# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.431141197681427*${_u_distance} variable latticeconst_converted equal 5.431141197681427*1 lattice diamond ${latticeconst_converted} lattice diamond 5.43114119768143 Lattice spacing in x,y,z = 5.4311412 5.4311412 5.4311412 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.311412 54.311412 54.311412) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 kim_interactions Si #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_000 pair_coeff * * Si #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 160203.972515028 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160203.972515028/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160203.972515028/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 160203.972515028/(1*1*${_u_distance}) variable V0_metal equal 160203.972515028/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 160203.972515028*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 160203.972515028 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.657 | 8.657 | 8.657 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36783.314 -36783.314 -37045.059 -37045.059 253.15 253.15 160203.97 160203.97 1745.1279 1745.1279 1000 -36489.849 -36489.849 -36763.384 -36763.384 264.5533 264.5533 159634.39 159634.39 -548.86642 -548.86642 Loop time of 88.6595 on 1 procs for 1000 steps with 8000 atoms Performance: 0.975 ns/day, 24.628 hours/ns, 11.279 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.322 | 88.322 | 88.322 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047241 | 0.047241 | 0.047241 | 0.0 | 0.05 Output | 5.07e-05 | 5.07e-05 | 5.07e-05 | 0.0 | 0.00 Modify | 0.26333 | 0.26333 | 0.26333 | 0.0 | 0.30 Other | | 0.02707 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 688000.0 ave 688000 max 688000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688000 Ave neighs/atom = 86.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36489.849 -36489.849 -36763.384 -36763.384 264.5533 264.5533 159634.39 159634.39 -548.86642 -548.86642 2000 -36520.983 -36520.983 -36775.463 -36775.463 246.12412 246.12412 159525.34 159525.34 -18.192881 -18.192881 Loop time of 91.1562 on 1 procs for 1000 steps with 8000 atoms Performance: 0.948 ns/day, 25.321 hours/ns, 10.970 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.818 | 90.818 | 90.818 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047434 | 0.047434 | 0.047434 | 0.0 | 0.05 Output | 4.88e-05 | 4.88e-05 | 4.88e-05 | 0.0 | 0.00 Modify | 0.2637 | 0.2637 | 0.2637 | 0.0 | 0.29 Other | | 0.02732 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685856.0 ave 685856 max 685856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685856 Ave neighs/atom = 85.732000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36520.983 -36520.983 -36775.463 -36775.463 246.12412 246.12412 159525.34 159525.34 -18.192881 -18.192881 3000 -36503.398 -36503.398 -36773.521 -36773.521 261.25255 261.25255 159625.51 159625.51 -654.09479 -654.09479 Loop time of 93.1133 on 1 procs for 1000 steps with 8000 atoms Performance: 0.928 ns/day, 25.865 hours/ns, 10.740 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.771 | 92.771 | 92.771 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047963 | 0.047963 | 0.047963 | 0.0 | 0.05 Output | 4.83e-05 | 4.83e-05 | 4.83e-05 | 0.0 | 0.00 Modify | 0.26639 | 0.26639 | 0.26639 | 0.0 | 0.29 Other | | 0.02744 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686356.0 ave 686356 max 686356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686356 Ave neighs/atom = 85.794500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36503.398 -36503.398 -36773.521 -36773.521 261.25255 261.25255 159625.51 159625.51 -654.09479 -654.09479 4000 -36513.479 -36513.479 -36779.276 -36779.276 257.06917 257.06917 159539.9 159539.9 168.20548 168.20548 Loop time of 91.3273 on 1 procs for 1000 steps with 8000 atoms Performance: 0.946 ns/day, 25.369 hours/ns, 10.950 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.99 | 90.99 | 90.99 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047051 | 0.047051 | 0.047051 | 0.0 | 0.05 Output | 4.82e-05 | 4.82e-05 | 4.82e-05 | 0.0 | 0.00 Modify | 0.26342 | 0.26342 | 0.26342 | 0.0 | 0.29 Other | | 0.02693 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685940.0 ave 685940 max 685940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685940 Ave neighs/atom = 85.742500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36513.479 -36513.479 -36779.276 -36779.276 257.06917 257.06917 159539.9 159539.9 168.20548 168.20548 5000 -36507.959 -36507.959 -36770.661 -36770.661 254.07567 254.07567 159700.31 159700.31 -883.81437 -883.81437 Loop time of 94.0316 on 1 procs for 1000 steps with 8000 atoms Performance: 0.919 ns/day, 26.120 hours/ns, 10.635 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.688 | 93.688 | 93.688 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048073 | 0.048073 | 0.048073 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.26792 | 0.26792 | 0.26792 | 0.0 | 0.28 Other | | 0.02746 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686366.0 ave 686366 max 686366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686366 Ave neighs/atom = 85.795750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.198135493846, Press = 410.028020373549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36507.959 -36507.959 -36770.661 -36770.661 254.07567 254.07567 159700.31 159700.31 -883.81437 -883.81437 6000 -36510.547 -36510.547 -36774.779 -36774.779 255.55573 255.55573 159512.23 159512.23 293.8736 293.8736 Loop time of 91.6595 on 1 procs for 1000 steps with 8000 atoms Performance: 0.943 ns/day, 25.461 hours/ns, 10.910 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.314 | 91.314 | 91.314 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047303 | 0.047303 | 0.047303 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.27068 | 0.27068 | 0.27068 | 0.0 | 0.30 Other | | 0.02713 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686018.0 ave 686018 max 686018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686018 Ave neighs/atom = 85.752250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.929735152257, Press = 19.7734812303793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36510.547 -36510.547 -36774.779 -36774.779 255.55573 255.55573 159512.23 159512.23 293.8736 293.8736 7000 -36509.23 -36509.23 -36771.93 -36771.93 254.07351 254.07351 159695.07 159695.07 -864.27234 -864.27234 Loop time of 91.1484 on 1 procs for 1000 steps with 8000 atoms Performance: 0.948 ns/day, 25.319 hours/ns, 10.971 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.804 | 90.804 | 90.804 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047329 | 0.047329 | 0.047329 | 0.0 | 0.05 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.26959 | 0.26959 | 0.26959 | 0.0 | 0.30 Other | | 0.02692 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686266.0 ave 686266 max 686266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686266 Ave neighs/atom = 85.783250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191060845941, Press = 10.0049503415559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36509.23 -36509.23 -36771.93 -36771.93 254.07351 254.07351 159695.07 159695.07 -864.27234 -864.27234 8000 -36509.848 -36509.848 -36770.766 -36770.766 252.35018 252.35018 159529.9 159529.9 -203.32857 -203.32857 Loop time of 89.9266 on 1 procs for 1000 steps with 8000 atoms Performance: 0.961 ns/day, 24.980 hours/ns, 11.120 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.584 | 89.584 | 89.584 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046971 | 0.046971 | 0.046971 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.26855 | 0.26855 | 0.26855 | 0.0 | 0.30 Other | | 0.02696 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686116.0 ave 686116 max 686116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686116 Ave neighs/atom = 85.764500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.069534947828, Press = 3.51683825717677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36509.848 -36509.848 -36770.766 -36770.766 252.35018 252.35018 159529.9 159529.9 -203.32857 -203.32857 9000 -36511.653 -36511.653 -36772.759 -36772.759 252.53206 252.53206 159677.47 159677.47 -851.45063 -851.45063 Loop time of 92.1742 on 1 procs for 1000 steps with 8000 atoms Performance: 0.937 ns/day, 25.604 hours/ns, 10.849 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.828 | 91.828 | 91.828 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047415 | 0.047415 | 0.047415 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.27153 | 0.27153 | 0.27153 | 0.0 | 0.29 Other | | 0.02721 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685920.0 ave 685920 max 685920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685920 Ave neighs/atom = 85.740000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188826743479, Press = 5.82228051490158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36511.653 -36511.653 -36772.759 -36772.759 252.53206 252.53206 159677.47 159677.47 -851.45063 -851.45063 10000 -36506.764 -36506.764 -36770.817 -36770.817 255.38204 255.38204 159517.32 159517.32 67.99479 67.99479 Loop time of 90.5147 on 1 procs for 1000 steps with 8000 atoms Performance: 0.955 ns/day, 25.143 hours/ns, 11.048 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.171 | 90.171 | 90.171 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047318 | 0.047318 | 0.047318 | 0.0 | 0.05 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.26922 | 0.26922 | 0.26922 | 0.0 | 0.30 Other | | 0.02712 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685970.0 ave 685970 max 685970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685970 Ave neighs/atom = 85.746250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.126970460143, Press = 3.85089321766574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36506.764 -36506.764 -36770.817 -36770.817 255.38204 255.38204 159517.32 159517.32 67.99479 67.99479 11000 -36511.064 -36511.064 -36769.378 -36769.378 249.83196 249.83196 159451.96 159451.96 183.10731 183.10731 Loop time of 90.9759 on 1 procs for 1000 steps with 8000 atoms Performance: 0.950 ns/day, 25.271 hours/ns, 10.992 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.631 | 90.631 | 90.631 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047307 | 0.047307 | 0.047307 | 0.0 | 0.05 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.27026 | 0.27026 | 0.27026 | 0.0 | 0.30 Other | | 0.02713 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686032.0 ave 686032 max 686032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686032 Ave neighs/atom = 85.754000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.205147162514, Press = 2.43344122741727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36511.064 -36511.064 -36769.378 -36769.378 249.83196 249.83196 159451.96 159451.96 183.10731 183.10731 12000 -36506.813 -36506.813 -36770.857 -36770.857 255.37423 255.37423 159456.67 159456.67 121.01081 121.01081 Loop time of 92.1206 on 1 procs for 1000 steps with 8000 atoms Performance: 0.938 ns/day, 25.589 hours/ns, 10.855 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.774 | 91.774 | 91.774 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047399 | 0.047399 | 0.047399 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.27146 | 0.27146 | 0.27146 | 0.0 | 0.29 Other | | 0.02735 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686042.0 ave 686042 max 686042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686042 Ave neighs/atom = 85.755250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.382516480097, Press = 1.1058814915969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36506.813 -36506.813 -36770.857 -36770.857 255.37423 255.37423 159456.67 159456.67 121.01081 121.01081 13000 -36505.689 -36505.689 -36771.053 -36771.053 256.65057 256.65057 159558.74 159558.74 -225.13853 -225.13853 Loop time of 87.3159 on 1 procs for 1000 steps with 8000 atoms Performance: 0.990 ns/day, 24.254 hours/ns, 11.453 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.979 | 86.979 | 86.979 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046142 | 0.046142 | 0.046142 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.26456 | 0.26456 | 0.26456 | 0.0 | 0.30 Other | | 0.02632 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685920.0 ave 685920 max 685920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685920 Ave neighs/atom = 85.740000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.38754756074, Press = 1.88067887777638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36505.689 -36505.689 -36771.053 -36771.053 256.65057 256.65057 159558.74 159558.74 -225.13853 -225.13853 14000 -36513.934 -36513.934 -36775.021 -36775.021 252.51356 252.51356 159605.59 159605.59 -550.67642 -550.67642 Loop time of 86.4571 on 1 procs for 1000 steps with 8000 atoms Performance: 0.999 ns/day, 24.016 hours/ns, 11.566 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.121 | 86.121 | 86.121 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045911 | 0.045911 | 0.045911 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.26349 | 0.26349 | 0.26349 | 0.0 | 0.30 Other | | 0.02623 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685936.0 ave 685936 max 685936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685936 Ave neighs/atom = 85.742000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.427501785515, Press = -1.04195181423043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36513.934 -36513.934 -36775.021 -36775.021 252.51356 252.51356 159605.59 159605.59 -550.67642 -550.67642 15000 -36507.726 -36507.726 -36772.286 -36772.286 255.87346 255.87346 159548.91 159548.91 -170.25296 -170.25296 Loop time of 85.9868 on 1 procs for 1000 steps with 8000 atoms Performance: 1.005 ns/day, 23.885 hours/ns, 11.630 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.652 | 85.652 | 85.652 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045709 | 0.045709 | 0.045709 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.26289 | 0.26289 | 0.26289 | 0.0 | 0.31 Other | | 0.02607 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685886.0 ave 685886 max 685886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685886 Ave neighs/atom = 85.735750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.395820395185, Press = 0.101312297941101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36507.726 -36507.726 -36772.286 -36772.286 255.87346 255.87346 159548.91 159548.91 -170.25296 -170.25296 16000 -36509.167 -36509.167 -36773.407 -36773.407 255.56332 255.56332 159522.78 159522.78 -33.420954 -33.420954 Loop time of 88.4055 on 1 procs for 1000 steps with 8000 atoms Performance: 0.977 ns/day, 24.557 hours/ns, 11.312 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.066 | 88.066 | 88.066 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046343 | 0.046343 | 0.046343 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.26659 | 0.26659 | 0.26659 | 0.0 | 0.30 Other | | 0.02654 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686044.0 ave 686044 max 686044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686044 Ave neighs/atom = 85.755500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.372868221831, Press = -0.305292544292676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36509.167 -36509.167 -36773.407 -36773.407 255.56332 255.56332 159522.78 159522.78 -33.420954 -33.420954 17000 -36508.448 -36508.448 -36768.734 -36768.734 251.73916 251.73916 159522.83 159522.83 -118.92555 -118.92555 Loop time of 86.7908 on 1 procs for 1000 steps with 8000 atoms Performance: 0.995 ns/day, 24.109 hours/ns, 11.522 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.454 | 86.454 | 86.454 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046001 | 0.046001 | 0.046001 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.26436 | 0.26436 | 0.26436 | 0.0 | 0.30 Other | | 0.02628 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686026.0 ave 686026 max 686026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686026 Ave neighs/atom = 85.753250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.448677703134, Press = 1.25659174793942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36508.448 -36508.448 -36768.734 -36768.734 251.73916 251.73916 159522.83 159522.83 -118.92555 -118.92555 18000 -36507.357 -36507.357 -36771.983 -36771.983 255.93593 255.93593 159530.99 159530.99 -229.94156 -229.94156 Loop time of 88.4596 on 1 procs for 1000 steps with 8000 atoms Performance: 0.977 ns/day, 24.572 hours/ns, 11.305 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.12 | 88.12 | 88.12 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046529 | 0.046529 | 0.046529 | 0.0 | 0.05 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.26683 | 0.26683 | 0.26683 | 0.0 | 0.30 Other | | 0.02661 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685978.0 ave 685978 max 685978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685978 Ave neighs/atom = 85.747250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.45592058776, Press = 0.927571378898469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36507.357 -36507.357 -36771.983 -36771.983 255.93593 255.93593 159530.99 159530.99 -229.94156 -229.94156 19000 -36513.8 -36513.8 -36774.428 -36774.428 252.07023 252.07023 159475.07 159475.07 163.05342 163.05342 Loop time of 86.6495 on 1 procs for 1000 steps with 8000 atoms Performance: 0.997 ns/day, 24.069 hours/ns, 11.541 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.313 | 86.313 | 86.313 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045949 | 0.045949 | 0.045949 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.26413 | 0.26413 | 0.26413 | 0.0 | 0.30 Other | | 0.02631 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685926.0 ave 685926 max 685926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685926 Ave neighs/atom = 85.740750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.502353822614, Press = 2.88220127635783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36513.8 -36513.8 -36774.428 -36774.428 252.07023 252.07023 159475.07 159475.07 163.05342 163.05342 20000 -36508.948 -36508.948 -36775.031 -36775.031 257.34483 257.34483 159533.76 159533.76 -23.875864 -23.875864 Loop time of 86.4702 on 1 procs for 1000 steps with 8000 atoms Performance: 0.999 ns/day, 24.019 hours/ns, 11.565 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.134 | 86.134 | 86.134 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045847 | 0.045847 | 0.045847 | 0.0 | 0.05 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.26397 | 0.26397 | 0.26397 | 0.0 | 0.31 Other | | 0.02624 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686062.0 ave 686062 max 686062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686062 Ave neighs/atom = 85.757750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.467686603745, Press = 1.61007983472702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36508.948 -36508.948 -36775.031 -36775.031 257.34483 257.34483 159533.76 159533.76 -23.875864 -23.875864 21000 -36514.792 -36514.792 -36771.601 -36771.601 248.37656 248.37656 159525.73 159525.73 -134.29416 -134.29416 Loop time of 81.7265 on 1 procs for 1000 steps with 8000 atoms Performance: 1.057 ns/day, 22.702 hours/ns, 12.236 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.4 | 81.4 | 81.4 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044537 | 0.044537 | 0.044537 | 0.0 | 0.05 Output | 6.02e-05 | 6.02e-05 | 6.02e-05 | 0.0 | 0.00 Modify | 0.25708 | 0.25708 | 0.25708 | 0.0 | 0.31 Other | | 0.02522 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686082.0 ave 686082 max 686082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686082 Ave neighs/atom = 85.760250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.392220694983, Press = 1.64008748306605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36514.792 -36514.792 -36771.601 -36771.601 248.37656 248.37656 159525.73 159525.73 -134.29416 -134.29416 22000 -36509.427 -36509.427 -36769.843 -36769.843 251.8646 251.8646 159511.55 159511.55 46.919979 46.919979 Loop time of 81.3925 on 1 procs for 1000 steps with 8000 atoms Performance: 1.062 ns/day, 22.609 hours/ns, 12.286 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.066 | 81.066 | 81.066 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044552 | 0.044552 | 0.044552 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.25707 | 0.25707 | 0.25707 | 0.0 | 0.32 Other | | 0.0252 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686036.0 ave 686036 max 686036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686036 Ave neighs/atom = 85.754500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.35585417006, Press = 1.83431868731009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36509.427 -36509.427 -36769.843 -36769.843 251.8646 251.8646 159511.55 159511.55 46.919979 46.919979 23000 -36509.921 -36509.921 -36773.293 -36773.293 254.72347 254.72347 159475.91 159475.91 384.11301 384.11301 Loop time of 80.9509 on 1 procs for 1000 steps with 8000 atoms Performance: 1.067 ns/day, 22.486 hours/ns, 12.353 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.625 | 80.625 | 80.625 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04466 | 0.04466 | 0.04466 | 0.0 | 0.06 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.25621 | 0.25621 | 0.25621 | 0.0 | 0.32 Other | | 0.02516 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686080.0 ave 686080 max 686080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686080 Ave neighs/atom = 85.760000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.344039635234, Press = 1.24955019237782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36509.921 -36509.921 -36773.293 -36773.293 254.72347 254.72347 159475.91 159475.91 384.11301 384.11301 24000 -36513.538 -36513.538 -36774.527 -36774.527 252.41957 252.41957 159490.75 159490.75 142.22403 142.22403 Loop time of 81.4646 on 1 procs for 1000 steps with 8000 atoms Performance: 1.061 ns/day, 22.629 hours/ns, 12.275 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.137 | 81.137 | 81.137 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044652 | 0.044652 | 0.044652 | 0.0 | 0.05 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.25737 | 0.25737 | 0.25737 | 0.0 | 0.32 Other | | 0.02538 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686162.0 ave 686162 max 686162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686162 Ave neighs/atom = 85.770250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.339642548998, Press = 0.861432725970631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36513.538 -36513.538 -36774.527 -36774.527 252.41957 252.41957 159490.75 159490.75 142.22403 142.22403 25000 -36509.38 -36509.38 -36769.618 -36769.618 251.69217 251.69217 159671.26 159671.26 -1040.9536 -1040.9536 Loop time of 80.4388 on 1 procs for 1000 steps with 8000 atoms Performance: 1.074 ns/day, 22.344 hours/ns, 12.432 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.114 | 80.114 | 80.114 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044271 | 0.044271 | 0.044271 | 0.0 | 0.06 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.25554 | 0.25554 | 0.25554 | 0.0 | 0.32 Other | | 0.02515 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686124.0 ave 686124 max 686124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686124 Ave neighs/atom = 85.765500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.371348518349, Press = 0.0300998260771125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36509.38 -36509.38 -36769.618 -36769.618 251.69217 251.69217 159671.26 159671.26 -1040.9536 -1040.9536 26000 -36508.484 -36508.484 -36768.765 -36768.765 251.73359 251.73359 159636.84 159636.84 -767.53331 -767.53331 Loop time of 79.5178 on 1 procs for 1000 steps with 8000 atoms Performance: 1.087 ns/day, 22.088 hours/ns, 12.576 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.195 | 79.195 | 79.195 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043864 | 0.043864 | 0.043864 | 0.0 | 0.06 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.25429 | 0.25429 | 0.25429 | 0.0 | 0.32 Other | | 0.02472 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685800.0 ave 685800 max 685800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685800 Ave neighs/atom = 85.725000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.382789245984, Press = 0.608166637850453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36508.484 -36508.484 -36768.765 -36768.765 251.73359 251.73359 159636.84 159636.84 -767.53331 -767.53331 27000 -36509.064 -36509.064 -36771.295 -36771.295 253.61976 253.61976 159640.53 159640.53 -648.68152 -648.68152 Loop time of 79.1906 on 1 procs for 1000 steps with 8000 atoms Performance: 1.091 ns/day, 21.997 hours/ns, 12.628 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.869 | 78.869 | 78.869 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043766 | 0.043766 | 0.043766 | 0.0 | 0.06 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.25301 | 0.25301 | 0.25301 | 0.0 | 0.32 Other | | 0.02453 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685914.0 ave 685914 max 685914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685914 Ave neighs/atom = 85.739250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.433840791293, Press = 0.68570861179795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36509.064 -36509.064 -36771.295 -36771.295 253.61976 253.61976 159640.53 159640.53 -648.68152 -648.68152 28000 -36505.587 -36505.587 -36767.731 -36767.731 253.536 253.536 159537.67 159537.67 -286.7856 -286.7856 Loop time of 78.3872 on 1 procs for 1000 steps with 8000 atoms Performance: 1.102 ns/day, 21.774 hours/ns, 12.757 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.067 | 78.067 | 78.067 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043482 | 0.043482 | 0.043482 | 0.0 | 0.06 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.25235 | 0.25235 | 0.25235 | 0.0 | 0.32 Other | | 0.02446 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686006.0 ave 686006 max 686006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686006 Ave neighs/atom = 85.750750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.433301956871, Press = 1.03952130634251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36505.587 -36505.587 -36767.731 -36767.731 253.536 253.536 159537.67 159537.67 -286.7856 -286.7856 29000 -36510.599 -36510.599 -36772.374 -36772.374 253.1799 253.1799 159563.16 159563.16 -211.41132 -211.41132 Loop time of 78.7113 on 1 procs for 1000 steps with 8000 atoms Performance: 1.098 ns/day, 21.864 hours/ns, 12.705 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.39 | 78.39 | 78.39 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043803 | 0.043803 | 0.043803 | 0.0 | 0.06 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.25274 | 0.25274 | 0.25274 | 0.0 | 0.32 Other | | 0.02436 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685836.0 ave 685836 max 685836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685836 Ave neighs/atom = 85.729500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.454133593619, Press = 0.616356519204247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36510.599 -36510.599 -36772.374 -36772.374 253.1799 253.1799 159563.16 159563.16 -211.41132 -211.41132 30000 -36507.949 -36507.949 -36768.836 -36768.836 252.32023 252.32023 159453.38 159453.38 215.14905 215.14905 Loop time of 78.9494 on 1 procs for 1000 steps with 8000 atoms Performance: 1.094 ns/day, 21.930 hours/ns, 12.666 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.628 | 78.628 | 78.628 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043688 | 0.043688 | 0.043688 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.25339 | 0.25339 | 0.25339 | 0.0 | 0.32 Other | | 0.0245 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686038.0 ave 686038 max 686038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686038 Ave neighs/atom = 85.754750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.412724058855, Press = 1.04871800505531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36507.949 -36507.949 -36768.836 -36768.836 252.32023 252.32023 159453.38 159453.38 215.14905 215.14905 31000 -36516.191 -36516.191 -36774.337 -36774.337 249.66956 249.66956 159517.73 159517.73 146.25585 146.25585 Loop time of 77.5016 on 1 procs for 1000 steps with 8000 atoms Performance: 1.115 ns/day, 21.528 hours/ns, 12.903 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.185 | 77.185 | 77.185 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042833 | 0.042833 | 0.042833 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.25002 | 0.25002 | 0.25002 | 0.0 | 0.32 Other | | 0.0235 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685968.0 ave 685968 max 685968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685968 Ave neighs/atom = 85.746000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.373420950068, Press = 1.43259733085067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36516.191 -36516.191 -36774.337 -36774.337 249.66956 249.66956 159517.73 159517.73 146.25585 146.25585 32000 -36507.194 -36507.194 -36768.607 -36768.607 252.82864 252.82864 159395.64 159395.64 554.80285 554.80285 Loop time of 77.4675 on 1 procs for 1000 steps with 8000 atoms Performance: 1.115 ns/day, 21.519 hours/ns, 12.909 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.151 | 77.151 | 77.151 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042758 | 0.042758 | 0.042758 | 0.0 | 0.06 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.24995 | 0.24995 | 0.24995 | 0.0 | 0.32 Other | | 0.02352 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686044.0 ave 686044 max 686044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686044 Ave neighs/atom = 85.755500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.345046898584, Press = 1.43652206719911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36507.194 -36507.194 -36768.607 -36768.607 252.82864 252.82864 159395.64 159395.64 554.80285 554.80285 33000 -36503.974 -36503.974 -36767.746 -36767.746 255.1111 255.1111 159398.72 159398.72 567.02387 567.02387 Loop time of 77.4723 on 1 procs for 1000 steps with 8000 atoms Performance: 1.115 ns/day, 21.520 hours/ns, 12.908 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.156 | 77.156 | 77.156 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042913 | 0.042913 | 0.042913 | 0.0 | 0.06 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.25011 | 0.25011 | 0.25011 | 0.0 | 0.32 Other | | 0.02345 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686114.0 ave 686114 max 686114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686114 Ave neighs/atom = 85.764250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.33855381718, Press = 1.21935732411759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36503.974 -36503.974 -36767.746 -36767.746 255.1111 255.1111 159398.72 159398.72 567.02387 567.02387 34000 -36511.256 -36511.256 -36771.54 -36771.54 251.73731 251.73731 159466.34 159466.34 29.946567 29.946567 Loop time of 77.5167 on 1 procs for 1000 steps with 8000 atoms Performance: 1.115 ns/day, 21.532 hours/ns, 12.900 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.2 | 77.2 | 77.2 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04286 | 0.04286 | 0.04286 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.24989 | 0.24989 | 0.24989 | 0.0 | 0.32 Other | | 0.02358 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685980.0 ave 685980 max 685980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685980 Ave neighs/atom = 85.747500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.369062453418, Press = 0.818973735292603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36511.256 -36511.256 -36771.54 -36771.54 251.73731 251.73731 159466.34 159466.34 29.946567 29.946567 35000 -36503.894 -36503.894 -36769.366 -36769.366 256.75489 256.75489 159455.39 159455.39 211.31359 211.31359 Loop time of 77.4937 on 1 procs for 1000 steps with 8000 atoms Performance: 1.115 ns/day, 21.526 hours/ns, 12.904 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.177 | 77.177 | 77.177 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042946 | 0.042946 | 0.042946 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.25001 | 0.25001 | 0.25001 | 0.0 | 0.32 Other | | 0.02349 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686038.0 ave 686038 max 686038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686038 Ave neighs/atom = 85.754750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.387749044395, Press = 0.670135348164294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36503.894 -36503.894 -36769.366 -36769.366 256.75489 256.75489 159455.39 159455.39 211.31359 211.31359 36000 -36508.231 -36508.231 -36770.921 -36770.921 254.06403 254.06403 159514.19 159514.19 33.075977 33.075977 Loop time of 77.4748 on 1 procs for 1000 steps with 8000 atoms Performance: 1.115 ns/day, 21.521 hours/ns, 12.907 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.158 | 77.158 | 77.158 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042926 | 0.042926 | 0.042926 | 0.0 | 0.06 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.24988 | 0.24988 | 0.24988 | 0.0 | 0.32 Other | | 0.02358 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685962.0 ave 685962 max 685962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685962 Ave neighs/atom = 85.745250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.380479700139, Press = 0.60786193394482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36508.231 -36508.231 -36770.921 -36770.921 254.06403 254.06403 159514.19 159514.19 33.075977 33.075977 37000 -36516.625 -36516.625 -36777.023 -36777.023 251.84688 251.84688 159519.37 159519.37 60.084449 60.084449 Loop time of 77.4971 on 1 procs for 1000 steps with 8000 atoms Performance: 1.115 ns/day, 21.527 hours/ns, 12.904 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.181 | 77.181 | 77.181 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042833 | 0.042833 | 0.042833 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.25 | 0.25 | 0.25 | 0.0 | 0.32 Other | | 0.0235 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686078.0 ave 686078 max 686078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686078 Ave neighs/atom = 85.759750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.360059475513, Press = 0.45312552765328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36516.625 -36516.625 -36777.023 -36777.023 251.84688 251.84688 159519.37 159519.37 60.084449 60.084449 38000 -36507.958 -36507.958 -36773.013 -36773.013 256.35067 256.35067 159549.39 159549.39 -179.1955 -179.1955 Loop time of 77.5908 on 1 procs for 1000 steps with 8000 atoms Performance: 1.114 ns/day, 21.553 hours/ns, 12.888 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.274 | 77.274 | 77.274 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042781 | 0.042781 | 0.042781 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.25028 | 0.25028 | 0.25028 | 0.0 | 0.32 Other | | 0.02335 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686158.0 ave 686158 max 686158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686158 Ave neighs/atom = 85.769750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.327284686199, Press = 0.248755262612195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36507.958 -36507.958 -36773.013 -36773.013 256.35067 256.35067 159549.39 159549.39 -179.1955 -179.1955 39000 -36515.518 -36515.518 -36771.515 -36771.515 247.5904 247.5904 159528.96 159528.96 -173.79972 -173.79972 Loop time of 77.5922 on 1 procs for 1000 steps with 8000 atoms Performance: 1.114 ns/day, 21.553 hours/ns, 12.888 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.276 | 77.276 | 77.276 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042738 | 0.042738 | 0.042738 | 0.0 | 0.06 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.25006 | 0.25006 | 0.25006 | 0.0 | 0.32 Other | | 0.02331 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 685958.0 ave 685958 max 685958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685958 Ave neighs/atom = 85.744750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 159510.751337344 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0