# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.8430149257183075*${_u_distance} variable latticeconst_converted equal 4.8430149257183075*1 lattice bcc ${latticeconst_converted} lattice bcc 4.84301492571831 Lattice spacing in x,y,z = 4.84301 4.84301 4.84301 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (48.4301 48.4301 48.4301) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000297785 secs variable mass_converted equal 85.4678*${_u_mass} variable mass_converted equal 85.4678*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Rb mass 1 ${mass_converted} mass 1 85.4678 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 113591.915342689 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 113591.915342689/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 113591.915342689/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 113591.915342689/(1*1*${_u_distance}) variable V0_metal equal 113591.915342689/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 113591.915342689*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 113591.915342689 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.294 | 8.294 | 8.294 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7373.8038 -7373.8038 -7454.719 -7454.719 313.15 313.15 113591.92 113591.92 760.85488 760.85488 1000 -7349.1943 -7349.1943 -7434.1331 -7434.1331 328.72164 328.72164 114047.5 114047.5 823.04319 823.04319 Loop time of 21.1318 on 1 procs for 1000 steps with 2000 atoms Performance: 4.089 ns/day, 5.870 hours/ns, 47.322 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.72 | 20.72 | 20.72 | 0.0 | 98.05 Neigh | 0.11085 | 0.11085 | 0.11085 | 0.0 | 0.52 Comm | 0.14011 | 0.14011 | 0.14011 | 0.0 | 0.66 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14651 | 0.14651 | 0.14651 | 0.0 | 0.69 Other | | 0.01471 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24867e+06 ave 1.24867e+06 max 1.24867e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1248674 Ave neighs/atom = 624.337 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7349.1943 -7349.1943 -7434.1331 -7434.1331 328.72164 328.72164 114047.5 114047.5 823.04319 823.04319 2000 -7419.3999 -7419.3999 -7503.8941 -7503.8941 327.00131 327.00131 113604.02 113604.02 263.66485 263.66485 Loop time of 22.2961 on 1 procs for 1000 steps with 2000 atoms Performance: 3.875 ns/day, 6.193 hours/ns, 44.851 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.578 | 21.578 | 21.578 | 0.0 | 96.78 Neigh | 0.26284 | 0.26284 | 0.26284 | 0.0 | 1.18 Comm | 0.10248 | 0.10248 | 0.10248 | 0.0 | 0.46 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.2975 | 0.2975 | 0.2975 | 0.0 | 1.33 Other | | 0.05473 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10662 ave 10662 max 10662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2637e+06 ave 1.2637e+06 max 1.2637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263696 Ave neighs/atom = 631.848 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7419.3999 -7419.3999 -7503.8941 -7503.8941 327.00131 327.00131 113604.02 113604.02 263.66485 263.66485 3000 -7441.0439 -7441.0439 -7515.5185 -7515.5185 288.2243 288.2243 113476.04 113476.04 649.01799 649.01799 Loop time of 21.2746 on 1 procs for 1000 steps with 2000 atoms Performance: 4.061 ns/day, 5.910 hours/ns, 47.004 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.673 | 20.673 | 20.673 | 0.0 | 97.17 Neigh | 0.19948 | 0.19948 | 0.19948 | 0.0 | 0.94 Comm | 0.11987 | 0.11987 | 0.11987 | 0.0 | 0.56 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.20716 | 0.20716 | 0.20716 | 0.0 | 0.97 Other | | 0.07466 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26588e+06 ave 1.26588e+06 max 1.26588e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1265880 Ave neighs/atom = 632.94 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7441.0439 -7441.0439 -7515.5185 -7515.5185 288.2243 288.2243 113476.04 113476.04 649.01799 649.01799 4000 -7440.7265 -7440.7265 -7523.0327 -7523.0327 318.53355 318.53355 113493.96 113493.96 152.76635 152.76635 Loop time of 21.4101 on 1 procs for 1000 steps with 2000 atoms Performance: 4.035 ns/day, 5.947 hours/ns, 46.707 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.011 | 21.011 | 21.011 | 0.0 | 98.13 Neigh | 0.097399 | 0.097399 | 0.097399 | 0.0 | 0.45 Comm | 0.15009 | 0.15009 | 0.15009 | 0.0 | 0.70 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13727 | 0.13727 | 0.13727 | 0.0 | 0.64 Other | | 0.01483 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10622 ave 10622 max 10622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27043e+06 ave 1.27043e+06 max 1.27043e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1270426 Ave neighs/atom = 635.213 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7440.7265 -7440.7265 -7523.0327 -7523.0327 318.53355 318.53355 113493.96 113493.96 152.76635 152.76635 5000 -7440.6281 -7440.6281 -7520.0587 -7520.0587 307.40472 307.40472 113547.28 113547.28 71.634641 71.634641 Loop time of 22.5079 on 1 procs for 1000 steps with 2000 atoms Performance: 3.839 ns/day, 6.252 hours/ns, 44.429 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.097 | 22.097 | 22.097 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15841 | 0.15841 | 0.15841 | 0.0 | 0.70 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23785 | 0.23785 | 0.23785 | 0.0 | 1.06 Other | | 0.01467 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10634 ave 10634 max 10634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27017e+06 ave 1.27017e+06 max 1.27017e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1270170 Ave neighs/atom = 635.085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 320.16493526664, Press = 56.7195528078013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7440.6281 -7440.6281 -7520.0587 -7520.0587 307.40472 307.40472 113547.28 113547.28 71.634641 71.634641 6000 -7437.8731 -7437.8731 -7522.2701 -7522.2701 326.62536 326.62536 113640.85 113640.85 -842.84088 -842.84088 Loop time of 21.5318 on 1 procs for 1000 steps with 2000 atoms Performance: 4.013 ns/day, 5.981 hours/ns, 46.443 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.228 | 21.228 | 21.228 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098979 | 0.098979 | 0.098979 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19048 | 0.19048 | 0.19048 | 0.0 | 0.88 Other | | 0.01484 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10638 ave 10638 max 10638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27027e+06 ave 1.27027e+06 max 1.27027e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1270272 Ave neighs/atom = 635.136 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.08758078836, Press = -4.00156094817215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7437.8731 -7437.8731 -7522.2701 -7522.2701 326.62536 326.62536 113640.85 113640.85 -842.84088 -842.84088 7000 -7438.4671 -7438.4671 -7519.9418 -7519.9418 315.31522 315.31522 113714.04 113714.04 -1294.813 -1294.813 Loop time of 21.7882 on 1 procs for 1000 steps with 2000 atoms Performance: 3.965 ns/day, 6.052 hours/ns, 45.896 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.304 | 21.304 | 21.304 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19891 | 0.19891 | 0.19891 | 0.0 | 0.91 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25048 | 0.25048 | 0.25048 | 0.0 | 1.15 Other | | 0.03474 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10621 ave 10621 max 10621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27015e+06 ave 1.27015e+06 max 1.27015e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1270150 Ave neighs/atom = 635.075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.200474921659, Press = -12.5382327475224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7438.4671 -7438.4671 -7519.9418 -7519.9418 315.31522 315.31522 113714.04 113714.04 -1294.813 -1294.813 8000 -7441.3505 -7441.3505 -7519.3772 -7519.3772 301.97114 301.97114 113485.22 113485.22 333.87338 333.87338 Loop time of 21.0379 on 1 procs for 1000 steps with 2000 atoms Performance: 4.107 ns/day, 5.844 hours/ns, 47.533 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.663 | 20.663 | 20.663 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079132 | 0.079132 | 0.079132 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2606 | 0.2606 | 0.2606 | 0.0 | 1.24 Other | | 0.03477 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10611 ave 10611 max 10611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26888e+06 ave 1.26888e+06 max 1.26888e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1268880 Ave neighs/atom = 634.44 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.370725058305, Press = -4.12821209127479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7441.3505 -7441.3505 -7519.3772 -7519.3772 301.97114 301.97114 113485.22 113485.22 333.87338 333.87338 9000 -7442.7238 -7442.7238 -7525.2572 -7525.2572 319.4127 319.4127 113458.48 113458.48 237.17653 237.17653 Loop time of 20.7592 on 1 procs for 1000 steps with 2000 atoms Performance: 4.162 ns/day, 5.766 hours/ns, 48.171 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.436 | 20.436 | 20.436 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078288 | 0.078288 | 0.078288 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23011 | 0.23011 | 0.23011 | 0.0 | 1.11 Other | | 0.0148 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10632 ave 10632 max 10632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27046e+06 ave 1.27046e+06 max 1.27046e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1270460 Ave neighs/atom = 635.23 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.038626504854, Press = 2.11398328634862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7442.7238 -7442.7238 -7525.2572 -7525.2572 319.4127 319.4127 113458.48 113458.48 237.17653 237.17653 10000 -7445.1442 -7445.1442 -7523.8669 -7523.8669 304.66507 304.66507 113537.83 113537.83 -241.67298 -241.67298 Loop time of 21.3251 on 1 procs for 1000 steps with 2000 atoms Performance: 4.052 ns/day, 5.924 hours/ns, 46.893 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.988 | 20.988 | 20.988 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079037 | 0.079037 | 0.079037 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24341 | 0.24341 | 0.24341 | 0.0 | 1.14 Other | | 0.01483 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10638 ave 10638 max 10638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27123e+06 ave 1.27123e+06 max 1.27123e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1271234 Ave neighs/atom = 635.617 Neighbor list builds = 0 Dangerous builds = 0 if "${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" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.098626046739, Press = -3.15281748833104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7445.1442 -7445.1442 -7523.8669 -7523.8669 304.66507 304.66507 113537.83 113537.83 -241.67298 -241.67298 11000 -7439.7057 -7439.7057 -7522.211 -7522.211 319.30432 319.30432 113450.9 113450.9 493.06931 493.06931 Loop time of 21.2609 on 1 procs for 1000 steps with 2000 atoms Performance: 4.064 ns/day, 5.906 hours/ns, 47.035 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.806 | 20.806 | 20.806 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17897 | 0.17897 | 0.17897 | 0.0 | 0.84 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.24064 | 0.24064 | 0.24064 | 0.0 | 1.13 Other | | 0.03483 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10648 ave 10648 max 10648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.271e+06 ave 1.271e+06 max 1.271e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1271000 Ave neighs/atom = 635.5 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.610676531938, Press = -0.937057087340476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7439.7057 -7439.7057 -7522.211 -7522.211 319.30432 319.30432 113450.9 113450.9 493.06931 493.06931 12000 -7440.5161 -7440.5161 -7521.2422 -7521.2422 312.41802 312.41802 113518.7 113518.7 2.4749255 2.4749255 Loop time of 21.3601 on 1 procs for 1000 steps with 2000 atoms Performance: 4.045 ns/day, 5.933 hours/ns, 46.816 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.965 | 20.965 | 20.965 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10874 | 0.10874 | 0.10874 | 0.0 | 0.51 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23107 | 0.23107 | 0.23107 | 0.0 | 1.08 Other | | 0.05482 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10633 ave 10633 max 10633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27098e+06 ave 1.27098e+06 max 1.27098e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1270978 Ave neighs/atom = 635.489 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.390694241772, Press = 1.42917285548739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7440.5161 -7440.5161 -7521.2422 -7521.2422 312.41802 312.41802 113518.7 113518.7 2.4749255 2.4749255 13000 -7443.0905 -7443.0905 -7523.5768 -7523.5768 311.49027 311.49027 113720.49 113720.49 -1648.2201 -1648.2201 Loop time of 21.3744 on 1 procs for 1000 steps with 2000 atoms Performance: 4.042 ns/day, 5.937 hours/ns, 46.785 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.071 | 21.071 | 21.071 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078361 | 0.078361 | 0.078361 | 0.0 | 0.37 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21011 | 0.21011 | 0.21011 | 0.0 | 0.98 Other | | 0.01476 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10652 ave 10652 max 10652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27081e+06 ave 1.27081e+06 max 1.27081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1270814 Ave neighs/atom = 635.407 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.410113038054, Press = 0.516289991823128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7443.0905 -7443.0905 -7523.5768 -7523.5768 311.49027 311.49027 113720.49 113720.49 -1648.2201 -1648.2201 14000 -7437.7411 -7437.7411 -7519.3496 -7519.3496 315.8333 315.8333 113553.01 113553.01 -0.0095067462 -0.0095067462 Loop time of 21.9827 on 1 procs for 1000 steps with 2000 atoms Performance: 3.930 ns/day, 6.106 hours/ns, 45.490 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.618 | 21.618 | 21.618 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099239 | 0.099239 | 0.099239 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19036 | 0.19036 | 0.19036 | 0.0 | 0.87 Other | | 0.07486 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10620 ave 10620 max 10620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26837e+06 ave 1.26837e+06 max 1.26837e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1268372 Ave neighs/atom = 634.186 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.534276566821, Press = -1.24666469407661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7437.7411 -7437.7411 -7519.3496 -7519.3496 315.8333 315.8333 113553.01 113553.01 -0.0095067461 -0.0095067461 15000 -7443.0572 -7443.0572 -7521.7583 -7521.7583 304.58135 304.58135 113517.88 113517.88 35.029808 35.029808 Loop time of 21.0421 on 1 procs for 1000 steps with 2000 atoms Performance: 4.106 ns/day, 5.845 hours/ns, 47.524 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.618 | 20.618 | 20.618 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1288 | 0.1288 | 0.1288 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24077 | 0.24077 | 0.24077 | 0.0 | 1.14 Other | | 0.05472 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10634 ave 10634 max 10634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27063e+06 ave 1.27063e+06 max 1.27063e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1270634 Ave neighs/atom = 635.317 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.663410909297, Press = 0.482246162937147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7443.0572 -7443.0572 -7521.7583 -7521.7583 304.58135 304.58135 113517.88 113517.88 35.029808 35.029808 16000 -7438.138 -7438.138 -7520.923 -7520.923 320.38662 320.38662 113571.07 113571.07 -315.86376 -315.86376 Loop time of 20.0166 on 1 procs for 1000 steps with 2000 atoms Performance: 4.316 ns/day, 5.560 hours/ns, 49.959 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.693 | 19.693 | 19.693 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098691 | 0.098691 | 0.098691 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17015 | 0.17015 | 0.17015 | 0.0 | 0.85 Other | | 0.05476 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27128e+06 ave 1.27128e+06 max 1.27128e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1271276 Ave neighs/atom = 635.638 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.849172636337, Press = -0.067274132612448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7438.138 -7438.138 -7520.923 -7520.923 320.38662 320.38662 113571.07 113571.07 -315.86376 -315.86376 17000 -7440.7835 -7440.7835 -7522.88 -7522.88 317.72211 317.72211 113504.94 113504.94 59.672533 59.672533 Loop time of 20.666 on 1 procs for 1000 steps with 2000 atoms Performance: 4.181 ns/day, 5.741 hours/ns, 48.389 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.422 | 20.422 | 20.422 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11866 | 0.11866 | 0.11866 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11055 | 0.11055 | 0.11055 | 0.0 | 0.53 Other | | 0.01452 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27008e+06 ave 1.27008e+06 max 1.27008e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1270078 Ave neighs/atom = 635.039 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.745402773206, Press = -0.470091444988045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7440.7835 -7440.7835 -7522.88 -7522.88 317.72211 317.72211 113504.94 113504.94 59.672533 59.672533 18000 -7440.1626 -7440.1626 -7521.9055 -7521.9055 316.35373 316.35373 113552.8 113552.8 -170.10313 -170.10313 Loop time of 20.8948 on 1 procs for 1000 steps with 2000 atoms Performance: 4.135 ns/day, 5.804 hours/ns, 47.859 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.534 | 20.534 | 20.534 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11869 | 0.11869 | 0.11869 | 0.0 | 0.57 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22717 | 0.22717 | 0.22717 | 0.0 | 1.09 Other | | 0.01474 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10626 ave 10626 max 10626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27081e+06 ave 1.27081e+06 max 1.27081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1270808 Ave neighs/atom = 635.404 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.565889864862, Press = -0.996297798553831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7440.1626 -7440.1626 -7521.9055 -7521.9055 316.35373 316.35373 113552.8 113552.8 -170.10313 -170.10313 19000 -7443.1591 -7443.1591 -7523.6923 -7523.6923 311.67199 311.67199 113452.78 113452.78 382.9687 382.9687 Loop time of 21.8855 on 1 procs for 1000 steps with 2000 atoms Performance: 3.948 ns/day, 6.079 hours/ns, 45.692 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.41 | 21.41 | 21.41 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14889 | 0.14889 | 0.14889 | 0.0 | 0.68 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.29155 | 0.29155 | 0.29155 | 0.0 | 1.33 Other | | 0.0348 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10621 ave 10621 max 10621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27059e+06 ave 1.27059e+06 max 1.27059e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1270588 Ave neighs/atom = 635.294 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.461618466807, Press = -0.0439644833705818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7443.1591 -7443.1591 -7523.6923 -7523.6923 311.67199 311.67199 113452.78 113452.78 382.9687 382.9687 20000 -7440.4762 -7440.4762 -7523.4741 -7523.4741 321.21013 321.21013 113657 113657 -1101.1633 -1101.1633 Loop time of 21.069 on 1 procs for 1000 steps with 2000 atoms Performance: 4.101 ns/day, 5.853 hours/ns, 47.463 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.667 | 20.667 | 20.667 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13463 | 0.13463 | 0.13463 | 0.0 | 0.64 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19223 | 0.19223 | 0.19223 | 0.0 | 0.91 Other | | 0.07507 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27129e+06 ave 1.27129e+06 max 1.27129e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1271290 Ave neighs/atom = 635.645 Neighbor list builds = 0 Dangerous builds = 0 if "${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 113518.752661512 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0