# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.638568460941315*${_u_distance} variable latticeconst_converted equal 3.638568460941315*1 lattice fcc ${latticeconst_converted} lattice fcc 3.63856846094132 Lattice spacing in x,y,z = 3.63857 3.63857 3.63857 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.3857 36.3857 36.3857) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000527859 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000 pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 48171.6644157312 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48171.6644157312/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48171.6644157312/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 48171.6644157312/(1*1*${_u_distance}) variable V0_metal equal 48171.6644157312/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 48171.6644157312*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 48171.6644157312 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13454.441 -13454.441 -13626.65 -13626.65 333.15 333.15 48171.664 48171.664 3818.3465 3818.3465 1000 -13265.754 -13265.754 -13441.519 -13441.519 340.02832 340.02832 48450.136 48450.136 -1054.9082 -1054.9082 Loop time of 65.9607 on 1 procs for 1000 steps with 4000 atoms Performance: 1.310 ns/day, 18.322 hours/ns, 15.161 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.549 | 65.549 | 65.549 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13745 | 0.13745 | 0.13745 | 0.0 | 0.21 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.23146 | 0.23146 | 0.23146 | 0.0 | 0.35 Other | | 0.04262 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13265.754 -13265.754 -13441.519 -13441.519 340.02832 340.02832 48450.136 48450.136 -1054.9082 -1054.9082 2000 -13283.251 -13283.251 -13458.183 -13458.183 338.41883 338.41883 48299.232 48299.232 2445.0243 2445.0243 Loop time of 65.884 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.301 hours/ns, 15.178 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.253 | 65.253 | 65.253 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25815 | 0.25815 | 0.25815 | 0.0 | 0.39 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.35039 | 0.35039 | 0.35039 | 0.0 | 0.53 Other | | 0.02254 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27848e+06 ave 1.27848e+06 max 1.27848e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278480 Ave neighs/atom = 319.62 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13283.251 -13283.251 -13458.183 -13458.183 338.41883 338.41883 48299.232 48299.232 2445.0243 2445.0243 3000 -13270.037 -13270.037 -13446.129 -13446.129 340.66188 340.66188 48381.851 48381.851 534.78623 534.78623 Loop time of 65.6359 on 1 procs for 1000 steps with 4000 atoms Performance: 1.316 ns/day, 18.232 hours/ns, 15.236 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.13 | 65.13 | 65.13 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11788 | 0.11788 | 0.11788 | 0.0 | 0.18 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.36556 | 0.36556 | 0.36556 | 0.0 | 0.56 Other | | 0.02239 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27917e+06 ave 1.27917e+06 max 1.27917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279172 Ave neighs/atom = 319.793 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13270.037 -13270.037 -13446.129 -13446.129 340.66188 340.66188 48381.851 48381.851 534.78623 534.78623 4000 -13278.678 -13278.678 -13453.801 -13453.801 338.78701 338.78701 48426.441 48426.441 -1153.3755 -1153.3755 Loop time of 63.5276 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.647 hours/ns, 15.741 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.93 | 62.93 | 62.93 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13342 | 0.13342 | 0.13342 | 0.0 | 0.21 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.4217 | 0.4217 | 0.4217 | 0.0 | 0.66 Other | | 0.04268 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27883e+06 ave 1.27883e+06 max 1.27883e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278834 Ave neighs/atom = 319.709 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13278.678 -13278.678 -13453.801 -13453.801 338.78701 338.78701 48426.441 48426.441 -1153.3755 -1153.3755 5000 -13273.828 -13273.828 -13447.76 -13447.76 336.48424 336.48424 48389.813 48389.813 120.71565 120.71565 Loop time of 57.7646 on 1 procs for 1000 steps with 4000 atoms Performance: 1.496 ns/day, 16.046 hours/ns, 17.312 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.268 | 57.268 | 57.268 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097407 | 0.097407 | 0.097407 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35668 | 0.35668 | 0.35668 | 0.0 | 0.62 Other | | 0.04252 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27893e+06 ave 1.27893e+06 max 1.27893e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278934 Ave neighs/atom = 319.733 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 336.398673608355, Press = -419.097097952797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13273.828 -13273.828 -13447.76 -13447.76 336.48424 336.48424 48389.813 48389.813 120.71565 120.71565 6000 -13276.364 -13276.364 -13447.088 -13447.088 330.27692 330.27692 48332.571 48332.571 1738.7768 1738.7768 Loop time of 57.9285 on 1 procs for 1000 steps with 4000 atoms Performance: 1.491 ns/day, 16.091 hours/ns, 17.263 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.315 | 57.315 | 57.315 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19074 | 0.19074 | 0.19074 | 0.0 | 0.33 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.36005 | 0.36005 | 0.36005 | 0.0 | 0.62 Other | | 0.06218 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27879e+06 ave 1.27879e+06 max 1.27879e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278790 Ave neighs/atom = 319.697 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.884239827121, Press = 0.849495674992459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13276.364 -13276.364 -13447.088 -13447.088 330.27692 330.27692 48332.571 48332.571 1738.7768 1738.7768 7000 -13274.195 -13274.195 -13445.992 -13445.992 332.35283 332.35283 48442.026 48442.026 -1369.7458 -1369.7458 Loop time of 60.6258 on 1 procs for 1000 steps with 4000 atoms Performance: 1.425 ns/day, 16.840 hours/ns, 16.495 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.105 | 60.105 | 60.105 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16761 | 0.16761 | 0.16761 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31072 | 0.31072 | 0.31072 | 0.0 | 0.51 Other | | 0.04277 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27914e+06 ave 1.27914e+06 max 1.27914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279142 Ave neighs/atom = 319.786 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.201652869234, Press = 20.6523297822376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13274.195 -13274.195 -13445.992 -13445.992 332.35283 332.35283 48442.026 48442.026 -1369.7458 -1369.7458 8000 -13276.866 -13276.866 -13449.342 -13449.342 333.66649 333.66649 48427.564 48427.564 -1041.3378 -1041.3378 Loop time of 61.8122 on 1 procs for 1000 steps with 4000 atoms Performance: 1.398 ns/day, 17.170 hours/ns, 16.178 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.251 | 61.251 | 61.251 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10759 | 0.10759 | 0.10759 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41709 | 0.41709 | 0.41709 | 0.0 | 0.67 Other | | 0.03673 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27852e+06 ave 1.27852e+06 max 1.27852e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278524 Ave neighs/atom = 319.631 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.262897611944, Press = -25.1363189811355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13276.866 -13276.866 -13449.342 -13449.342 333.66649 333.66649 48427.564 48427.564 -1041.3378 -1041.3378 9000 -13276.236 -13276.236 -13450.095 -13450.095 336.34217 336.34217 48352.229 48352.229 1053.7937 1053.7937 Loop time of 61.903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.396 ns/day, 17.195 hours/ns, 16.154 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.355 | 61.355 | 61.355 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10793 | 0.10793 | 0.10793 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37686 | 0.37686 | 0.37686 | 0.0 | 0.61 Other | | 0.06319 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27888e+06 ave 1.27888e+06 max 1.27888e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278884 Ave neighs/atom = 319.721 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.106310975903, Press = -4.18741400517342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13276.236 -13276.236 -13450.095 -13450.095 336.34217 336.34217 48352.229 48352.229 1053.7937 1053.7937 10000 -13273.217 -13273.217 -13447.443 -13447.443 337.05177 337.05177 48413.232 48413.232 -523.47378 -523.47378 Loop time of 68.0773 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.910 hours/ns, 14.689 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.468 | 67.468 | 67.468 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17793 | 0.17793 | 0.17793 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38795 | 0.38795 | 0.38795 | 0.0 | 0.57 Other | | 0.04297 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27903e+06 ave 1.27903e+06 max 1.27903e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279030 Ave neighs/atom = 319.757 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.118201352062, Press = 3.93231226028054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13273.217 -13273.217 -13447.443 -13447.443 337.05177 337.05177 48413.232 48413.232 -523.47378 -523.47378 11000 -13279.164 -13279.164 -13449.124 -13449.124 328.79911 328.79911 48417.426 48417.426 -764.48843 -764.48843 Loop time of 72.0471 on 1 procs for 1000 steps with 4000 atoms Performance: 1.199 ns/day, 20.013 hours/ns, 13.880 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.37 | 71.37 | 71.37 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.107 | 0.107 | 0.107 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48765 | 0.48765 | 0.48765 | 0.0 | 0.68 Other | | 0.08264 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27889e+06 ave 1.27889e+06 max 1.27889e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278890 Ave neighs/atom = 319.723 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.178525948394, Press = -8.61120508328647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13279.164 -13279.164 -13449.124 -13449.124 328.79911 328.79911 48417.426 48417.426 -764.48843 -764.48843 12000 -13274.76 -13274.76 -13445.097 -13445.097 329.52741 329.52741 48339.018 48339.018 1798.6448 1798.6448 Loop time of 70.6268 on 1 procs for 1000 steps with 4000 atoms Performance: 1.223 ns/day, 19.619 hours/ns, 14.159 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.917 | 69.917 | 69.917 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16788 | 0.16788 | 0.16788 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47916 | 0.47916 | 0.47916 | 0.0 | 0.68 Other | | 0.06292 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27869e+06 ave 1.27869e+06 max 1.27869e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278694 Ave neighs/atom = 319.673 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.934137510435, Press = -2.37518517919067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13274.76 -13274.76 -13445.097 -13445.097 329.52741 329.52741 48339.018 48339.018 1798.6448 1798.6448 13000 -13285.126 -13285.126 -13448.885 -13448.885 316.80365 316.80365 48422.002 48422.002 -992.31475 -992.31475 Loop time of 66.8431 on 1 procs for 1000 steps with 4000 atoms Performance: 1.293 ns/day, 18.568 hours/ns, 14.960 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.245 | 66.245 | 66.245 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10734 | 0.10734 | 0.10734 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44782 | 0.44782 | 0.44782 | 0.0 | 0.67 Other | | 0.04252 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27885e+06 ave 1.27885e+06 max 1.27885e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278848 Ave neighs/atom = 319.712 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.766420280019, Press = 10.4941137630566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13285.126 -13285.126 -13448.885 -13448.885 316.80365 316.80365 48422.002 48422.002 -992.31475 -992.31475 14000 -13276.349 -13276.349 -13444.564 -13444.564 325.42274 325.42274 48456.187 48456.187 -1697.2683 -1697.2683 Loop time of 68.0977 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.916 hours/ns, 14.685 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.519 | 67.519 | 67.519 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1879 | 0.1879 | 0.1879 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34796 | 0.34796 | 0.34796 | 0.0 | 0.51 Other | | 0.04277 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27866e+06 ave 1.27866e+06 max 1.27866e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278662 Ave neighs/atom = 319.666 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.633285783277, Press = -5.07454924808162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13276.349 -13276.349 -13444.564 -13444.564 325.42274 325.42274 48456.187 48456.187 -1697.2683 -1697.2683 15000 -13279.693 -13279.693 -13450.465 -13450.465 330.36817 330.36817 48348.818 48348.818 1062.7169 1062.7169 Loop time of 60.2093 on 1 procs for 1000 steps with 4000 atoms Performance: 1.435 ns/day, 16.725 hours/ns, 16.609 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.762 | 59.762 | 59.762 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087488 | 0.087488 | 0.087488 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30742 | 0.30742 | 0.30742 | 0.0 | 0.51 Other | | 0.05273 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27859e+06 ave 1.27859e+06 max 1.27859e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278586 Ave neighs/atom = 319.647 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.710027370966, Press = -3.43640133802287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13279.693 -13279.693 -13450.465 -13450.465 330.36817 330.36817 48348.818 48348.818 1062.7169 1062.7169 16000 -13274.349 -13274.349 -13447.376 -13447.376 334.73222 334.73222 48378.148 48378.148 620.20238 620.20238 Loop time of 58.7866 on 1 procs for 1000 steps with 4000 atoms Performance: 1.470 ns/day, 16.330 hours/ns, 17.011 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.279 | 58.279 | 58.279 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18752 | 0.18752 | 0.18752 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25716 | 0.25716 | 0.25716 | 0.0 | 0.44 Other | | 0.06282 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27886e+06 ave 1.27886e+06 max 1.27886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278856 Ave neighs/atom = 319.714 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.692696086022, Press = 1.10133884154447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13274.349 -13274.349 -13447.376 -13447.376 334.73222 334.73222 48378.148 48378.148 620.20238 620.20238 17000 -13271.181 -13271.181 -13446.335 -13446.335 338.84726 338.84726 48426.305 48426.305 -718.0506 -718.0506 Loop time of 60.4025 on 1 procs for 1000 steps with 4000 atoms Performance: 1.430 ns/day, 16.778 hours/ns, 16.556 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.843 | 59.843 | 59.843 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14983 | 0.14983 | 0.14983 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38702 | 0.38702 | 0.38702 | 0.0 | 0.64 Other | | 0.02242 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27886e+06 ave 1.27886e+06 max 1.27886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278858 Ave neighs/atom = 319.714 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.764819221967, Press = 0.305802530303882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13271.181 -13271.181 -13446.335 -13446.335 338.84726 338.84726 48426.305 48426.305 -718.0506 -718.0506 18000 -13273.884 -13273.884 -13446.942 -13446.942 334.7922 334.7922 48449.428 48449.428 -1510.9584 -1510.9584 Loop time of 58.9599 on 1 procs for 1000 steps with 4000 atoms Performance: 1.465 ns/day, 16.378 hours/ns, 16.961 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.34 | 58.34 | 58.34 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14782 | 0.14782 | 0.14782 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38908 | 0.38908 | 0.38908 | 0.0 | 0.66 Other | | 0.08279 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27865e+06 ave 1.27865e+06 max 1.27865e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278654 Ave neighs/atom = 319.663 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.953927031287, Press = -7.15299964043014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13273.884 -13273.884 -13446.942 -13446.942 334.7922 334.7922 48449.428 48449.428 -1510.9584 -1510.9584 19000 -13269.186 -13269.186 -13445.187 -13445.187 340.48494 340.48494 48312.439 48312.439 2654.7621 2654.7621 Loop time of 55.7366 on 1 procs for 1000 steps with 4000 atoms Performance: 1.550 ns/day, 15.482 hours/ns, 17.942 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.201 | 55.201 | 55.201 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14693 | 0.14693 | 0.14693 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32624 | 0.32624 | 0.32624 | 0.0 | 0.59 Other | | 0.06259 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27845e+06 ave 1.27845e+06 max 1.27845e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278450 Ave neighs/atom = 319.613 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.982265062381, Press = -0.869777573937842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13269.186 -13269.186 -13445.187 -13445.187 340.48494 340.48494 48312.439 48312.439 2654.7621 2654.7621 20000 -13276.239 -13276.239 -13448.14 -13448.14 332.55445 332.55445 48406.736 48406.736 -198.43156 -198.43156 Loop time of 53.1233 on 1 procs for 1000 steps with 4000 atoms Performance: 1.626 ns/day, 14.756 hours/ns, 18.824 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.566 | 52.566 | 52.566 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11724 | 0.11724 | 0.11724 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35725 | 0.35725 | 0.35725 | 0.0 | 0.67 Other | | 0.08262 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27889e+06 ave 1.27889e+06 max 1.27889e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278886 Ave neighs/atom = 319.721 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.130673313558, Press = 2.42674912452991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13276.239 -13276.239 -13448.14 -13448.14 332.55445 332.55445 48406.736 48406.736 -198.43156 -198.43156 21000 -13274.887 -13274.887 -13448.583 -13448.583 336.02793 336.02793 48431.572 48431.572 -1090.0719 -1090.0719 Loop time of 65.0654 on 1 procs for 1000 steps with 4000 atoms Performance: 1.328 ns/day, 18.074 hours/ns, 15.369 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.561 | 64.561 | 64.561 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17737 | 0.17737 | 0.17737 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30416 | 0.30416 | 0.30416 | 0.0 | 0.47 Other | | 0.02248 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27874e+06 ave 1.27874e+06 max 1.27874e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278742 Ave neighs/atom = 319.685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.153081632294, Press = -2.15648518800979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13274.887 -13274.887 -13448.583 -13448.583 336.02793 336.02793 48431.572 48431.572 -1090.0719 -1090.0719 22000 -13280.422 -13280.422 -13450.949 -13450.949 329.89547 329.89547 48362.479 48362.479 805.38928 805.38928 Loop time of 61.0659 on 1 procs for 1000 steps with 4000 atoms Performance: 1.415 ns/day, 16.963 hours/ns, 16.376 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.607 | 60.607 | 60.607 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16908 | 0.16908 | 0.16908 | 0.0 | 0.28 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.24731 | 0.24731 | 0.24731 | 0.0 | 0.40 Other | | 0.04248 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27879e+06 ave 1.27879e+06 max 1.27879e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278788 Ave neighs/atom = 319.697 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.012833786582, Press = -1.68832905143492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13280.422 -13280.422 -13450.949 -13450.949 329.89547 329.89547 48362.479 48362.479 805.38928 805.38928 23000 -13276.732 -13276.732 -13447.043 -13447.043 329.47828 329.47828 48360.395 48360.395 959.18934 959.18934 Loop time of 63.1939 on 1 procs for 1000 steps with 4000 atoms Performance: 1.367 ns/day, 17.554 hours/ns, 15.824 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.658 | 62.658 | 62.658 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10701 | 0.10701 | 0.10701 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33631 | 0.33631 | 0.33631 | 0.0 | 0.53 Other | | 0.09266 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27898e+06 ave 1.27898e+06 max 1.27898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278984 Ave neighs/atom = 319.746 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.00234259021, Press = 3.47537565545467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13276.732 -13276.732 -13447.043 -13447.043 329.47828 329.47828 48360.395 48360.395 959.18934 959.18934 24000 -13272.802 -13272.802 -13445.321 -13445.321 333.74916 333.74916 48487.612 48487.612 -2620.7051 -2620.7051 Loop time of 58.6053 on 1 procs for 1000 steps with 4000 atoms Performance: 1.474 ns/day, 16.279 hours/ns, 17.063 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.132 | 58.132 | 58.132 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16711 | 0.16711 | 0.16711 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2595 | 0.2595 | 0.2595 | 0.0 | 0.44 Other | | 0.0467 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2788e+06 ave 1.2788e+06 max 1.2788e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278800 Ave neighs/atom = 319.7 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.990365081439, Press = 0.250741361694032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13272.802 -13272.802 -13445.321 -13445.321 333.74916 333.74916 48487.612 48487.612 -2620.7051 -2620.7051 25000 -13277.28 -13277.28 -13450.255 -13450.255 334.63266 334.63266 48406.52 48406.52 -638.05172 -638.05172 Loop time of 61.5502 on 1 procs for 1000 steps with 4000 atoms Performance: 1.404 ns/day, 17.097 hours/ns, 16.247 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.165 | 61.165 | 61.165 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087307 | 0.087307 | 0.087307 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25596 | 0.25596 | 0.25596 | 0.0 | 0.42 Other | | 0.04228 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27852e+06 ave 1.27852e+06 max 1.27852e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278516 Ave neighs/atom = 319.629 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.053215783841, Press = -2.38980592914501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13277.28 -13277.28 -13450.255 -13450.255 334.63266 334.63266 48406.52 48406.52 -638.05172 -638.05172 26000 -13270.372 -13270.372 -13445.013 -13445.013 337.85483 337.85483 48328.768 48328.768 1916.6223 1916.6223 Loop time of 57.0701 on 1 procs for 1000 steps with 4000 atoms Performance: 1.514 ns/day, 15.853 hours/ns, 17.522 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.413 | 56.413 | 56.413 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16795 | 0.16795 | 0.16795 | 0.0 | 0.29 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.42699 | 0.42699 | 0.42699 | 0.0 | 0.75 Other | | 0.06255 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27881e+06 ave 1.27881e+06 max 1.27881e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278810 Ave neighs/atom = 319.702 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 48393.3616932667 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0