# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.613315671682358*${_u_distance} variable latticeconst_converted equal 3.613315671682358*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61331567168236 Lattice spacing in x,y,z = 3.6133157 3.6133157 3.6133157 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133157 36.133157 36.133157) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_380272712420_000 pair_coeff * * Cu #=== END kim_interactions ==================================== 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 47175.6305927869 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6305927869/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6305927869/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6305927869/(1*1*${_u_distance}) variable V0_metal equal 47175.6305927869/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47175.6305927869*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47175.6305927869 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13987.791 -13987.791 -14160 -14160 333.15 333.15 47175.631 47175.631 3899.0505 3899.0505 1000 -13806.771 -13806.771 -13983.579 -13983.579 342.04825 342.04825 48014.966 48014.966 494.04884 494.04884 Loop time of 140.715 on 1 procs for 1000 steps with 4000 atoms Performance: 0.614 ns/day, 39.088 hours/ns, 7.107 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.44 | 140.44 | 140.44 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05256 | 0.05256 | 0.05256 | 0.0 | 0.04 Output | 5.08e-05 | 5.08e-05 | 5.08e-05 | 0.0 | 0.00 Modify | 0.18532 | 0.18532 | 0.18532 | 0.0 | 0.13 Other | | 0.04051 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000.0 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13806.771 -13806.771 -13983.579 -13983.579 342.04825 342.04825 48014.966 48014.966 494.04884 494.04884 2000 -13818.69 -13818.69 -13991.517 -13991.517 334.34412 334.34412 48038.655 48038.655 -1046.8356 -1046.8356 Loop time of 145.43 on 1 procs for 1000 steps with 4000 atoms Performance: 0.594 ns/day, 40.397 hours/ns, 6.876 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.17 | 145.17 | 145.17 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053053 | 0.053053 | 0.053053 | 0.0 | 0.04 Output | 4.78e-05 | 4.78e-05 | 4.78e-05 | 0.0 | 0.00 Modify | 0.18492 | 0.18492 | 0.18492 | 0.0 | 0.13 Other | | 0.02083 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716326.0 ave 716326 max 716326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716326 Ave neighs/atom = 179.08150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13818.69 -13818.69 -13991.517 -13991.517 334.34412 334.34412 48038.655 48038.655 -1046.8356 -1046.8356 3000 -13815.169 -13815.169 -13991.258 -13991.258 340.65683 340.65683 48023.876 48023.876 -350.45669 -350.45669 Loop time of 148.632 on 1 procs for 1000 steps with 4000 atoms Performance: 0.581 ns/day, 41.287 hours/ns, 6.728 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.34 | 148.34 | 148.34 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073364 | 0.073364 | 0.073364 | 0.0 | 0.05 Output | 6.57e-05 | 6.57e-05 | 6.57e-05 | 0.0 | 0.00 Modify | 0.20243 | 0.20243 | 0.20243 | 0.0 | 0.14 Other | | 0.02063 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716004.0 ave 716004 max 716004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716004 Ave neighs/atom = 179.00100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13815.169 -13815.169 -13991.258 -13991.258 340.65683 340.65683 48023.876 48023.876 -350.45669 -350.45669 4000 -13814.759 -13814.759 -13988.089 -13988.089 335.31915 335.31915 48032.291 48032.291 -376.54449 -376.54449 Loop time of 147.243 on 1 procs for 1000 steps with 4000 atoms Performance: 0.587 ns/day, 40.901 hours/ns, 6.792 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.93 | 146.93 | 146.93 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073135 | 0.073135 | 0.073135 | 0.0 | 0.05 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.20114 | 0.20114 | 0.20114 | 0.0 | 0.14 Other | | 0.04043 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715288.0 ave 715288 max 715288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715288 Ave neighs/atom = 178.82200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13814.759 -13814.759 -13988.089 -13988.089 335.31915 335.31915 48032.291 48032.291 -376.54449 -376.54449 5000 -13819.694 -13819.694 -13986.761 -13986.761 323.20247 323.20247 48025.151 48025.151 -56.363501 -56.363501 Loop time of 149.042 on 1 procs for 1000 steps with 4000 atoms Performance: 0.580 ns/day, 41.401 hours/ns, 6.710 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.77 | 148.77 | 148.77 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073071 | 0.073071 | 0.073071 | 0.0 | 0.05 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.18198 | 0.18198 | 0.18198 | 0.0 | 0.12 Other | | 0.02063 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715992.0 ave 715992 max 715992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715992 Ave neighs/atom = 178.99800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.70072201006, Press = 165.824415855117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13819.694 -13819.694 -13986.761 -13986.761 323.20247 323.20247 48025.151 48025.151 -56.363501 -56.363501 6000 -13811.401 -13811.401 -13986.879 -13986.879 339.47484 339.47484 48057.208 48057.208 -763.39637 -763.39637 Loop time of 148.7 on 1 procs for 1000 steps with 4000 atoms Performance: 0.581 ns/day, 41.305 hours/ns, 6.725 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.44 | 148.44 | 148.44 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053448 | 0.053448 | 0.053448 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.18853 | 0.18853 | 0.18853 | 0.0 | 0.13 Other | | 0.02064 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715954.0 ave 715954 max 715954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715954 Ave neighs/atom = 178.98850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.418478359502, Press = 3.05303766935409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13811.401 -13811.401 -13986.879 -13986.879 339.47484 339.47484 48057.208 48057.208 -763.39637 -763.39637 7000 -13819.65 -13819.65 -13988.463 -13988.463 326.58038 326.58038 48027.822 48027.822 -231.81317 -231.81317 Loop time of 147.68 on 1 procs for 1000 steps with 4000 atoms Performance: 0.585 ns/day, 41.022 hours/ns, 6.771 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.37 | 147.37 | 147.37 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053191 | 0.053191 | 0.053191 | 0.0 | 0.04 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.23498 | 0.23498 | 0.23498 | 0.0 | 0.16 Other | | 0.02055 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715180.0 ave 715180 max 715180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715180 Ave neighs/atom = 178.79500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.876306390022, Press = -26.4790440498539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13819.65 -13819.65 -13988.463 -13988.463 326.58038 326.58038 48027.822 48027.822 -231.81317 -231.81317 8000 -13817.323 -13817.323 -13988.808 -13988.808 331.75023 331.75023 47955.387 47955.387 1691.3768 1691.3768 Loop time of 148.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.583 ns/day, 41.175 hours/ns, 6.746 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.93 | 147.93 | 147.93 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053177 | 0.053177 | 0.053177 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.22813 | 0.22813 | 0.22813 | 0.0 | 0.15 Other | | 0.02126 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715788.0 ave 715788 max 715788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715788 Ave neighs/atom = 178.94700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.088049650808, Press = -18.5966241442346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13817.323 -13817.323 -13988.808 -13988.808 331.75023 331.75023 47955.387 47955.387 1691.3768 1691.3768 9000 -13813.334 -13813.334 -13985.21 -13985.21 332.50652 332.50652 47938.847 47938.847 2704.9845 2704.9845 Loop time of 144.302 on 1 procs for 1000 steps with 4000 atoms Performance: 0.599 ns/day, 40.084 hours/ns, 6.930 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.01 | 144.01 | 144.01 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07332 | 0.07332 | 0.07332 | 0.0 | 0.05 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.19779 | 0.19779 | 0.19779 | 0.0 | 0.14 Other | | 0.0208 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716814.0 ave 716814 max 716814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716814 Ave neighs/atom = 179.20350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.377252151392, Press = 7.6746087359027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13813.334 -13813.334 -13985.21 -13985.21 332.50652 332.50652 47938.847 47938.847 2704.9845 2704.9845 10000 -13815.72 -13815.72 -13989.596 -13989.596 336.37596 336.37596 48011.608 48011.608 138.07368 138.07368 Loop time of 147.529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.586 ns/day, 40.980 hours/ns, 6.778 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.2 | 147.2 | 147.2 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087652 | 0.087652 | 0.087652 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.21561 | 0.21561 | 0.21561 | 0.0 | 0.15 Other | | 0.02564 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 717042.0 ave 717042 max 717042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717042 Ave neighs/atom = 179.26050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.646981328474, Press = 7.04276361068066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13815.72 -13815.72 -13989.596 -13989.596 336.37596 336.37596 48011.608 48011.608 138.07368 138.07368 11000 -13815.342 -13815.342 -13987.204 -13987.204 332.47803 332.47803 48040.925 48040.925 -551.23821 -551.23821 Loop time of 144.026 on 1 procs for 1000 steps with 4000 atoms Performance: 0.600 ns/day, 40.007 hours/ns, 6.943 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.78 | 143.78 | 143.78 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054593 | 0.054593 | 0.054593 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16876 | 0.16876 | 0.16876 | 0.0 | 0.12 Other | | 0.02073 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715812.0 ave 715812 max 715812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715812 Ave neighs/atom = 178.95300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.418373272352, Press = 5.08549743654538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13815.342 -13815.342 -13987.204 -13987.204 332.47803 332.47803 48040.925 48040.925 -551.23821 -551.23821 12000 -13820.456 -13820.456 -13987.819 -13987.819 323.77512 323.77512 48042.77 48042.77 -781.87072 -781.87072 Loop time of 147.911 on 1 procs for 1000 steps with 4000 atoms Performance: 0.584 ns/day, 41.086 hours/ns, 6.761 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.59 | 147.59 | 147.59 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073439 | 0.073439 | 0.073439 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.2093 | 0.2093 | 0.2093 | 0.0 | 0.14 Other | | 0.04076 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715576.0 ave 715576 max 715576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715576 Ave neighs/atom = 178.89400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.326137796025, Press = 0.620953383846236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13820.456 -13820.456 -13987.819 -13987.819 323.77512 323.77512 48042.77 48042.77 -781.87072 -781.87072 13000 -13816.045 -13816.045 -13987.804 -13987.804 332.28004 332.28004 48058.41 48058.41 -1112.6436 -1112.6436 Loop time of 142.185 on 1 procs for 1000 steps with 4000 atoms Performance: 0.608 ns/day, 39.496 hours/ns, 7.033 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.9 | 141.9 | 141.9 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053254 | 0.053254 | 0.053254 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.20882 | 0.20882 | 0.20882 | 0.0 | 0.15 Other | | 0.02052 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715710.0 ave 715710 max 715710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715710 Ave neighs/atom = 178.92750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.201659759238, Press = -4.86013522289766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13816.045 -13816.045 -13987.804 -13987.804 332.28004 332.28004 48058.41 48058.41 -1112.6436 -1112.6436 14000 -13815.125 -13815.125 -13986.631 -13986.631 331.78974 331.78974 47990.607 47990.607 1019.6653 1019.6653 Loop time of 147.741 on 1 procs for 1000 steps with 4000 atoms Performance: 0.585 ns/day, 41.039 hours/ns, 6.769 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.45 | 147.45 | 147.45 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073393 | 0.073393 | 0.073393 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.1976 | 0.1976 | 0.1976 | 0.0 | 0.13 Other | | 0.02061 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715314.0 ave 715314 max 715314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715314 Ave neighs/atom = 178.82850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.883124490536, Press = -5.27087881890339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13815.125 -13815.125 -13986.631 -13986.631 331.78974 331.78974 47990.607 47990.607 1019.6653 1019.6653 15000 -13817.644 -13817.644 -13988.022 -13988.022 329.60825 329.60825 47947.628 47947.628 2091.3973 2091.3973 Loop time of 149.382 on 1 procs for 1000 steps with 4000 atoms Performance: 0.578 ns/day, 41.495 hours/ns, 6.694 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.12 | 149.12 | 149.12 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05402 | 0.05402 | 0.05402 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.19204 | 0.19204 | 0.19204 | 0.0 | 0.13 Other | | 0.02041 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716354.0 ave 716354 max 716354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716354 Ave neighs/atom = 179.08850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.945255709589, Press = -1.07019260536819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13817.644 -13817.644 -13988.022 -13988.022 329.60825 329.60825 47947.628 47947.628 2091.3973 2091.3973 16000 -13815.752 -13815.752 -13991.558 -13991.558 340.10891 340.10891 47978.923 47978.923 881.9262 881.9262 Loop time of 145.301 on 1 procs for 1000 steps with 4000 atoms Performance: 0.595 ns/day, 40.361 hours/ns, 6.882 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.98 | 144.98 | 144.98 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053048 | 0.053048 | 0.053048 | 0.0 | 0.04 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.24655 | 0.24655 | 0.24655 | 0.0 | 0.17 Other | | 0.02033 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716556.0 ave 716556 max 716556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716556 Ave neighs/atom = 179.13900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.165310766068, Press = 3.03224665501721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13815.752 -13815.752 -13991.558 -13991.558 340.10891 340.10891 47978.923 47978.923 881.9262 881.9262 17000 -13811.868 -13811.868 -13984.856 -13984.856 334.65632 334.65632 48029.174 48029.174 204.01432 204.01432 Loop time of 145.527 on 1 procs for 1000 steps with 4000 atoms Performance: 0.594 ns/day, 40.424 hours/ns, 6.872 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.23 | 145.23 | 145.23 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053443 | 0.053443 | 0.053443 | 0.0 | 0.04 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.2267 | 0.2267 | 0.2267 | 0.0 | 0.16 Other | | 0.0208 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716266.0 ave 716266 max 716266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716266 Ave neighs/atom = 179.06650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.218443748787, Press = 3.24576034294509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13811.868 -13811.868 -13984.856 -13984.856 334.65632 334.65632 48029.174 48029.174 204.01432 204.01432 18000 -13816.839 -13816.839 -13989.729 -13989.729 334.46884 334.46884 48041.607 48041.607 -734.17918 -734.17918 Loop time of 144.371 on 1 procs for 1000 steps with 4000 atoms Performance: 0.598 ns/day, 40.103 hours/ns, 6.927 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.1 | 144.1 | 144.1 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058599 | 0.058599 | 0.058599 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18694 | 0.18694 | 0.18694 | 0.0 | 0.13 Other | | 0.02058 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715772.0 ave 715772 max 715772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715772 Ave neighs/atom = 178.94300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.202096969605, Press = 1.9704265779452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13816.839 -13816.839 -13989.729 -13989.729 334.46884 334.46884 48041.607 48041.607 -734.17918 -734.17918 19000 -13817.26 -13817.26 -13987.659 -13987.659 329.64921 329.64921 48048.805 48048.805 -784.29701 -784.29701 Loop time of 141.726 on 1 procs for 1000 steps with 4000 atoms Performance: 0.610 ns/day, 39.368 hours/ns, 7.056 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.42 | 141.42 | 141.42 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073571 | 0.073571 | 0.073571 | 0.0 | 0.05 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.20682 | 0.20682 | 0.20682 | 0.0 | 0.15 Other | | 0.02048 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715456.0 ave 715456 max 715456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715456 Ave neighs/atom = 178.86400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.164906855761, Press = -0.625618518554301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13817.26 -13817.26 -13987.659 -13987.659 329.64921 329.64921 48048.805 48048.805 -784.29701 -784.29701 20000 -13815.584 -13815.584 -13989.026 -13989.026 335.53619 335.53619 48038.853 48038.853 -459.72457 -459.72457 Loop time of 142.655 on 1 procs for 1000 steps with 4000 atoms Performance: 0.606 ns/day, 39.626 hours/ns, 7.010 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.36 | 142.36 | 142.36 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10463 | 0.10463 | 0.10463 | 0.0 | 0.07 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.1689 | 0.1689 | 0.1689 | 0.0 | 0.12 Other | | 0.02037 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715408.0 ave 715408 max 715408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715408 Ave neighs/atom = 178.85200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.0869552532, Press = -1.41146932993186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13815.584 -13815.584 -13989.026 -13989.026 335.53619 335.53619 48038.853 48038.853 -459.72457 -459.72457 21000 -13813.415 -13813.415 -13985.859 -13985.859 333.60329 333.60329 47995.124 47995.124 951.53809 951.53809 Loop time of 142.035 on 1 procs for 1000 steps with 4000 atoms Performance: 0.608 ns/day, 39.454 hours/ns, 7.041 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.76 | 141.76 | 141.76 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060195 | 0.060195 | 0.060195 | 0.0 | 0.04 Output | 3.89e-05 | 3.89e-05 | 3.89e-05 | 0.0 | 0.00 Modify | 0.18964 | 0.18964 | 0.18964 | 0.0 | 0.13 Other | | 0.02068 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715572.0 ave 715572 max 715572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715572 Ave neighs/atom = 178.89300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 48020.4490871953 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0