance: 1.432 ns/day, 16.762 hours/ns, 16.572 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 | 59.562 | 59.562 | 59.562 | 0.0 | 98.70 Neigh | 0.16569 | 0.16569 | 0.16569 | 0.0 | 0.27 Comm | 0.18638 | 0.18638 | 0.18638 | 0.0 | 0.31 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.36785 | 0.36785 | 0.36785 | 0.0 | 0.61 Other | | 0.0619 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 770560 ave 770560 max 770560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770560 Ave neighs/atom = 192.64 Neighbor list builds = 3 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11916.793 -11916.793 -12088.636 -12088.636 332.44139 332.44139 69829.024 69829.024 -37.390039 -37.390039 2000 -11936.356 -11936.356 -12096.397 -12096.397 309.61125 309.61125 69741.733 69741.733 -92.339511 -92.339511 Loop time of 60.5575 on 1 procs for 1000 steps with 4000 atoms Performance: 1.427 ns/day, 16.822 hours/ns, 16.513 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.944 | 59.944 | 59.944 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11476 | 0.11476 | 0.11476 | 0.0 | 0.19 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.47716 | 0.47716 | 0.47716 | 0.0 | 0.79 Other | | 0.022 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 769676 ave 769676 max 769676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769676 Ave neighs/atom = 192.419 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11936.356 -11936.356 -12096.397 -12096.397 309.61125 309.61125 69741.733 69741.733 -92.339511 -92.339511 3000 -11928.234 -11928.234 -12092.36 -12092.36 317.51191 317.51191 69787.298 69787.298 -32.480238 -32.480238 Loop time of 54.0686 on 1 procs for 1000 steps with 4000 atoms Performance: 1.598 ns/day, 15.019 hours/ns, 18.495 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.605 | 53.605 | 53.605 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13442 | 0.13442 | 0.13442 | 0.0 | 0.25 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.30704 | 0.30704 | 0.30704 | 0.0 | 0.57 Other | | 0.0218 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 771104 ave 771104 max 771104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771104 Ave neighs/atom = 192.776 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11928.234 -11928.234 -12092.36 -12092.36 317.51191 317.51191 69787.298 69787.298 -32.480238 -32.480238 4000 -11931.645 -11931.645 -12093.921 -12093.921 313.93523 313.93523 69738.648 69738.648 192.6571 192.6571 Loop time of 55.6317 on 1 procs for 1000 steps with 4000 atoms Performance: 1.553 ns/day, 15.453 hours/ns, 17.975 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.04 | 55.04 | 55.04 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15552 | 0.15552 | 0.15552 | 0.0 | 0.28 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.37464 | 0.37464 | 0.37464 | 0.0 | 0.67 Other | | 0.06194 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 770570 ave 770570 max 770570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770570 Ave neighs/atom = 192.643 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11931.645 -11931.645 -12093.921 -12093.921 313.93523 313.93523 69738.648 69738.648 192.6571 192.6571 5000 -11929.119 -11929.119 -12089.787 -12089.787 310.823 310.823 69800.231 69800.231 16.122052 16.122052 Loop time of 66.4479 on 1 procs for 1000 steps with 4000 atoms Performance: 1.300 ns/day, 18.458 hours/ns, 15.049 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.84 | 65.84 | 65.84 | 0.0 | 99.09 Neigh | 0.063396 | 0.063396 | 0.063396 | 0.0 | 0.10 Comm | 0.095654 | 0.095654 | 0.095654 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38724 | 0.38724 | 0.38724 | 0.0 | 0.58 Other | | 0.06164 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 771236 ave 771236 max 771236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771236 Ave neighs/atom = 192.809 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.760145591196, Press = -536.785440186691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11929.119 -11929.119 -12089.787 -12089.787 310.823 310.823 69800.231 69800.231 16.122052 16.122052 6000 -11933.863 -11933.863 -12094.565 -12094.565 310.88773 310.88773 69867.078 69867.078 -821.00174 -821.00174 Loop time of 62.9269 on 1 procs for 1000 steps with 4000 atoms Performance: 1.373 ns/day, 17.480 hours/ns, 15.891 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.204 | 62.204 | 62.204 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14591 | 0.14591 | 0.14591 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49408 | 0.49408 | 0.49408 | 0.0 | 0.79 Other | | 0.08249 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 770640 ave 770640 max 770640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770640 Ave neighs/atom = 192.66 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.645296484297, Press = -14.3722264456809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11933.863 -11933.863 -12094.565 -12094.565 310.88773 310.88773 69867.078 69867.078 -821.00174 -821.00174 7000 -11928.576 -11928.576 -12092.617 -12092.617 317.34781 317.34781 69840.197 69840.197 -455.70203 -455.70203 Loop time of 64.0068 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.780 hours/ns, 15.623 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.443 | 63.443 | 63.443 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068082 | 0.068082 | 0.068082 | 0.0 | 0.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41358 | 0.41358 | 0.41358 | 0.0 | 0.65 Other | | 0.08212 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 769926 ave 769926 max 769926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769926 Ave neighs/atom = 192.482 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.247401582598, Press = 9.69130352888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11928.576 -11928.576 -12092.617 -12092.617 317.34781 317.34781 69840.197 69840.197 -455.70203 -455.70203 8000 -11930.515 -11930.515 -12091.365 -12091.365 311.17507 311.17507 69688.886 69688.886 717.47402 717.47402 Loop time of 61.5955 on 1 procs for 1000 steps with 4000 atoms Performance: 1.403 ns/day, 17.110 hours/ns, 16.235 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.085 | 61.085 | 61.085 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095072 | 0.095072 | 0.095072 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37363 | 0.37363 | 0.37363 | 0.0 | 0.61 Other | | 0.04224 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 770008 ave 770008 max 770008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770008 Ave neighs/atom = 192.502 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.882523368551, Press = 2.52250478683449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11930.515 -11930.515 -12091.365 -12091.365 311.17507 311.17507 69688.886 69688.886 717.47402 717.47402 9000 -11937.157 -11937.157 -12095.807 -12095.807 306.91996 306.91996 69611.549 69611.549 890.14722 890.14722 Loop time of 55.7833 on 1 procs for 1000 steps with 4000 atoms Performance: 1.549 ns/day, 15.495 hours/ns, 17.927 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.228 | 55.228 | 55.228 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13032 | 0.13032 | 0.13032 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38265 | 0.38265 | 0.38265 | 0.0 | 0.69 Other | | 0.04208 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 771052 ave 771052 max 771052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771052 Ave neighs/atom = 192.763 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.803117089358, Press = -8.88134939027291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11937.157 -11937.157 -12095.807 -12095.807 306.91996 306.91996 69611.549 69611.549 890.14722 890.14722 10000 -11926.644 -11926.644 -12092.31 -12092.31 320.49161 320.49161 69805.877 69805.877 -154.72419 -154.72419 Loop time of 54.8864 on 1 procs for 1000 steps with 4000 atoms Performance: 1.574 ns/day, 15.246 hours/ns, 18.219 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.396 | 54.396 | 54.396 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1356 | 0.1356 | 0.1356 | 0.0 | 0.25 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.33299 | 0.33299 | 0.33299 | 0.0 | 0.61 Other | | 0.02231 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 772594 ave 772594 max 772594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772594 Ave neighs/atom = 193.149 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.708664340399, Press = -10.2150551969035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11926.644 -11926.644 -12092.31 -12092.31 320.49161 320.49161 69805.877 69805.877 -154.72419 -154.72419 11000 -11933.555 -11933.555 -12095.414 -12095.414 313.12619 313.12619 69812.318 69812.318 -483.76055 -483.76055 Loop time of 54.5013 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.139 hours/ns, 18.348 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.822 | 53.822 | 53.822 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17582 | 0.17582 | 0.17582 | 0.0 | 0.32 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.45188 | 0.45188 | 0.45188 | 0.0 | 0.83 Other | | 0.05183 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 770332 ave 770332 max 770332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770332 Ave neighs/atom = 192.583 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.969080010247, Press = -5.05424003333586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11933.555 -11933.555 -12095.414 -12095.414 313.12619 313.12619 69812.318 69812.318 -483.76055 -483.76055 12000 -11930.529 -11930.529 -12090.359 -12090.359 309.20339 309.20339 69822.171 69822.171 -234.19085 -234.19085 Loop time of 52.3972 on 1 procs for 1000 steps with 4000 atoms Performance: 1.649 ns/day, 14.555 hours/ns, 19.085 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.888 | 51.888 | 51.888 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11496 | 0.11496 | 0.11496 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3319 | 0.3319 | 0.3319 | 0.0 | 0.63 Other | | 0.06198 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 770418 ave 770418 max 770418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770418 Ave neighs/atom = 192.605 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.085777028842, Press = -3.96455961308363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11930.529 -11930.529 -12090.359 -12090.359 309.20339 309.20339 69822.171 69822.171 -234.19085 -234.19085 13000 -11929.313 -11929.313 -12090.529 -12090.529 311.88264 311.88264 69799.178 69799.178 -67.748301 -67.748301 Loop time of 50.5505 on 1 procs for 1000 steps with 4000 atoms Performance: 1.709 ns/day, 14.042 hours/ns, 19.782 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.073 | 50.073 | 50.073 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095152 | 0.095152 | 0.095152 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36018 | 0.36018 | 0.36018 | 0.0 | 0.71 Other | | 0.02218 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 770130 ave 770130 max 770130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770130 Ave neighs/atom = 192.532 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.965365737409, Press = 1.80296739661265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11929.313 -11929.313 -12090.529 -12090.529 311.88264 311.88264 69799.178 69799.178 -67.748301 -67.748301 14000 -11932.24 -11932.24 -12095.36 -12095.36 315.56745 315.56745 69602.156 69602.156 937.52958 937.52958 Loop time of 49.5094 on 1 procs for 1000 steps with 4000 atoms Performance: 1.745 ns/day, 13.753 hours/ns, 20.198 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.039 | 49.039 | 49.039 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11577 | 0.11577 | 0.11577 | 0.0 | 0.23 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.31291 | 0.31291 | 0.31291 | 0.0 | 0.63 Other | | 0.04216 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 770572 ave 770572 max 770572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770572 Ave neighs/atom = 192.643 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.118854837148, Press = 0.332370592406829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11932.24 -11932.24 -12095.36 -12095.36 315.56745 315.56745 69602.156 69602.156 937.52958 937.52958 15000 -11929.784 -11929.784 -12093.13 -12093.13 316.00284 316.00284 69644.707 69644.707 808.0709 808.0709 Loop time of 43.9629 on 1 procs for 1000 steps with 4000 atoms Performance: 1.965 ns/day, 12.212 hours/ns, 22.746 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.513 | 43.513 | 43.513 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09549 | 0.09549 | 0.09549 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29179 | 0.29179 | 0.29179 | 0.0 | 0.66 Other | | 0.06233 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 772230 ave 772230 max 772230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772230 Ave neighs/atom = 193.058 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.09927312647, Press = -4.47323326020537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11929.784 -11929.784 -12093.13 -12093.13 316.00284 316.00284 69644.707 69644.707 808.0709 808.0709 16000 -11929.554 -11929.554 -12090.16 -12090.16 310.70362 310.70362 69841.595 69841.595 -323.82389 -323.82389 Loop time of 45.5924 on 1 procs for 1000 steps with 4000 atoms Performance: 1.895 ns/day, 12.665 hours/ns, 21.933 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.084 | 45.084 | 45.084 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12501 | 0.12501 | 0.12501 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36123 | 0.36123 | 0.36123 | 0.0 | 0.79 Other | | 0.02203 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 771890 ave 771890 max 771890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771890 Ave neighs/atom = 192.972 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.03688605079, Press = -2.90620370686157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11929.554 -11929.554 -12090.16 -12090.16 310.70362 310.70362 69841.595 69841.595 -323.82389 -323.82389 17000 -11925.866 -11925.866 -12089.971 -12089.971 317.47202 317.47202 69882.299 69882.299 -501.75158 -501.75158 Loop time of 44.9236 on 1 procs for 1000 steps with 4000 atoms Performance: 1.923 ns/day, 12.479 hours/ns, 22.260 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.513 | 44.513 | 44.513 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07543 | 0.07543 | 0.07543 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31344 | 0.31344 | 0.31344 | 0.0 | 0.70 Other | | 0.02211 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 769728 ave 769728 max 769728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769728 Ave neighs/atom = 192.432 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.023553922715, Press = 0.807715269550163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11925.866 -11925.866 -12089.971 -12089.971 317.47202 317.47202 69882.299 69882.299 -501.75158 -501.75158 18000 -11932.371 -11932.371 -12091.031 -12091.031 306.93778 306.93778 69688.249 69688.249 624.07898 624.07898 Loop time of 45.737 on 1 procs for 1000 steps with 4000 atoms Performance: 1.889 ns/day, 12.705 hours/ns, 21.864 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.273 | 45.273 | 45.273 | 0.0 | 98.98 Neigh | 0.046565 | 0.046565 | 0.046565 | 0.0 | 0.10 Comm | 0.096167 | 0.096167 | 0.096167 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29959 | 0.29959 | 0.29959 | 0.0 | 0.66 Other | | 0.02206 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 769996 ave 769996 max 769996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769996 Ave neighs/atom = 192.499 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.1551369881, Press = 0.912866151244247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11932.371 -11932.371 -12091.031 -12091.031 306.93778 306.93778 69688.249 69688.249 624.07898 624.07898 19000 -11926.776 -11926.776 -12089.771 -12089.771 315.32552 315.32552 69673.11 69673.11 872.97875 872.97875 Loop time of 47.5526 on 1 procs for 1000 steps with 4000 atoms Performance: 1.817 ns/day, 13.209 hours/ns, 21.029 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.049 | 47.049 | 47.049 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12509 | 0.12509 | 0.12509 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35633 | 0.35633 | 0.35633 | 0.0 | 0.75 Other | | 0.02184 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 771482 ave 771482 max 771482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771482 Ave neighs/atom = 192.87 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.219759713221, Press = -2.24168108761695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11926.776 -11926.776 -12089.771 -12089.771 315.32552 315.32552 69673.11 69673.11 872.97875 872.97875 20000 -11931.484 -11931.484 -12094.687 -12094.687 315.726 315.726 69766.921 69766.921 -73.012484 -73.012484 Loop time of 50.7716 on 1 procs for 1000 steps with 4000 atoms Performance: 1.702 ns/day, 14.103 hours/ns, 19.696 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.113 | 50.113 | 50.113 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17474 | 0.17474 | 0.17474 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42158 | 0.42158 | 0.42158 | 0.0 | 0.83 Other | | 0.0619 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 771338 ave 771338 max 771338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771338 Ave neighs/atom = 192.834 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.217544038466, Press = -2.65734186001677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11931.484 -11931.484 -12094.687 -12094.687 315.726 315.726 69766.921 69766.921 -73.012484 -73.012484 21000 -11926.99 -11926.99 -12089.889 -12089.889 315.14048 315.14048 69820.029 69820.029 -225.5168 -225.5168 Loop time of 57.7473 on 1 procs for 1000 steps with 4000 atoms Performance: 1.496 ns/day, 16.041 hours/ns, 17.317 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.211 | 57.211 | 57.211 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1041 | 0.1041 | 0.1041 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37029 | 0.37029 | 0.37029 | 0.0 | 0.64 Other | | 0.06195 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 770740 ave 770740 max 770740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770740 Ave neighs/atom = 192.685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.304978062327, Press = -1.92440420290034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11926.99 -11926.99 -12089.889 -12089.889 315.14048 315.14048 69820.029 69820.029 -225.5168 -225.5168 22000 -11933.998 -11933.998 -12097.784 -12097.784 316.85495 316.85495 69782.144 69782.144 -349.39104 -349.39104 Loop time of 54.3038 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.084 hours/ns, 18.415 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.746 | 53.746 | 53.746 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11449 | 0.11449 | 0.11449 | 0.0 | 0.21 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.40015 | 0.40015 | 0.40015 | 0.0 | 0.74 Other | | 0.04264 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 769866 ave 769866 max 769866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769866 Ave neighs/atom = 192.466 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.27073411806, Press = -0.23717852890128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11933.998 -11933.998 -12097.784 -12097.784 316.85495 316.85495 69782.144 69782.144 -349.39104 -349.39104 23000 -11929.439 -11929.439 -12093.119 -12093.119 316.64957 316.64957 69699.02 69699.02 472.74657 472.74657 Loop time of 58.5571 on 1 procs for 1000 steps with 4000 atoms Performance: 1.475 ns/day, 16.266 hours/ns, 17.077 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.853 | 57.853 | 57.853 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15407 | 0.15407 | 0.15407 | 0.0 | 0.26 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.45786 | 0.45786 | 0.45786 | 0.0 | 0.78 Other | | 0.09256 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 770728 ave 770728 max 770728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770728 Ave neighs/atom = 192.682 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.210959462092, Press = 0.837060441222599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11929.439 -11929.439 -12093.119 -12093.119 316.64957 316.64957 69699.02 69699.02 472.74657 472.74657 24000 -11933.24 -11933.24 -12093.884 -12093.884 310.77613 310.77613 69467.74 69467.74 2059.0108 2059.0108 Loop time of 62.962 on 1 procs for 1000 steps with 4000 atoms Performance: 1.372 ns/day, 17.489 hours/ns, 15.883 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.414 | 62.414 | 62.414 | 0.0 | 99.13 Neigh | 0.063454 | 0.063454 | 0.063454 | 0.0 | 0.10 Comm | 0.13457 | 0.13457 | 0.13457 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32841 | 0.32841 | 0.32841 | 0.0 | 0.52 Other | | 0.021 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 771632 ave 771632 max 771632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771632 Ave neighs/atom = 192.908 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.136038561062, Press = -0.461458306138648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11933.24 -11933.24 -12093.884 -12093.884 310.77613 310.77613 69467.74 69467.74 2059.0108 2059.0108 25000 -11933.886 -11933.886 -12095.112 -12095.112 311.90406 311.90406 69692.416 69692.416 316.23961 316.23961 Loop time of 59.5326 on 1 procs for 1000 steps with 4000 atoms Performance: 1.451 ns/day, 16.537 hours/ns, 16.798 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.807 | 58.807 | 58.807 | 0.0 | 98.78 Neigh | 0.09527 | 0.09527 | 0.09527 | 0.0 | 0.16 Comm | 0.19445 | 0.19445 | 0.19445 | 0.0 | 0.33 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.38487 | 0.38487 | 0.38487 | 0.0 | 0.65 Other | | 0.05093 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 768622 ave 768622 max 768622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768622 Ave neighs/atom = 192.155 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.025096076142, Press = -1.41924895507898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11933.886 -11933.886 -12095.112 -12095.112 311.90406 311.90406 69692.416 69692.416 316.23961 316.23961 26000 -11932.18 -11932.18 -12092.871 -12092.871 310.86788 310.86788 69787.433 69787.433 -154.36233 -154.36233 Loop time of 55.3383 on 1 procs for 1000 steps with 4000 atoms Performance: 1.561 ns/day, 15.372 hours/ns, 18.071 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.878 | 54.878 | 54.878 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073612 | 0.073612 | 0.073612 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34586 | 0.34586 | 0.34586 | 0.0 | 0.62 Other | | 0.04118 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 771310 ave 771310 max 771310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771310 Ave neighs/atom = 192.827 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.028497594722, Press = -1.32651441888031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11932.18 -11932.18 -12092.871 -12092.871 310.86788 310.86788 69787.433 69787.433 -154.36233 -154.36233 27000 -11929.595 -11929.595 -12092.176 -12092.176 314.52441 314.52441 69827.073 69827.073 -360.46871 -360.46871 Loop time of 56.0147 on 1 procs for 1000 steps with 4000 atoms Performance: 1.542 ns/day, 15.560 hours/ns, 17.852 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.496 | 55.496 | 55.496 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13344 | 0.13344 | 0.13344 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.26385 | 0.26385 | 0.26385 | 0.0 | 0.47 Other | | 0.1209 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 770466 ave 770466 max 770466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770466 Ave neighs/atom = 192.617 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 69766.7124654825 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0