# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.051526293158533*${_u_distance} variable latticeconst_converted equal 4.051526293158533*1 lattice fcc ${latticeconst_converted} lattice fcc 4.05152629315853 Lattice spacing in x,y,z = 4.05153 4.05153 4.05153 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.5153 40.5153 40.5153) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000381947 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 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 66505.2583784393 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66505.2583784393/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66505.2583784393/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66505.2583784393/(1*1*${_u_distance}) variable V0_metal equal 66505.2583784393/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66505.2583784393*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66505.2583784393 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13317.853 -13317.853 -13448.709 -13448.709 253.15 253.15 66505.258 66505.258 2101.6756 2101.6756 1000 -13172.962 -13172.962 -13307.823 -13307.823 260.89626 260.89626 67663.882 67663.882 -95.211185 -95.211185 Loop time of 23.8517 on 1 procs for 1000 steps with 4000 atoms Performance: 3.622 ns/day, 6.625 hours/ns, 41.926 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.221 | 23.221 | 23.221 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080198 | 0.080198 | 0.080198 | 0.0 | 0.34 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.50965 | 0.50965 | 0.50965 | 0.0 | 2.14 Other | | 0.04046 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13172.962 -13172.962 -13307.823 -13307.823 260.89626 260.89626 67663.882 67663.882 -95.211185 -95.211185 2000 -13184.892 -13184.892 -13313.877 -13313.877 249.53129 249.53129 67608.748 67608.748 -31.258592 -31.258592 Loop time of 24.8162 on 1 procs for 1000 steps with 4000 atoms Performance: 3.482 ns/day, 6.893 hours/ns, 40.296 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.31 | 24.31 | 24.31 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11013 | 0.11013 | 0.11013 | 0.0 | 0.44 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.35605 | 0.35605 | 0.35605 | 0.0 | 1.43 Other | | 0.04002 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536572 ave 536572 max 536572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536572 Ave neighs/atom = 134.143 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13184.892 -13184.892 -13313.877 -13313.877 249.53129 249.53129 67608.748 67608.748 -31.258592 -31.258592 3000 -13179.807 -13179.807 -13311.619 -13311.619 254.99864 254.99864 67601.888 67601.888 343.95233 343.95233 Loop time of 24.8196 on 1 procs for 1000 steps with 4000 atoms Performance: 3.481 ns/day, 6.894 hours/ns, 40.291 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.376 | 24.376 | 24.376 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097354 | 0.097354 | 0.097354 | 0.0 | 0.39 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.32558 | 0.32558 | 0.32558 | 0.0 | 1.31 Other | | 0.02037 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536580 ave 536580 max 536580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536580 Ave neighs/atom = 134.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13179.807 -13179.807 -13311.619 -13311.619 254.99864 254.99864 67601.888 67601.888 343.95233 343.95233 4000 -13181.552 -13181.552 -13310.796 -13310.796 250.03291 250.03291 67647.501 67647.501 -245.15292 -245.15292 Loop time of 25.1914 on 1 procs for 1000 steps with 4000 atoms Performance: 3.430 ns/day, 6.998 hours/ns, 39.696 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.675 | 24.675 | 24.675 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10019 | 0.10019 | 0.10019 | 0.0 | 0.40 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.35579 | 0.35579 | 0.35579 | 0.0 | 1.41 Other | | 0.06021 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536528 ave 536528 max 536528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536528 Ave neighs/atom = 134.132 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13181.552 -13181.552 -13310.796 -13310.796 250.03291 250.03291 67647.501 67647.501 -245.15292 -245.15292 5000 -13182.278 -13182.278 -13312.459 -13312.459 251.84226 251.84226 67649.951 67649.951 -445.3433 -445.3433 Loop time of 25.5494 on 1 procs for 1000 steps with 4000 atoms Performance: 3.382 ns/day, 7.097 hours/ns, 39.140 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.061 | 25.061 | 25.061 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071294 | 0.071294 | 0.071294 | 0.0 | 0.28 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.39663 | 0.39663 | 0.39663 | 0.0 | 1.55 Other | | 0.02025 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536572 ave 536572 max 536572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536572 Ave neighs/atom = 134.143 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 254.54905044455, Press = 476.776447641775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13182.278 -13182.278 -13312.459 -13312.459 251.84226 251.84226 67649.951 67649.951 -445.3433 -445.3433 6000 -13179.463 -13179.463 -13311.124 -13311.124 254.70629 254.70629 67511.368 67511.368 1586.0981 1586.0981 Loop time of 25.8452 on 1 procs for 1000 steps with 4000 atoms Performance: 3.343 ns/day, 7.179 hours/ns, 38.692 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.4 | 25.4 | 25.4 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12068 | 0.12068 | 0.12068 | 0.0 | 0.47 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.28401 | 0.28401 | 0.28401 | 0.0 | 1.10 Other | | 0.0405 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536600 ave 536600 max 536600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536600 Ave neighs/atom = 134.15 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.801730938082, Press = 36.3221764952959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13179.463 -13179.463 -13311.124 -13311.124 254.70629 254.70629 67511.368 67511.368 1586.0981 1586.0981 7000 -13183.271 -13183.271 -13312.361 -13312.361 249.73363 249.73363 67633.408 67633.408 -203.95991 -203.95991 Loop time of 26.5028 on 1 procs for 1000 steps with 4000 atoms Performance: 3.260 ns/day, 7.362 hours/ns, 37.732 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.887 | 25.887 | 25.887 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10075 | 0.10075 | 0.10075 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.45237 | 0.45237 | 0.45237 | 0.0 | 1.71 Other | | 0.06277 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536614 ave 536614 max 536614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536614 Ave neighs/atom = 134.154 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.133209025804, Press = -1.29935665696606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13183.271 -13183.271 -13312.361 -13312.361 249.73363 249.73363 67633.408 67633.408 -203.95991 -203.95991 8000 -13180.927 -13180.927 -13309.138 -13309.138 248.03234 248.03234 67652.603 67652.603 -149.827 -149.827 Loop time of 26.095 on 1 procs for 1000 steps with 4000 atoms Performance: 3.311 ns/day, 7.249 hours/ns, 38.322 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.581 | 25.581 | 25.581 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082381 | 0.082381 | 0.082381 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3913 | 0.3913 | 0.3913 | 0.0 | 1.50 Other | | 0.04023 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536600 ave 536600 max 536600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536600 Ave neighs/atom = 134.15 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.969013999375, Press = 11.1233037410567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13180.927 -13180.927 -13309.138 -13309.138 248.03234 248.03234 67652.603 67652.603 -149.827 -149.827 9000 -13185.889 -13185.889 -13313.644 -13313.644 247.14948 247.14948 67581.171 67581.171 345.85489 345.85489 Loop time of 23.6656 on 1 procs for 1000 steps with 4000 atoms Performance: 3.651 ns/day, 6.574 hours/ns, 42.255 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.256 | 23.256 | 23.256 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040054 | 0.040054 | 0.040054 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32999 | 0.32999 | 0.32999 | 0.0 | 1.39 Other | | 0.04004 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536514 ave 536514 max 536514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536514 Ave neighs/atom = 134.129 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.742817419929, Press = 8.23305397277743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13185.889 -13185.889 -13313.644 -13313.644 247.14948 247.14948 67581.171 67581.171 345.85489 345.85489 10000 -13178.151 -13178.151 -13310.416 -13310.416 255.87553 255.87553 67612.683 67612.683 327.44589 327.44589 Loop time of 25.9174 on 1 procs for 1000 steps with 4000 atoms Performance: 3.334 ns/day, 7.199 hours/ns, 38.584 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.373 | 25.373 | 25.373 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080088 | 0.080088 | 0.080088 | 0.0 | 0.31 Output | 0.002224 | 0.002224 | 0.002224 | 0.0 | 0.01 Modify | 0.36159 | 0.36159 | 0.36159 | 0.0 | 1.40 Other | | 0.1002 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536600 ave 536600 max 536600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536600 Ave neighs/atom = 134.15 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.662319062296, Press = 3.31763596065142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13178.151 -13178.151 -13310.416 -13310.416 255.87553 255.87553 67612.683 67612.683 327.44589 327.44589 11000 -13181.397 -13181.397 -13311.961 -13311.961 252.58436 252.58436 67709.223 67709.223 -1184.0762 -1184.0762 Loop time of 25.0488 on 1 procs for 1000 steps with 4000 atoms Performance: 3.449 ns/day, 6.958 hours/ns, 39.922 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.586 | 24.586 | 24.586 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08054 | 0.08054 | 0.08054 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34218 | 0.34218 | 0.34218 | 0.0 | 1.37 Other | | 0.04019 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536598 ave 536598 max 536598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536598 Ave neighs/atom = 134.149 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.744871254919, Press = 3.69133563302004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13181.397 -13181.397 -13311.961 -13311.961 252.58436 252.58436 67709.223 67709.223 -1184.0762 -1184.0762 12000 -13180.722 -13180.722 -13313.14 -13313.14 256.17147 256.17147 67608.585 67608.585 98.377234 98.377234 Loop time of 26.1833 on 1 procs for 1000 steps with 4000 atoms Performance: 3.300 ns/day, 7.273 hours/ns, 38.192 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.732 | 25.732 | 25.732 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060448 | 0.060448 | 0.060448 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3508 | 0.3508 | 0.3508 | 0.0 | 1.34 Other | | 0.04016 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536498 ave 536498 max 536498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536498 Ave neighs/atom = 134.125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.780822508088, Press = 10.5800884743722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13180.722 -13180.722 -13313.14 -13313.14 256.17147 256.17147 67608.585 67608.585 98.377234 98.377234 13000 -13186.528 -13186.528 -13314.528 -13314.528 247.62474 247.62474 67529.446 67529.446 958.71122 958.71122 Loop time of 24.1253 on 1 procs for 1000 steps with 4000 atoms Performance: 3.581 ns/day, 6.701 hours/ns, 41.450 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.633 | 23.633 | 23.633 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10759 | 0.10759 | 0.10759 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34479 | 0.34479 | 0.34479 | 0.0 | 1.43 Other | | 0.04007 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536560 ave 536560 max 536560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536560 Ave neighs/atom = 134.14 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.708123998563, Press = 1.81980346430795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13186.528 -13186.528 -13314.528 -13314.528 247.62474 247.62474 67529.446 67529.446 958.71122 958.71122 14000 -13179.108 -13179.108 -13310.31 -13310.31 253.8178 253.8178 67653.686 67653.686 -239.4614 -239.4614 Loop time of 26.052 on 1 procs for 1000 steps with 4000 atoms Performance: 3.316 ns/day, 7.237 hours/ns, 38.385 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.497 | 25.497 | 25.497 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12106 | 0.12106 | 0.12106 | 0.0 | 0.46 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3734 | 0.3734 | 0.3734 | 0.0 | 1.43 Other | | 0.06051 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536584 ave 536584 max 536584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536584 Ave neighs/atom = 134.146 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.679137696213, Press = 1.94547335449403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13179.108 -13179.108 -13310.31 -13310.31 253.8178 253.8178 67653.686 67653.686 -239.4614 -239.4614 15000 -13183.853 -13183.853 -13311.369 -13311.369 246.68829 246.68829 67610.273 67610.273 185.10796 185.10796 Loop time of 28.4156 on 1 procs for 1000 steps with 4000 atoms Performance: 3.041 ns/day, 7.893 hours/ns, 35.192 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.86 | 27.86 | 27.86 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10073 | 0.10073 | 0.10073 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.435 | 0.435 | 0.435 | 0.0 | 1.53 Other | | 0.02011 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536580 ave 536580 max 536580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536580 Ave neighs/atom = 134.145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.73646556103, Press = 3.66632184967429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13183.853 -13183.853 -13311.369 -13311.369 246.68829 246.68829 67610.273 67610.273 185.10796 185.10796 16000 -13181.293 -13181.293 -13314.348 -13314.348 257.40445 257.40445 67585.129 67585.129 318.72014 318.72014 Loop time of 27.8315 on 1 procs for 1000 steps with 4000 atoms Performance: 3.104 ns/day, 7.731 hours/ns, 35.931 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.169 | 27.169 | 27.169 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10061 | 0.10061 | 0.10061 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.50156 | 0.50156 | 0.50156 | 0.0 | 1.80 Other | | 0.06051 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536518 ave 536518 max 536518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536518 Ave neighs/atom = 134.13 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.711019396517, Press = 1.60877619410646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13181.293 -13181.293 -13314.348 -13314.348 257.40445 257.40445 67585.129 67585.129 318.72014 318.72014 17000 -13183.638 -13183.638 -13311.367 -13311.367 247.10131 247.10131 67678.692 67678.692 -735.37262 -735.37262 Loop time of 26.3093 on 1 procs for 1000 steps with 4000 atoms Performance: 3.284 ns/day, 7.308 hours/ns, 38.009 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.805 | 25.805 | 25.805 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17146 | 0.17146 | 0.17146 | 0.0 | 0.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29277 | 0.29277 | 0.29277 | 0.0 | 1.11 Other | | 0.0403 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536554 ave 536554 max 536554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536554 Ave neighs/atom = 134.138 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.708790144376, Press = 0.758560327104152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13183.638 -13183.638 -13311.367 -13311.367 247.10131 247.10131 67678.692 67678.692 -735.37262 -735.37262 18000 -13178.466 -13178.466 -13312.302 -13312.302 258.91582 258.91582 67644.518 67644.518 -277.71574 -277.71574 Loop time of 27.01 on 1 procs for 1000 steps with 4000 atoms Performance: 3.199 ns/day, 7.503 hours/ns, 37.023 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.544 | 26.544 | 26.544 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040265 | 0.040265 | 0.040265 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40514 | 0.40514 | 0.40514 | 0.0 | 1.50 Other | | 0.02027 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536520 ave 536520 max 536520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536520 Ave neighs/atom = 134.13 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.808321548263, Press = 4.19434069987473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13178.466 -13178.466 -13312.302 -13312.302 258.91582 258.91582 67644.518 67644.518 -277.71574 -277.71574 19000 -13182.009 -13182.009 -13310.408 -13310.408 248.3954 248.3954 67527.977 67527.977 1389.3905 1389.3905 Loop time of 27.9512 on 1 procs for 1000 steps with 4000 atoms Performance: 3.091 ns/day, 7.764 hours/ns, 35.777 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.387 | 27.387 | 27.387 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11097 | 0.11097 | 0.11097 | 0.0 | 0.40 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.39249 | 0.39249 | 0.39249 | 0.0 | 1.40 Other | | 0.06041 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536540 ave 536540 max 536540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536540 Ave neighs/atom = 134.135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.830022213378, Press = 1.4604552305848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13182.009 -13182.009 -13310.408 -13310.408 248.3954 248.3954 67527.977 67527.977 1389.3905 1389.3905 20000 -13179.374 -13179.374 -13311.153 -13311.153 254.93528 254.93528 67670.169 67670.169 -538.93449 -538.93449 Loop time of 28.4577 on 1 procs for 1000 steps with 4000 atoms Performance: 3.036 ns/day, 7.905 hours/ns, 35.140 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.755 | 27.755 | 27.755 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08022 | 0.08022 | 0.08022 | 0.0 | 0.28 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.56221 | 0.56221 | 0.56221 | 0.0 | 1.98 Other | | 0.06038 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536646 ave 536646 max 536646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536646 Ave neighs/atom = 134.161 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.834350804251, Press = 0.763961148664253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13179.374 -13179.374 -13311.153 -13311.153 254.93528 254.93528 67670.169 67670.169 -538.93449 -538.93449 21000 -13185.299 -13185.299 -13310.52 -13310.52 242.24774 242.24774 67607.47 67607.47 252.53051 252.53051 Loop time of 28.7499 on 1 procs for 1000 steps with 4000 atoms Performance: 3.005 ns/day, 7.986 hours/ns, 34.783 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.076 | 28.076 | 28.076 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12041 | 0.12041 | 0.12041 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49292 | 0.49292 | 0.49292 | 0.0 | 1.71 Other | | 0.0606 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536482 ave 536482 max 536482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536482 Ave neighs/atom = 134.12 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.768869086636, Press = 2.65141070919116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13185.299 -13185.299 -13310.52 -13310.52 242.24774 242.24774 67607.47 67607.47 252.53051 252.53051 22000 -13183.029 -13183.029 -13313.712 -13313.712 252.81494 252.81494 67584.44 67584.44 318.8013 318.8013 Loop time of 28.5864 on 1 procs for 1000 steps with 4000 atoms Performance: 3.022 ns/day, 7.941 hours/ns, 34.982 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.013 | 28.013 | 28.013 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040435 | 0.040435 | 0.040435 | 0.0 | 0.14 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.51246 | 0.51246 | 0.51246 | 0.0 | 1.79 Other | | 0.02023 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536570 ave 536570 max 536570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536570 Ave neighs/atom = 134.143 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.78261963934, Press = 1.10612211375676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13183.029 -13183.029 -13313.712 -13313.712 252.81494 252.81494 67584.44 67584.44 318.8013 318.8013 23000 -13180.584 -13180.584 -13312.335 -13312.335 254.88063 254.88063 67642.514 67642.514 -288.76973 -288.76973 Loop time of 27.9525 on 1 procs for 1000 steps with 4000 atoms Performance: 3.091 ns/day, 7.765 hours/ns, 35.775 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.249 | 27.249 | 27.249 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16063 | 0.16063 | 0.16063 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50213 | 0.50213 | 0.50213 | 0.0 | 1.80 Other | | 0.04022 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536596 ave 536596 max 536596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536596 Ave neighs/atom = 134.149 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.842891974653, Press = 0.898036867458944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13180.584 -13180.584 -13312.335 -13312.335 254.88063 254.88063 67642.514 67642.514 -288.76973 -288.76973 24000 -13180.703 -13180.703 -13310.317 -13310.317 250.74794 250.74794 67663.093 67663.093 -418.62407 -418.62407 Loop time of 26.3343 on 1 procs for 1000 steps with 4000 atoms Performance: 3.281 ns/day, 7.315 hours/ns, 37.973 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.891 | 25.891 | 25.891 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050281 | 0.050281 | 0.050281 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31211 | 0.31211 | 0.31211 | 0.0 | 1.19 Other | | 0.08047 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536508 ave 536508 max 536508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536508 Ave neighs/atom = 134.127 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.89055596322, Press = 1.68321403587265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13180.703 -13180.703 -13310.317 -13310.317 250.74794 250.74794 67663.093 67663.093 -418.62407 -418.62407 25000 -13180.223 -13180.223 -13311.203 -13311.203 253.38971 253.38971 67574.281 67574.281 710.19003 710.19003 Loop time of 24.1214 on 1 procs for 1000 steps with 4000 atoms Performance: 3.582 ns/day, 6.700 hours/ns, 41.457 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.627 | 23.627 | 23.627 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092349 | 0.092349 | 0.092349 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3622 | 0.3622 | 0.3622 | 0.0 | 1.50 Other | | 0.04025 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536566 ave 536566 max 536566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536566 Ave neighs/atom = 134.142 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.976664042188, Press = 2.23209792429552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13180.223 -13180.223 -13311.203 -13311.203 253.38971 253.38971 67574.281 67574.281 710.19003 710.19003 26000 -13182.441 -13182.441 -13312.295 -13312.295 251.21082 251.21082 67532.991 67532.991 1166.0074 1166.0074 Loop time of 23.6534 on 1 procs for 1000 steps with 4000 atoms Performance: 3.653 ns/day, 6.570 hours/ns, 42.277 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.119 | 23.119 | 23.119 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10092 | 0.10092 | 0.10092 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35291 | 0.35291 | 0.35291 | 0.0 | 1.49 Other | | 0.08029 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536582 ave 536582 max 536582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536582 Ave neighs/atom = 134.145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 67620.520970791 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0