# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5213917568326*${_u_distance} variable latticeconst_converted equal 3.5213917568326*1 lattice fcc ${latticeconst_converted} lattice fcc 3.5213917568326 Lattice spacing in x,y,z = 3.5213918 3.5213918 3.5213918 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213918 35.213918 35.213918) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.027 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_000 pair_coeff * * Ni #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43665.9617288553 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9617288553/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9617288553/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9617288553/(1*1*${_u_distance}) variable V0_metal equal 43665.9617288553/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43665.9617288553*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43665.9617288553 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43665.962 43665.962 4212.3979 4212.3979 1000 -17442.438 -17442.438 -17628.994 -17628.994 360.90515 360.90515 44246.159 44246.159 -2220.1631 -2220.1631 Loop time of 90.9045 on 1 procs for 1000 steps with 4000 atoms Performance: 0.950 ns/day, 25.251 hours/ns, 11.001 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.63 | 90.63 | 90.63 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059947 | 0.059947 | 0.059947 | 0.0 | 0.07 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.19601 | 0.19601 | 0.19601 | 0.0 | 0.22 Other | | 0.01815 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17442.438 -17442.438 -17628.994 -17628.994 360.90515 360.90515 44246.159 44246.159 -2220.1631 -2220.1631 2000 -17455.219 -17455.219 -17622.72 -17622.72 324.04152 324.04152 44215.789 44215.789 -745.57916 -745.57916 Loop time of 97.489 on 1 procs for 1000 steps with 4000 atoms Performance: 0.886 ns/day, 27.080 hours/ns, 10.258 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.264 | 97.264 | 97.264 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04895 | 0.04895 | 0.04895 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.15757 | 0.15757 | 0.15757 | 0.0 | 0.16 Other | | 0.01816 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6150.00 ave 6150 max 6150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541164.0 ave 541164 max 541164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541164 Ave neighs/atom = 135.29100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17455.219 -17455.219 -17622.72 -17622.72 324.04152 324.04152 44215.789 44215.789 -745.57916 -745.57916 3000 -17452.258 -17452.258 -17626.324 -17626.324 336.74169 336.74169 44192.667 44192.667 74.29429 74.29429 Loop time of 97.8923 on 1 procs for 1000 steps with 4000 atoms Performance: 0.883 ns/day, 27.192 hours/ns, 10.215 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.658 | 97.658 | 97.658 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038388 | 0.038388 | 0.038388 | 0.0 | 0.04 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.17747 | 0.17747 | 0.17747 | 0.0 | 0.18 Other | | 0.01851 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6140.00 ave 6140 max 6140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541138.0 ave 541138 max 541138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541138 Ave neighs/atom = 135.28450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17452.258 -17452.258 -17626.324 -17626.324 336.74169 336.74169 44192.667 44192.667 74.29429 74.29429 4000 -17451.338 -17451.338 -17621.658 -17621.658 329.49638 329.49638 44197.362 44197.362 352.84215 352.84215 Loop time of 98.1416 on 1 procs for 1000 steps with 4000 atoms Performance: 0.880 ns/day, 27.262 hours/ns, 10.189 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.868 | 97.868 | 97.868 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060289 | 0.060289 | 0.060289 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.19461 | 0.19461 | 0.19461 | 0.0 | 0.20 Other | | 0.01825 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6168.00 ave 6168 max 6168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541332.0 ave 541332 max 541332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541332 Ave neighs/atom = 135.33300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17451.338 -17451.338 -17621.658 -17621.658 329.49638 329.49638 44197.362 44197.362 352.84215 352.84215 5000 -17455.579 -17455.579 -17625.129 -17625.129 328.00619 328.00619 44196.823 44196.823 -96.089971 -96.089971 Loop time of 98.0481 on 1 procs for 1000 steps with 4000 atoms Performance: 0.881 ns/day, 27.236 hours/ns, 10.199 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.795 | 97.795 | 97.795 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038686 | 0.038686 | 0.038686 | 0.0 | 0.04 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.19614 | 0.19614 | 0.19614 | 0.0 | 0.20 Other | | 0.0185 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6193.00 ave 6193 max 6193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541552.0 ave 541552 max 541552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541552 Ave neighs/atom = 135.38800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.928758592552, Press = 106.99920451585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17455.579 -17455.579 -17625.129 -17625.129 328.00619 328.00619 44196.823 44196.823 -96.089971 -96.089971 6000 -17450.432 -17450.432 -17624.655 -17624.655 337.04595 337.04595 44203.289 44203.289 -151.42561 -151.42561 Loop time of 97.4291 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.064 hours/ns, 10.264 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.159 | 97.159 | 97.159 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06895 | 0.06895 | 0.06895 | 0.0 | 0.07 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.18222 | 0.18222 | 0.18222 | 0.0 | 0.19 Other | | 0.01843 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124.00 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541396.0 ave 541396 max 541396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541396 Ave neighs/atom = 135.34900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.755846870127, Press = 1.47745888966931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17450.432 -17450.432 -17624.655 -17624.655 337.04595 337.04595 44203.289 44203.289 -151.42561 -151.42561 7000 -17456.513 -17456.513 -17626.056 -17626.056 327.99229 327.99229 44198.345 44198.345 -219.42516 -219.42516 Loop time of 97.996 on 1 procs for 1000 steps with 4000 atoms Performance: 0.882 ns/day, 27.221 hours/ns, 10.204 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.756 | 97.756 | 97.756 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038893 | 0.038893 | 0.038893 | 0.0 | 0.04 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.18235 | 0.18235 | 0.18235 | 0.0 | 0.19 Other | | 0.01828 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6142.00 ave 6142 max 6142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541308.0 ave 541308 max 541308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541308 Ave neighs/atom = 135.32700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.079944486155, Press = -3.32906713947945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17456.513 -17456.513 -17626.056 -17626.056 327.99229 327.99229 44198.345 44198.345 -219.42516 -219.42516 8000 -17453.155 -17453.155 -17623.551 -17623.551 329.64411 329.64411 44211.938 44211.938 -459.42732 -459.42732 Loop time of 96.1335 on 1 procs for 1000 steps with 4000 atoms Performance: 0.899 ns/day, 26.704 hours/ns, 10.402 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.915 | 95.915 | 95.915 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038799 | 0.038799 | 0.038799 | 0.0 | 0.04 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.16111 | 0.16111 | 0.16111 | 0.0 | 0.17 Other | | 0.01828 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6139.00 ave 6139 max 6139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541232.0 ave 541232 max 541232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541232 Ave neighs/atom = 135.30800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.971012893061, Press = 10.7312732604227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17453.155 -17453.155 -17623.551 -17623.551 329.64411 329.64411 44211.938 44211.938 -459.42732 -459.42732 9000 -17451.627 -17451.627 -17625.832 -17625.832 337.01203 337.01203 44142.929 44142.929 2244.5316 2244.5316 Loop time of 97.9115 on 1 procs for 1000 steps with 4000 atoms Performance: 0.882 ns/day, 27.198 hours/ns, 10.213 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.639 | 97.639 | 97.639 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039003 | 0.039003 | 0.039003 | 0.0 | 0.04 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.21546 | 0.21546 | 0.21546 | 0.0 | 0.22 Other | | 0.01829 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6217.00 ave 6217 max 6217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541182.0 ave 541182 max 541182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541182 Ave neighs/atom = 135.29550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.799030072746, Press = 6.04320605554379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17451.627 -17451.627 -17625.832 -17625.832 337.01203 337.01203 44142.929 44142.929 2244.5316 2244.5316 10000 -17456.735 -17456.735 -17625.018 -17625.018 325.55531 325.55531 44187.089 44187.089 321.43116 321.43116 Loop time of 98.7138 on 1 procs for 1000 steps with 4000 atoms Performance: 0.875 ns/day, 27.421 hours/ns, 10.130 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.434 | 98.434 | 98.434 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038929 | 0.038929 | 0.038929 | 0.0 | 0.04 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.22253 | 0.22253 | 0.22253 | 0.0 | 0.23 Other | | 0.0184 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6187.00 ave 6187 max 6187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541540.0 ave 541540 max 541540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541540 Ave neighs/atom = 135.38500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.668946113047, Press = -14.8193043994288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17456.735 -17456.735 -17625.018 -17625.018 325.55531 325.55531 44187.089 44187.089 321.43116 321.43116 11000 -17451.753 -17451.753 -17623.298 -17623.298 331.86648 331.86648 44244.467 44244.467 -1776.092 -1776.092 Loop time of 97.387 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.052 hours/ns, 10.268 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.097 | 97.097 | 97.097 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05908 | 0.05908 | 0.05908 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.21254 | 0.21254 | 0.21254 | 0.0 | 0.22 Other | | 0.01847 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6216.00 ave 6216 max 6216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541414.0 ave 541414 max 541414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541414 Ave neighs/atom = 135.35350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.712847654174, Press = 0.457148598769121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17451.753 -17451.753 -17623.298 -17623.298 331.86648 331.86648 44244.467 44244.467 -1776.092 -1776.092 12000 -17452.947 -17452.947 -17625.882 -17625.882 334.5546 334.5546 44197.941 44197.941 -51.209703 -51.209703 Loop time of 96.1628 on 1 procs for 1000 steps with 4000 atoms Performance: 0.898 ns/day, 26.712 hours/ns, 10.399 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.895 | 95.895 | 95.895 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038856 | 0.038856 | 0.038856 | 0.0 | 0.04 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.21056 | 0.21056 | 0.21056 | 0.0 | 0.22 Other | | 0.01843 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124.00 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541120.0 ave 541120 max 541120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541120 Ave neighs/atom = 135.28000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.798682748587, Press = 3.98633673268439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17452.947 -17452.947 -17625.882 -17625.882 334.5546 334.5546 44197.941 44197.941 -51.209703 -51.209703 13000 -17458.215 -17458.215 -17629.014 -17629.014 330.42386 330.42386 44173.261 44173.261 512.61786 512.61786 Loop time of 97.9076 on 1 procs for 1000 steps with 4000 atoms Performance: 0.882 ns/day, 27.197 hours/ns, 10.214 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.619 | 97.619 | 97.619 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068753 | 0.068753 | 0.068753 | 0.0 | 0.07 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.20183 | 0.20183 | 0.20183 | 0.0 | 0.21 Other | | 0.01824 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6177.00 ave 6177 max 6177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541324.0 ave 541324 max 541324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541324 Ave neighs/atom = 135.33100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.814794994645, Press = 0.639356752694007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17458.215 -17458.215 -17629.014 -17629.014 330.42386 330.42386 44173.261 44173.261 512.61786 512.61786 14000 -17452.529 -17452.529 -17626.984 -17626.984 337.49387 337.49387 44205.266 44205.266 -470.79183 -470.79183 Loop time of 93.2668 on 1 procs for 1000 steps with 4000 atoms Performance: 0.926 ns/day, 25.907 hours/ns, 10.722 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.975 | 92.975 | 92.975 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068648 | 0.068648 | 0.068648 | 0.0 | 0.07 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.18406 | 0.18406 | 0.18406 | 0.0 | 0.20 Other | | 0.03918 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6149.00 ave 6149 max 6149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541416.0 ave 541416 max 541416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541416 Ave neighs/atom = 135.35400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.752978102662, Press = -4.01651520587651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17452.529 -17452.529 -17626.984 -17626.984 337.49387 337.49387 44205.266 44205.266 -470.79183 -470.79183 15000 -17456.606 -17456.606 -17626.762 -17626.762 329.17959 329.17959 44230.393 44230.393 -1580.4399 -1580.4399 Loop time of 100.179 on 1 procs for 1000 steps with 4000 atoms Performance: 0.862 ns/day, 27.827 hours/ns, 9.982 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.885 | 99.885 | 99.885 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038989 | 0.038989 | 0.038989 | 0.0 | 0.04 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.22645 | 0.22645 | 0.22645 | 0.0 | 0.23 Other | | 0.02877 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6193.00 ave 6193 max 6193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541362.0 ave 541362 max 541362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541362 Ave neighs/atom = 135.34050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.694449046088, Press = 0.700164768160999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17456.606 -17456.606 -17626.762 -17626.762 329.17959 329.17959 44230.393 44230.393 -1580.4399 -1580.4399 16000 -17452.02 -17452.02 -17624.94 -17624.94 334.52493 334.52493 44183.587 44183.587 652.16157 652.16157 Loop time of 94.8447 on 1 procs for 1000 steps with 4000 atoms Performance: 0.911 ns/day, 26.346 hours/ns, 10.544 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.586 | 94.586 | 94.586 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058969 | 0.058969 | 0.058969 | 0.0 | 0.06 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.16179 | 0.16179 | 0.16179 | 0.0 | 0.17 Other | | 0.03826 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6136.00 ave 6136 max 6136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541100.0 ave 541100 max 541100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541100 Ave neighs/atom = 135.27500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.809123054688, Press = 3.30772976724506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17452.02 -17452.02 -17624.94 -17624.94 334.52493 334.52493 44183.587 44183.587 652.16157 652.16157 17000 -17457.082 -17457.082 -17628.911 -17628.911 332.41494 332.41494 44157.988 44157.988 1243.3065 1243.3065 Loop time of 96.4089 on 1 procs for 1000 steps with 4000 atoms Performance: 0.896 ns/day, 26.780 hours/ns, 10.372 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.19 | 96.19 | 96.19 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038891 | 0.038891 | 0.038891 | 0.0 | 0.04 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.16155 | 0.16155 | 0.16155 | 0.0 | 0.17 Other | | 0.0183 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6242.00 ave 6242 max 6242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541360.0 ave 541360 max 541360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541360 Ave neighs/atom = 135.34000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.803600408633, Press = -2.38570159963144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17457.082 -17457.082 -17628.911 -17628.911 332.41494 332.41494 44157.988 44157.988 1243.3065 1243.3065 18000 -17453.307 -17453.307 -17625.772 -17625.772 333.64418 333.64418 44268.461 44268.461 -2871.8076 -2871.8076 Loop time of 96.5388 on 1 procs for 1000 steps with 4000 atoms Performance: 0.895 ns/day, 26.816 hours/ns, 10.359 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.3 | 96.3 | 96.3 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039269 | 0.039269 | 0.039269 | 0.0 | 0.04 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.18174 | 0.18174 | 0.18174 | 0.0 | 0.19 Other | | 0.01824 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6158.00 ave 6158 max 6158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541398.0 ave 541398 max 541398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541398 Ave neighs/atom = 135.34950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.858462388359, Press = -3.75264266216128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17453.307 -17453.307 -17625.772 -17625.772 333.64418 333.64418 44268.461 44268.461 -2871.8076 -2871.8076 19000 -17449.689 -17449.689 -17625.303 -17625.303 339.73705 339.73705 44227.66 44227.66 -1147.553 -1147.553 Loop time of 98.3865 on 1 procs for 1000 steps with 4000 atoms Performance: 0.878 ns/day, 27.330 hours/ns, 10.164 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.138 | 98.138 | 98.138 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039872 | 0.039872 | 0.039872 | 0.0 | 0.04 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.19043 | 0.19043 | 0.19043 | 0.0 | 0.19 Other | | 0.01851 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6180.00 ave 6180 max 6180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540916.0 ave 540916 max 540916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540916 Ave neighs/atom = 135.22900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.883794485501, Press = 10.2138527601859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17449.689 -17449.689 -17625.303 -17625.303 339.73705 339.73705 44227.66 44227.66 -1147.553 -1147.553 20000 -17454.719 -17454.719 -17624.94 -17624.94 329.30475 329.30475 44143.098 44143.098 2210.8297 2210.8297 Loop time of 100.284 on 1 procs for 1000 steps with 4000 atoms Performance: 0.862 ns/day, 27.857 hours/ns, 9.972 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.943 | 99.943 | 99.943 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038655 | 0.038655 | 0.038655 | 0.0 | 0.04 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.28403 | 0.28403 | 0.28403 | 0.0 | 0.28 Other | | 0.01828 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6135.00 ave 6135 max 6135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541264.0 ave 541264 max 541264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541264 Ave neighs/atom = 135.31600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.033617491733, Press = 0.71423687670027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17454.719 -17454.719 -17624.94 -17624.94 329.30475 329.30475 44143.098 44143.098 2210.8297 2210.8297 21000 -17448.247 -17448.247 -17625.524 -17625.524 342.95553 342.95553 44226.135 44226.135 -1073.5442 -1073.5442 Loop time of 95.1784 on 1 procs for 1000 steps with 4000 atoms Performance: 0.908 ns/day, 26.438 hours/ns, 10.507 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.962 | 94.962 | 94.962 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038579 | 0.038579 | 0.038579 | 0.0 | 0.04 Output | 6.1e-05 | 6.1e-05 | 6.1e-05 | 0.0 | 0.00 Modify | 0.15986 | 0.15986 | 0.15986 | 0.0 | 0.17 Other | | 0.01824 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6196.00 ave 6196 max 6196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541538.0 ave 541538 max 541538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541538 Ave neighs/atom = 135.38450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.125973681739, Press = -0.993057318228377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17448.247 -17448.247 -17625.524 -17625.524 342.95553 342.95553 44226.135 44226.135 -1073.5442 -1073.5442 22000 -17456.471 -17456.471 -17625.675 -17625.675 327.33623 327.33623 44203.145 44203.145 -342.868 -342.868 Loop time of 93.7588 on 1 procs for 1000 steps with 4000 atoms Performance: 0.922 ns/day, 26.044 hours/ns, 10.666 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.537 | 93.537 | 93.537 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038468 | 0.038468 | 0.038468 | 0.0 | 0.04 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.16489 | 0.16489 | 0.16489 | 0.0 | 0.18 Other | | 0.01815 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6135.00 ave 6135 max 6135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541364.0 ave 541364 max 541364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541364 Ave neighs/atom = 135.34100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.015992886178, Press = 1.3992920194465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17456.471 -17456.471 -17625.675 -17625.675 327.33623 327.33623 44203.145 44203.145 -342.868 -342.868 23000 -17454.241 -17454.241 -17627.224 -17627.224 334.64801 334.64801 44188.482 44188.482 201.55325 201.55325 Loop time of 94.5622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.914 ns/day, 26.267 hours/ns, 10.575 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.323 | 94.323 | 94.323 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038654 | 0.038654 | 0.038654 | 0.0 | 0.04 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.16255 | 0.16255 | 0.16255 | 0.0 | 0.17 Other | | 0.03827 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6163.00 ave 6163 max 6163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541388.0 ave 541388 max 541388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541388 Ave neighs/atom = 135.34700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.995788315662, Press = 0.9800584827863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17454.241 -17454.241 -17627.224 -17627.224 334.64801 334.64801 44188.482 44188.482 201.55325 201.55325 24000 -17448.083 -17448.083 -17625.522 -17625.522 343.26855 343.26855 44189.59 44189.59 520.34723 520.34723 Loop time of 100.586 on 1 procs for 1000 steps with 4000 atoms Performance: 0.859 ns/day, 27.940 hours/ns, 9.942 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.27 | 100.27 | 100.27 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038631 | 0.038631 | 0.038631 | 0.0 | 0.04 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.25877 | 0.25877 | 0.25877 | 0.0 | 0.26 Other | | 0.01826 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6192.00 ave 6192 max 6192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541308.0 ave 541308 max 541308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541308 Ave neighs/atom = 135.32700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.945902086333, Press = -0.632907803470595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17448.083 -17448.083 -17625.522 -17625.522 343.26855 343.26855 44189.59 44189.59 520.34723 520.34723 25000 -17453.517 -17453.517 -17626.155 -17626.155 333.98031 333.98031 44233.502 44233.502 -1419.0693 -1419.0693 Loop time of 95.6938 on 1 procs for 1000 steps with 4000 atoms Performance: 0.903 ns/day, 26.582 hours/ns, 10.450 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.382 | 95.382 | 95.382 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079065 | 0.079065 | 0.079065 | 0.0 | 0.08 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.21432 | 0.21432 | 0.21432 | 0.0 | 0.22 Other | | 0.01854 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6188.00 ave 6188 max 6188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541306.0 ave 541306 max 541306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541306 Ave neighs/atom = 135.32650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.005724494442, Press = -1.14034872894161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17453.517 -17453.517 -17626.155 -17626.155 333.98031 333.98031 44233.502 44233.502 -1419.0693 -1419.0693 26000 -17453.105 -17453.105 -17624.706 -17624.706 331.97302 331.97302 44215.622 44215.622 -804.10744 -804.10744 Loop time of 98.2473 on 1 procs for 1000 steps with 4000 atoms Performance: 0.879 ns/day, 27.291 hours/ns, 10.178 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.939 | 97.939 | 97.939 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038621 | 0.038621 | 0.038621 | 0.0 | 0.04 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.25159 | 0.25159 | 0.25159 | 0.0 | 0.26 Other | | 0.0182 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6175.00 ave 6175 max 6175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541174.0 ave 541174 max 541174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541174 Ave neighs/atom = 135.29350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.019126656363, Press = 2.93677794327603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17453.105 -17453.105 -17624.706 -17624.706 331.97302 331.97302 44215.622 44215.622 -804.10744 -804.10744 27000 -17452.094 -17452.094 -17624.323 -17624.323 333.18775 333.18775 44136.601 44136.601 2672.3765 2672.3765 Loop time of 95.867 on 1 procs for 1000 steps with 4000 atoms Performance: 0.901 ns/day, 26.630 hours/ns, 10.431 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.528 | 95.528 | 95.528 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059176 | 0.059176 | 0.059176 | 0.0 | 0.06 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.24126 | 0.24126 | 0.24126 | 0.0 | 0.25 Other | | 0.03838 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6155.00 ave 6155 max 6155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541298.0 ave 541298 max 541298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541298 Ave neighs/atom = 135.32450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.953864334602, Press = 1.02520853244187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17452.094 -17452.094 -17624.323 -17624.323 333.18775 333.18775 44136.601 44136.601 2672.3765 2672.3765 28000 -17456.227 -17456.227 -17629.335 -17629.335 334.88825 334.88825 44200.52 44200.52 -488.0956 -488.0956 Loop time of 95.956 on 1 procs for 1000 steps with 4000 atoms Performance: 0.900 ns/day, 26.654 hours/ns, 10.421 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.677 | 95.677 | 95.677 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059107 | 0.059107 | 0.059107 | 0.0 | 0.06 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.20168 | 0.20168 | 0.20168 | 0.0 | 0.21 Other | | 0.01843 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6219.00 ave 6219 max 6219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541618.0 ave 541618 max 541618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541618 Ave neighs/atom = 135.40450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.952400482417, Press = -1.34710323515518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17456.227 -17456.227 -17629.335 -17629.335 334.88825 334.88825 44200.52 44200.52 -488.0956 -488.0956 29000 -17452.107 -17452.107 -17625.575 -17625.575 335.58559 335.58559 44217.957 44217.957 -838.37392 -838.37392 Loop time of 93.0158 on 1 procs for 1000 steps with 4000 atoms Performance: 0.929 ns/day, 25.838 hours/ns, 10.751 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.686 | 92.686 | 92.686 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079115 | 0.079115 | 0.079115 | 0.0 | 0.09 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.21226 | 0.21226 | 0.21226 | 0.0 | 0.23 Other | | 0.03842 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6200.00 ave 6200 max 6200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541248.0 ave 541248 max 541248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541248 Ave neighs/atom = 135.31200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.988585701487, Press = 0.473714135494004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17452.107 -17452.107 -17625.575 -17625.575 335.58559 335.58559 44217.957 44217.957 -838.37392 -838.37392 30000 -17457.202 -17457.202 -17628.052 -17628.052 330.52058 330.52058 44197.759 44197.759 -236.42398 -236.42398 Loop time of 89.7448 on 1 procs for 1000 steps with 4000 atoms Performance: 0.963 ns/day, 24.929 hours/ns, 11.143 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.527 | 89.527 | 89.527 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038646 | 0.038646 | 0.038646 | 0.0 | 0.04 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.16086 | 0.16086 | 0.16086 | 0.0 | 0.18 Other | | 0.01824 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6188.00 ave 6188 max 6188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541324.0 ave 541324 max 541324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541324 Ave neighs/atom = 135.33100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.013375369145, Press = 0.475118974196437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17457.202 -17457.202 -17628.052 -17628.052 330.52058 330.52058 44197.759 44197.759 -236.42398 -236.42398 31000 -17450.822 -17450.822 -17623.709 -17623.709 334.46095 334.46095 44191.888 44191.888 440.51525 440.51525 Loop time of 83.2713 on 1 procs for 1000 steps with 4000 atoms Performance: 1.038 ns/day, 23.131 hours/ns, 12.009 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.033 | 83.033 | 83.033 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038651 | 0.038651 | 0.038651 | 0.0 | 0.05 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.18093 | 0.18093 | 0.18093 | 0.0 | 0.22 Other | | 0.01832 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6175.00 ave 6175 max 6175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541320.0 ave 541320 max 541320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541320 Ave neighs/atom = 135.33000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.965792829359, Press = 0.323232732453463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17450.822 -17450.822 -17623.709 -17623.709 334.46095 334.46095 44191.888 44191.888 440.51525 440.51525 32000 -17454.375 -17454.375 -17626.327 -17626.327 332.65307 332.65307 44200.315 44200.315 -187.23918 -187.23918 Loop time of 81.0853 on 1 procs for 1000 steps with 4000 atoms Performance: 1.066 ns/day, 22.524 hours/ns, 12.333 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.868 | 80.868 | 80.868 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038517 | 0.038517 | 0.038517 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.1602 | 0.1602 | 0.1602 | 0.0 | 0.20 Other | | 0.01819 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6203.00 ave 6203 max 6203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541312.0 ave 541312 max 541312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541312 Ave neighs/atom = 135.32800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.973530175734, Press = -0.666292798123636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17454.375 -17454.375 -17626.327 -17626.327 332.65307 332.65307 44200.315 44200.315 -187.23918 -187.23918 33000 -17447.923 -17447.923 -17621.038 -17621.038 334.90333 334.90333 44228.176 44228.176 -733.75079 -733.75079 Loop time of 77.8652 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.629 hours/ns, 12.843 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.648 | 77.648 | 77.648 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038474 | 0.038474 | 0.038474 | 0.0 | 0.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.16036 | 0.16036 | 0.16036 | 0.0 | 0.21 Other | | 0.01827 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6167.00 ave 6167 max 6167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541228.0 ave 541228 max 541228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541228 Ave neighs/atom = 135.30700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.042547915076, Press = 0.492441912901246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17447.923 -17447.923 -17621.038 -17621.038 334.90333 334.90333 44228.176 44228.176 -733.75079 -733.75079 34000 -17455.92 -17455.92 -17626.679 -17626.679 330.34515 330.34515 44181.359 44181.359 540.65091 540.65091 Loop time of 77.4317 on 1 procs for 1000 steps with 4000 atoms Performance: 1.116 ns/day, 21.509 hours/ns, 12.915 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.218 | 77.218 | 77.218 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03804 | 0.03804 | 0.03804 | 0.0 | 0.05 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.15756 | 0.15756 | 0.15756 | 0.0 | 0.20 Other | | 0.01797 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6231.00 ave 6231 max 6231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541228.0 ave 541228 max 541228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541228 Ave neighs/atom = 135.30700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.095341897665, Press = 1.83923722342897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17455.92 -17455.92 -17626.679 -17626.679 330.34515 330.34515 44181.359 44181.359 540.65091 540.65091 35000 -17452.293 -17452.293 -17624.886 -17624.886 333.89232 333.89232 44133.035 44133.035 2552.3374 2552.3374 Loop time of 77.3581 on 1 procs for 1000 steps with 4000 atoms Performance: 1.117 ns/day, 21.488 hours/ns, 12.927 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.143 | 77.143 | 77.143 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038477 | 0.038477 | 0.038477 | 0.0 | 0.05 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.15893 | 0.15893 | 0.15893 | 0.0 | 0.21 Other | | 0.01811 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6177.00 ave 6177 max 6177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541352.0 ave 541352 max 541352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541352 Ave neighs/atom = 135.33800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.113248754409, Press = -1.37009181958699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17452.293 -17452.293 -17624.886 -17624.886 333.89232 333.89232 44133.035 44133.035 2552.3374 2552.3374 36000 -17457.356 -17457.356 -17626.108 -17626.108 326.46259 326.46259 44222.51 44222.51 -1171.9123 -1171.9123 Loop time of 77.0925 on 1 procs for 1000 steps with 4000 atoms Performance: 1.121 ns/day, 21.415 hours/ns, 12.971 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.877 | 76.877 | 76.877 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038481 | 0.038481 | 0.038481 | 0.0 | 0.05 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.15891 | 0.15891 | 0.15891 | 0.0 | 0.21 Other | | 0.0181 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6260.00 ave 6260 max 6260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541682.0 ave 541682 max 541682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541682 Ave neighs/atom = 135.42050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.114986586922, Press = -1.03418524403502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17457.356 -17457.356 -17626.108 -17626.108 326.46259 326.46259 44222.51 44222.51 -1171.9123 -1171.9123 37000 -17453.321 -17453.321 -17625.854 -17625.854 333.77576 333.77576 44209.868 44209.868 -512.66945 -512.66945 Loop time of 77.2979 on 1 procs for 1000 steps with 4000 atoms Performance: 1.118 ns/day, 21.472 hours/ns, 12.937 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.081 | 77.081 | 77.081 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040752 | 0.040752 | 0.040752 | 0.0 | 0.05 Output | 7.76e-05 | 7.76e-05 | 7.76e-05 | 0.0 | 0.00 Modify | 0.15812 | 0.15812 | 0.15812 | 0.0 | 0.20 Other | | 0.01795 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6173.00 ave 6173 max 6173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541234.0 ave 541234 max 541234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541234 Ave neighs/atom = 135.30850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.04224844017, Press = 0.648123821763942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17453.321 -17453.321 -17625.854 -17625.854 333.77576 333.77576 44209.868 44209.868 -512.66945 -512.66945 38000 -17456.043 -17456.043 -17628.28 -17628.28 333.20413 333.20413 44179.938 44179.938 448.62255 448.62255 Loop time of 77.6805 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.578 hours/ns, 12.873 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.466 | 77.466 | 77.466 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038249 | 0.038249 | 0.038249 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.15843 | 0.15843 | 0.15843 | 0.0 | 0.20 Other | | 0.01806 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6194.00 ave 6194 max 6194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541334.0 ave 541334 max 541334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541334 Ave neighs/atom = 135.33350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.042216720049, Press = 0.301555349814348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17456.043 -17456.043 -17628.28 -17628.28 333.20413 333.20413 44179.938 44179.938 448.62255 448.62255 39000 -17452.82 -17452.82 -17626.356 -17626.356 335.7179 335.7179 44195.368 44195.368 93.985934 93.985934 Loop time of 76.1109 on 1 procs for 1000 steps with 4000 atoms Performance: 1.135 ns/day, 21.142 hours/ns, 13.139 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.899 | 75.899 | 75.899 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03753 | 0.03753 | 0.03753 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.15687 | 0.15687 | 0.15687 | 0.0 | 0.21 Other | | 0.01769 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6172.00 ave 6172 max 6172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541328.0 ave 541328 max 541328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541328 Ave neighs/atom = 135.33200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.031029176466, Press = -0.733073923360621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17452.82 -17452.82 -17626.356 -17626.356 335.7179 335.7179 44195.368 44195.368 93.985934 93.985934 40000 -17453.31 -17453.31 -17627.338 -17627.338 336.66801 336.66801 44231.728 44231.728 -1614.278 -1614.278 Loop time of 76.4122 on 1 procs for 1000 steps with 4000 atoms Performance: 1.131 ns/day, 21.226 hours/ns, 13.087 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.2 | 76.2 | 76.2 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037756 | 0.037756 | 0.037756 | 0.0 | 0.05 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.15681 | 0.15681 | 0.15681 | 0.0 | 0.21 Other | | 0.01773 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6163.00 ave 6163 max 6163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541254.0 ave 541254 max 541254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541254 Ave neighs/atom = 135.31350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 44197.6304475959 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0