# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.876956328749657*${_u_distance} variable latticeconst_converted equal 2.876956328749657*1 lattice bcc ${latticeconst_converted} lattice bcc 2.87695632874966 Lattice spacing in x,y,z = 2.87696 2.87696 2.87696 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.7696 28.7696 28.7696) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000313044 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cr__MO_245813471114_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Cr mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23812.2157317428 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23812.2157317428/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23812.2157317428/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23812.2157317428/(1*1*${_u_distance}) variable V0_metal equal 23812.2157317428/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23812.2157317428*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23812.2157317428 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.58871 ghost atom cutoff = 9.58871 binsize = 4.79435, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.58871 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.805 | 5.805 | 5.805 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7605.7013 -7605.7013 -7676.2809 -7676.2809 273.15 273.15 23812.216 23812.216 3165.902 3165.902 1000 -7535.8037 -7535.8037 -7602.7216 -7602.7216 258.9792 258.9792 23989.147 23989.147 2284.8777 2284.8777 Loop time of 12.3536 on 1 procs for 1000 steps with 2000 atoms Performance: 6.994 ns/day, 3.432 hours/ns, 80.948 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.219 | 12.219 | 12.219 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04132 | 0.04132 | 0.04132 | 0.0 | 0.33 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.080596 | 0.080596 | 0.080596 | 0.0 | 0.65 Other | | 0.01296 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 660000 ave 660000 max 660000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660000 Ave neighs/atom = 330 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7535.8037 -7535.8037 -7602.7216 -7602.7216 258.9792 258.9792 23989.147 23989.147 2284.8777 2284.8777 2000 -7532.4267 -7532.4267 -7603.8394 -7603.8394 276.37452 276.37452 24027.113 24027.113 -1079.0121 -1079.0121 Loop time of 12.6322 on 1 procs for 1000 steps with 2000 atoms Performance: 6.840 ns/day, 3.509 hours/ns, 79.163 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.436 | 12.436 | 12.436 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081493 | 0.081493 | 0.081493 | 0.0 | 0.65 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.10131 | 0.10131 | 0.10131 | 0.0 | 0.80 Other | | 0.0133 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632100 ave 632100 max 632100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632100 Ave neighs/atom = 316.05 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7532.4267 -7532.4267 -7603.8394 -7603.8394 276.37452 276.37452 24027.113 24027.113 -1079.0121 -1079.0121 3000 -7536.8717 -7536.8717 -7604.5872 -7604.5872 262.06617 262.06617 24029.991 24029.991 -1380.9119 -1380.9119 Loop time of 12.8254 on 1 procs for 1000 steps with 2000 atoms Performance: 6.737 ns/day, 3.563 hours/ns, 77.970 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.688 | 12.688 | 12.688 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041764 | 0.041764 | 0.041764 | 0.0 | 0.33 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.082156 | 0.082156 | 0.082156 | 0.0 | 0.64 Other | | 0.01329 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633764 ave 633764 max 633764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633764 Ave neighs/atom = 316.882 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7536.8717 -7536.8717 -7604.5872 -7604.5872 262.06617 262.06617 24029.991 24029.991 -1380.9119 -1380.9119 4000 -7532.4263 -7532.4263 -7603.4718 -7603.4718 274.95376 274.95376 24003.851 24003.851 887.96345 887.96345 Loop time of 14.3612 on 1 procs for 1000 steps with 2000 atoms Performance: 6.016 ns/day, 3.989 hours/ns, 69.632 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.199 | 14.199 | 14.199 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043763 | 0.043763 | 0.043763 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.10417 | 0.10417 | 0.10417 | 0.0 | 0.73 Other | | 0.01389 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632416 ave 632416 max 632416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632416 Ave neighs/atom = 316.208 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7532.4263 -7532.4263 -7603.4718 -7603.4718 274.95376 274.95376 24003.851 24003.851 887.96345 887.96345 5000 -7536.1771 -7536.1771 -7605.1025 -7605.1025 266.74844 266.74844 23980.02 23980.02 2501.2628 2501.2628 Loop time of 12.92 on 1 procs for 1000 steps with 2000 atoms Performance: 6.687 ns/day, 3.589 hours/ns, 77.400 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.779 | 12.779 | 12.779 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042259 | 0.042259 | 0.042259 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.08539 | 0.08539 | 0.08539 | 0.0 | 0.66 Other | | 0.01373 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633996 ave 633996 max 633996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633996 Ave neighs/atom = 316.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 269.397799286104, Press = -578.035159311807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7536.1771 -7536.1771 -7605.1025 -7605.1025 266.74844 266.74844 23980.02 23980.02 2501.2628 2501.2628 6000 -7534.9192 -7534.9192 -7605.8231 -7605.8231 274.40534 274.40534 24015.142 24015.142 -264.3419 -264.3419 Loop time of 12.6909 on 1 procs for 1000 steps with 2000 atoms Performance: 6.808 ns/day, 3.525 hours/ns, 78.797 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.498 | 12.498 | 12.498 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042136 | 0.042136 | 0.042136 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13695 | 0.13695 | 0.13695 | 0.0 | 1.08 Other | | 0.01352 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634326 ave 634326 max 634326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634326 Ave neighs/atom = 317.163 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.604367415451, Press = -114.484867901067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7534.9192 -7534.9192 -7605.8231 -7605.8231 274.40534 274.40534 24015.142 24015.142 -264.3419 -264.3419 7000 -7531.7338 -7531.7338 -7604.1457 -7604.1457 280.24181 280.24181 24049.025 24049.025 -2804.9504 -2804.9504 Loop time of 13.9318 on 1 procs for 1000 steps with 2000 atoms Performance: 6.202 ns/day, 3.870 hours/ns, 71.778 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.789 | 13.789 | 13.789 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042328 | 0.042328 | 0.042328 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.08726 | 0.08726 | 0.08726 | 0.0 | 0.63 Other | | 0.01353 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632622 ave 632622 max 632622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632622 Ave neighs/atom = 316.311 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.788479103382, Press = -40.7144397761637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7531.7338 -7531.7338 -7604.1457 -7604.1457 280.24181 280.24181 24049.025 24049.025 -2804.9504 -2804.9504 8000 -7533.4984 -7533.4984 -7602.9878 -7602.9878 268.9313 268.9313 24019.745 24019.745 -211.3384 -211.3384 Loop time of 13.6397 on 1 procs for 1000 steps with 2000 atoms Performance: 6.334 ns/day, 3.789 hours/ns, 73.315 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.467 | 13.467 | 13.467 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041986 | 0.041986 | 0.041986 | 0.0 | 0.31 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.11774 | 0.11774 | 0.11774 | 0.0 | 0.86 Other | | 0.01336 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632834 ave 632834 max 632834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632834 Ave neighs/atom = 316.417 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.807990481752, Press = -10.7045481107129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7533.4984 -7533.4984 -7602.9878 -7602.9878 268.9313 268.9313 24019.745 24019.745 -211.3384 -211.3384 9000 -7539.0319 -7539.0319 -7605.4672 -7605.4672 257.11127 257.11127 23990.593 23990.593 1530.1462 1530.1462 Loop time of 13.6012 on 1 procs for 1000 steps with 2000 atoms Performance: 6.352 ns/day, 3.778 hours/ns, 73.523 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.461 | 13.461 | 13.461 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041563 | 0.041563 | 0.041563 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085499 | 0.085499 | 0.085499 | 0.0 | 0.63 Other | | 0.01332 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631974 ave 631974 max 631974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631974 Ave neighs/atom = 315.987 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.311735443441, Press = -10.855317231928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7539.0319 -7539.0319 -7605.4672 -7605.4672 257.11127 257.11127 23990.593 23990.593 1530.1462 1530.1462 10000 -7533.3363 -7533.3363 -7605.5999 -7605.5999 279.66756 279.66756 23997.322 23997.322 971.1928 971.1928 Loop time of 13.6329 on 1 procs for 1000 steps with 2000 atoms Performance: 6.338 ns/day, 3.787 hours/ns, 73.352 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.492 | 13.492 | 13.492 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041843 | 0.041843 | 0.041843 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.085877 | 0.085877 | 0.085877 | 0.0 | 0.63 Other | | 0.01336 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633346 ave 633346 max 633346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633346 Ave neighs/atom = 316.673 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.088829350295, Press = -14.3453079881226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7533.3363 -7533.3363 -7605.5999 -7605.5999 279.66756 279.66756 23997.322 23997.322 971.1928 971.1928 11000 -7538.1292 -7538.1292 -7606.4019 -7606.4019 264.22235 264.22235 24002.706 24002.706 496.77339 496.77339 Loop time of 14.6694 on 1 procs for 1000 steps with 2000 atoms Performance: 5.890 ns/day, 4.075 hours/ns, 68.169 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.457 | 14.457 | 14.457 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04221 | 0.04221 | 0.04221 | 0.0 | 0.29 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15643 | 0.15643 | 0.15643 | 0.0 | 1.07 Other | | 0.01343 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634960 ave 634960 max 634960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634960 Ave neighs/atom = 317.48 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.730951441391, Press = -22.6190948231113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7538.1292 -7538.1292 -7606.4019 -7606.4019 264.22235 264.22235 24002.706 24002.706 496.77339 496.77339 12000 -7533.9417 -7533.9417 -7603.0735 -7603.0735 267.54713 267.54713 24058.373 24058.373 -3512.5025 -3512.5025 Loop time of 12.9037 on 1 procs for 1000 steps with 2000 atoms Performance: 6.696 ns/day, 3.584 hours/ns, 77.497 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.763 | 12.763 | 12.763 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042119 | 0.042119 | 0.042119 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.085275 | 0.085275 | 0.085275 | 0.0 | 0.66 Other | | 0.01353 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632728 ave 632728 max 632728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632728 Ave neighs/atom = 316.364 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.761314852577, Press = -15.705679375693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7533.9417 -7533.9417 -7603.0735 -7603.0735 267.54713 267.54713 24058.373 24058.373 -3512.5025 -3512.5025 13000 -7533.0303 -7533.0303 -7604.1828 -7604.1828 275.36727 275.36727 24031.23 24031.23 -1487.7327 -1487.7327 Loop time of 12.5879 on 1 procs for 1000 steps with 2000 atoms Performance: 6.864 ns/day, 3.497 hours/ns, 79.442 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.408 | 12.408 | 12.408 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041656 | 0.041656 | 0.041656 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10531 | 0.10531 | 0.10531 | 0.0 | 0.84 Other | | 0.03328 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632620 ave 632620 max 632620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632620 Ave neighs/atom = 316.31 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.947989177933, Press = -1.26745641339554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7533.0303 -7533.0303 -7604.1828 -7604.1828 275.36727 275.36727 24031.23 24031.23 -1487.7327 -1487.7327 14000 -7535.7296 -7535.7296 -7604.7459 -7604.7459 267.10025 267.10025 23997.726 23997.726 1031.3506 1031.3506 Loop time of 14.6791 on 1 procs for 1000 steps with 2000 atoms Performance: 5.886 ns/day, 4.078 hours/ns, 68.124 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.498 | 14.498 | 14.498 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062041 | 0.062041 | 0.062041 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10557 | 0.10557 | 0.10557 | 0.0 | 0.72 Other | | 0.01341 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633010 ave 633010 max 633010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633010 Ave neighs/atom = 316.505 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.218693194176, Press = -3.50255931116012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7535.7296 -7535.7296 -7604.7459 -7604.7459 267.10025 267.10025 23997.726 23997.726 1031.3506 1031.3506 15000 -7531.8028 -7531.8028 -7602.5708 -7602.5708 273.87955 273.87955 23992.673 23992.673 1916.5821 1916.5821 Loop time of 12.9384 on 1 procs for 1000 steps with 2000 atoms Performance: 6.678 ns/day, 3.594 hours/ns, 77.289 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.798 | 12.798 | 12.798 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041677 | 0.041677 | 0.041677 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.085686 | 0.085686 | 0.085686 | 0.0 | 0.66 Other | | 0.01336 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634324 ave 634324 max 634324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634324 Ave neighs/atom = 317.162 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.289135267672, Press = -6.55914081716858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7531.8028 -7531.8028 -7602.5708 -7602.5708 273.87955 273.87955 23992.673 23992.673 1916.5821 1916.5821 16000 -7534.7333 -7534.7333 -7605.4662 -7605.4662 273.7437 273.7437 24020.444 24020.444 -735.13292 -735.13292 Loop time of 13.0284 on 1 procs for 1000 steps with 2000 atoms Performance: 6.632 ns/day, 3.619 hours/ns, 76.756 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.888 | 12.888 | 12.888 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041677 | 0.041677 | 0.041677 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.085495 | 0.085495 | 0.085495 | 0.0 | 0.66 Other | | 0.01347 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633910 ave 633910 max 633910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633910 Ave neighs/atom = 316.955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.42759854371, Press = -12.7845909775112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7534.7333 -7534.7333 -7605.4662 -7605.4662 273.7437 273.7437 24020.444 24020.444 -735.13292 -735.13292 17000 -7534.4489 -7534.4489 -7603.2398 -7603.2398 266.22804 266.22804 24057.178 24057.178 -3367.308 -3367.308 Loop time of 13.6115 on 1 procs for 1000 steps with 2000 atoms Performance: 6.348 ns/day, 3.781 hours/ns, 73.467 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.409 | 13.409 | 13.409 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042368 | 0.042368 | 0.042368 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14644 | 0.14644 | 0.14644 | 0.0 | 1.08 Other | | 0.01371 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633068 ave 633068 max 633068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633068 Ave neighs/atom = 316.534 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.599469159263, Press = -6.46673950684889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7534.4489 -7534.4489 -7603.2398 -7603.2398 266.22804 266.22804 24057.178 24057.178 -3367.308 -3367.308 18000 -7531.6075 -7531.6075 -7603.6033 -7603.6033 278.63124 278.63124 24030.897 24030.897 -1396.5066 -1396.5066 Loop time of 12.7721 on 1 procs for 1000 steps with 2000 atoms Performance: 6.765 ns/day, 3.548 hours/ns, 78.296 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.631 | 12.631 | 12.631 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041449 | 0.041449 | 0.041449 | 0.0 | 0.32 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.085791 | 0.085791 | 0.085791 | 0.0 | 0.67 Other | | 0.01349 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631454 ave 631454 max 631454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631454 Ave neighs/atom = 315.727 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.636608368337, Press = -0.706760271608116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7531.6075 -7531.6075 -7603.6033 -7603.6033 278.63124 278.63124 24030.897 24030.897 -1396.5066 -1396.5066 19000 -7536.0225 -7536.0225 -7606.0666 -7606.0666 271.07797 271.07797 23989.744 23989.744 1530.7458 1530.7458 Loop time of 13.891 on 1 procs for 1000 steps with 2000 atoms Performance: 6.220 ns/day, 3.859 hours/ns, 71.989 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.689 | 13.689 | 13.689 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041652 | 0.041652 | 0.041652 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14647 | 0.14647 | 0.14647 | 0.0 | 1.05 Other | | 0.0142 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633410 ave 633410 max 633410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633410 Ave neighs/atom = 316.705 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.557954701689, Press = -0.728610337819528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7536.0225 -7536.0225 -7606.0666 -7606.0666 271.07797 271.07797 23989.744 23989.744 1530.7458 1530.7458 20000 -7535.346 -7535.346 -7604.2125 -7604.2125 266.5205 266.5205 23988.48 23988.48 1901.4339 1901.4339 Loop time of 13.1108 on 1 procs for 1000 steps with 2000 atoms Performance: 6.590 ns/day, 3.642 hours/ns, 76.273 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.97 | 12.97 | 12.97 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041759 | 0.041759 | 0.041759 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.085793 | 0.085793 | 0.085793 | 0.0 | 0.65 Other | | 0.01331 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633842 ave 633842 max 633842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633842 Ave neighs/atom = 316.921 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.466852470623, Press = -4.08597947569547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7535.346 -7535.346 -7604.2125 -7604.2125 266.5205 266.5205 23988.48 23988.48 1901.4339 1901.4339 21000 -7532.5365 -7532.5365 -7605.5867 -7605.5867 282.71178 282.71178 24015.605 24015.605 -417.53354 -417.53354 Loop time of 14.0818 on 1 procs for 1000 steps with 2000 atoms Performance: 6.136 ns/day, 3.912 hours/ns, 71.013 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.921 | 13.921 | 13.921 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04167 | 0.04167 | 0.04167 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10538 | 0.10538 | 0.10538 | 0.0 | 0.75 Other | | 0.01338 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634170 ave 634170 max 634170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634170 Ave neighs/atom = 317.085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.3373050576, Press = -4.40728919980132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7532.5365 -7532.5365 -7605.5867 -7605.5867 282.71178 282.71178 24015.605 24015.605 -417.53354 -417.53354 22000 -7533.5147 -7533.5147 -7604.6981 -7604.6981 275.48744 275.48744 24011.635 24011.635 -125.20244 -125.20244 Loop time of 14.5314 on 1 procs for 1000 steps with 2000 atoms Performance: 5.946 ns/day, 4.036 hours/ns, 68.817 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.369 | 14.369 | 14.369 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041694 | 0.041694 | 0.041694 | 0.0 | 0.29 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.10695 | 0.10695 | 0.10695 | 0.0 | 0.74 Other | | 0.01346 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634088 ave 634088 max 634088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634088 Ave neighs/atom = 317.044 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.305253887875, Press = -3.11294471151912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7533.5147 -7533.5147 -7604.6981 -7604.6981 275.48744 275.48744 24011.635 24011.635 -125.20244 -125.20244 23000 -7534.4561 -7534.4561 -7605.721 -7605.721 275.80249 275.80249 24015.077 24015.077 -389.17352 -389.17352 Loop time of 13.4984 on 1 procs for 1000 steps with 2000 atoms Performance: 6.401 ns/day, 3.750 hours/ns, 74.083 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.337 | 13.337 | 13.337 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041715 | 0.041715 | 0.041715 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10594 | 0.10594 | 0.10594 | 0.0 | 0.78 Other | | 0.01387 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634532 ave 634532 max 634532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634532 Ave neighs/atom = 317.266 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.473767236338, Press = -2.8753273231547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7534.4561 -7534.4561 -7605.721 -7605.721 275.80249 275.80249 24015.077 24015.077 -389.17352 -389.17352 24000 -7531.7267 -7531.7267 -7604.7961 -7604.7961 282.78616 282.78616 23998.194 23998.194 1058.6836 1058.6836 Loop time of 14.5304 on 1 procs for 1000 steps with 2000 atoms Performance: 5.946 ns/day, 4.036 hours/ns, 68.821 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.329 | 14.329 | 14.329 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061936 | 0.061936 | 0.061936 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10579 | 0.10579 | 0.10579 | 0.0 | 0.73 Other | | 0.03354 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633094 ave 633094 max 633094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633094 Ave neighs/atom = 316.547 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.49708021442, Press = -1.32402884545222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7531.7267 -7531.7267 -7604.7961 -7604.7961 282.78616 282.78616 23998.194 23998.194 1058.6836 1058.6836 25000 -7536.5652 -7536.5652 -7606.2893 -7606.2893 269.83966 269.83966 23979.105 23979.105 2270.2674 2270.2674 Loop time of 13.8972 on 1 procs for 1000 steps with 2000 atoms Performance: 6.217 ns/day, 3.860 hours/ns, 71.957 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.716 | 13.716 | 13.716 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042001 | 0.042001 | 0.042001 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10583 | 0.10583 | 0.10583 | 0.0 | 0.76 Other | | 0.03354 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634906 ave 634906 max 634906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634906 Ave neighs/atom = 317.453 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.537013928812, Press = -5.04734235385581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7536.5652 -7536.5652 -7606.2893 -7606.2893 269.83966 269.83966 23979.105 23979.105 2270.2674 2270.2674 26000 -7532.4991 -7532.4991 -7603.3908 -7603.3908 274.35824 274.35824 24024.769 24024.769 -1040.4867 -1040.4867 Loop time of 14.8622 on 1 procs for 1000 steps with 2000 atoms Performance: 5.813 ns/day, 4.128 hours/ns, 67.285 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.681 | 14.681 | 14.681 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041658 | 0.041658 | 0.041658 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12606 | 0.12606 | 0.12606 | 0.0 | 0.85 Other | | 0.01335 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634696 ave 634696 max 634696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634696 Ave neighs/atom = 317.348 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.539072607841, Press = -5.59845301651236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7532.4991 -7532.4991 -7603.3908 -7603.3908 274.35824 274.35824 24024.769 24024.769 -1040.4867 -1040.4867 27000 -7534.9315 -7534.9315 -7606.1439 -7606.1439 275.59928 275.59928 24043.436 24043.436 -2753.1279 -2753.1279 Loop time of 12.3171 on 1 procs for 1000 steps with 2000 atoms Performance: 7.015 ns/day, 3.421 hours/ns, 81.188 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.156 | 12.156 | 12.156 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041903 | 0.041903 | 0.041903 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10569 | 0.10569 | 0.10569 | 0.0 | 0.86 Other | | 0.01358 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634812 ave 634812 max 634812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634812 Ave neighs/atom = 317.406 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.502832412693, Press = -2.92275258049671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7534.9315 -7534.9315 -7606.1439 -7606.1439 275.59928 275.59928 24043.436 24043.436 -2753.1279 -2753.1279 28000 -7532.7932 -7532.7932 -7603.7305 -7603.7305 274.53453 274.53453 24010.879 24010.879 89.575375 89.575375 Loop time of 12.7076 on 1 procs for 1000 steps with 2000 atoms Performance: 6.799 ns/day, 3.530 hours/ns, 78.693 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.521 | 12.521 | 12.521 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062147 | 0.062147 | 0.062147 | 0.0 | 0.49 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.10603 | 0.10603 | 0.10603 | 0.0 | 0.83 Other | | 0.01824 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632568 ave 632568 max 632568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632568 Ave neighs/atom = 316.284 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.490672672917, Press = -1.48131183493174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7532.7932 -7532.7932 -7603.7305 -7603.7305 274.53453 274.53453 24010.879 24010.879 89.575375 89.575375 29000 -7535.6651 -7535.6651 -7606.4739 -7606.4739 274.03761 274.03761 24004.953 24004.953 190.82721 190.82721 Loop time of 13.0803 on 1 procs for 1000 steps with 2000 atoms Performance: 6.605 ns/day, 3.633 hours/ns, 76.451 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.884 | 12.884 | 12.884 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075701 | 0.075701 | 0.075701 | 0.0 | 0.58 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10739 | 0.10739 | 0.10739 | 0.0 | 0.82 Other | | 0.01343 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634668 ave 634668 max 634668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634668 Ave neighs/atom = 317.334 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.372647537971, Press = -2.29878205834915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7535.6651 -7535.6651 -7606.4739 -7606.4739 274.03761 274.03761 24004.953 24004.953 190.82721 190.82721 30000 -7535.6054 -7535.6054 -7603.7537 -7603.7537 263.74108 263.74108 24010.841 24010.841 94.346294 94.346294 Loop time of 11.847 on 1 procs for 1000 steps with 2000 atoms Performance: 7.293 ns/day, 3.291 hours/ns, 84.410 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.665 | 11.665 | 11.665 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041987 | 0.041987 | 0.041987 | 0.0 | 0.35 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.12617 | 0.12617 | 0.12617 | 0.0 | 1.07 Other | | 0.01348 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634556 ave 634556 max 634556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634556 Ave neighs/atom = 317.278 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.330572886945, Press = -2.89382821073131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7535.6054 -7535.6054 -7603.7537 -7603.7537 263.74108 263.74108 24010.841 24010.841 94.346294 94.346294 31000 -7533.828 -7533.828 -7605.5906 -7605.5906 277.72862 277.72862 24020.345 24020.345 -875.10211 -875.10211 Loop time of 11.5557 on 1 procs for 1000 steps with 2000 atoms Performance: 7.477 ns/day, 3.210 hours/ns, 86.538 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.414 | 11.414 | 11.414 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042196 | 0.042196 | 0.042196 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.086295 | 0.086295 | 0.086295 | 0.0 | 0.75 Other | | 0.0136 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633782 ave 633782 max 633782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633782 Ave neighs/atom = 316.891 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.277125703778, Press = -3.3374970200538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7533.828 -7533.828 -7605.5906 -7605.5906 277.72862 277.72862 24020.345 24020.345 -875.10211 -875.10211 32000 -7537.3691 -7537.3691 -7606.3734 -7606.3734 267.05378 267.05378 24050.64 24050.64 -3348.0517 -3348.0517 Loop time of 12.6259 on 1 procs for 1000 steps with 2000 atoms Performance: 6.843 ns/day, 3.507 hours/ns, 79.202 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.483 | 12.483 | 12.483 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042123 | 0.042123 | 0.042123 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.086631 | 0.086631 | 0.086631 | 0.0 | 0.69 Other | | 0.01395 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634280 ave 634280 max 634280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634280 Ave neighs/atom = 317.14 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.188579603587, Press = -1.3643977565345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7537.3691 -7537.3691 -7606.3734 -7606.3734 267.05378 267.05378 24050.64 24050.64 -3348.0517 -3348.0517 33000 -7535.8469 -7535.8469 -7605.9785 -7605.9785 271.41647 271.41647 24003.596 24003.596 399.85126 399.85126 Loop time of 13.5613 on 1 procs for 1000 steps with 2000 atoms Performance: 6.371 ns/day, 3.767 hours/ns, 73.739 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.379 | 13.379 | 13.379 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082021 | 0.082021 | 0.082021 | 0.0 | 0.60 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.08644 | 0.08644 | 0.08644 | 0.0 | 0.64 Other | | 0.01368 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632416 ave 632416 max 632416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632416 Ave neighs/atom = 316.208 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.173683976662, Press = 1.39910263062003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7535.8469 -7535.8469 -7605.9785 -7605.9785 271.41647 271.41647 24003.596 24003.596 399.85126 399.85126 34000 -7531.9122 -7531.9122 -7605.0973 -7605.0973 283.23373 283.23373 23983.863 23983.863 2151.3265 2151.3265 Loop time of 12.3911 on 1 procs for 1000 steps with 2000 atoms Performance: 6.973 ns/day, 3.442 hours/ns, 80.703 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.251 | 12.251 | 12.251 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041899 | 0.041899 | 0.041899 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.085435 | 0.085435 | 0.085435 | 0.0 | 0.69 Other | | 0.01325 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634324 ave 634324 max 634324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634324 Ave neighs/atom = 317.162 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.194945934545, Press = -1.61666372310038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7531.9122 -7531.9122 -7605.0973 -7605.0973 283.23373 283.23373 23983.863 23983.863 2151.3265 2151.3265 35000 -7535.0746 -7535.0746 -7604.169 -7604.169 267.40237 267.40237 24006.258 24006.258 373.69519 373.69519 Loop time of 12.0564 on 1 procs for 1000 steps with 2000 atoms Performance: 7.166 ns/day, 3.349 hours/ns, 82.943 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.892 | 11.892 | 11.892 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064867 | 0.064867 | 0.064867 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.086193 | 0.086193 | 0.086193 | 0.0 | 0.71 Other | | 0.01332 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635340 ave 635340 max 635340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635340 Ave neighs/atom = 317.67 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.214476477973, Press = -2.94776919393971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7535.0746 -7535.0746 -7604.169 -7604.169 267.40237 267.40237 24006.258 24006.258 373.69519 373.69519 36000 -7533.2212 -7533.2212 -7603.5569 -7603.5569 272.20662 272.20662 24024.516 24024.516 -834.57845 -834.57845 Loop time of 11.8716 on 1 procs for 1000 steps with 2000 atoms Performance: 7.278 ns/day, 3.298 hours/ns, 84.234 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.729 | 11.729 | 11.729 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042137 | 0.042137 | 0.042137 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.086317 | 0.086317 | 0.086317 | 0.0 | 0.73 Other | | 0.01436 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634412 ave 634412 max 634412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634412 Ave neighs/atom = 317.206 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.201439157524, Press = -2.28649718199622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7533.2212 -7533.2212 -7603.5569 -7603.5569 272.20662 272.20662 24024.516 24024.516 -834.57845 -834.57845 37000 -7535.1738 -7535.1738 -7604.2451 -7604.2451 267.3132 267.3132 24031.556 24031.556 -1741.0733 -1741.0733 Loop time of 12.2903 on 1 procs for 1000 steps with 2000 atoms Performance: 7.030 ns/day, 3.414 hours/ns, 81.365 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.109 | 12.109 | 12.109 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0417 | 0.0417 | 0.0417 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10573 | 0.10573 | 0.10573 | 0.0 | 0.86 Other | | 0.03341 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632990 ave 632990 max 632990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632990 Ave neighs/atom = 316.495 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.136371595513, Press = -1.40013100336007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7535.1738 -7535.1738 -7604.2451 -7604.2451 267.3132 267.3132 24031.556 24031.556 -1741.0733 -1741.0733 38000 -7537.1125 -7537.1125 -7606.4117 -7606.4117 268.19497 268.19497 23991.602 23991.602 1147.8821 1147.8821 Loop time of 11.6308 on 1 procs for 1000 steps with 2000 atoms Performance: 7.429 ns/day, 3.231 hours/ns, 85.979 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.489 | 11.489 | 11.489 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04211 | 0.04211 | 0.04211 | 0.0 | 0.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.085944 | 0.085944 | 0.085944 | 0.0 | 0.74 Other | | 0.01354 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634168 ave 634168 max 634168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634168 Ave neighs/atom = 317.084 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.136925828443, Press = 1.10149435183247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7537.1125 -7537.1125 -7606.4117 -7606.4117 268.19497 268.19497 23991.602 23991.602 1147.8821 1147.8821 39000 -7532.9943 -7532.9943 -7605.1874 -7605.1874 279.39486 279.39486 23976.055 23976.055 2783.9603 2783.9603 Loop time of 12.1021 on 1 procs for 1000 steps with 2000 atoms Performance: 7.139 ns/day, 3.362 hours/ns, 82.630 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.96 | 11.96 | 11.96 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042367 | 0.042367 | 0.042367 | 0.0 | 0.35 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.086681 | 0.086681 | 0.086681 | 0.0 | 0.72 Other | | 0.0135 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635230 ave 635230 max 635230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635230 Ave neighs/atom = 317.615 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.123314596418, Press = -1.43074282180151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7532.9943 -7532.9943 -7605.1874 -7605.1874 279.39486 279.39486 23976.055 23976.055 2783.9603 2783.9603 40000 -7536.8093 -7536.8093 -7606.1723 -7606.1723 268.44192 268.44192 23996.857 23996.857 688.78779 688.78779 Loop time of 12.9498 on 1 procs for 1000 steps with 2000 atoms Performance: 6.672 ns/day, 3.597 hours/ns, 77.222 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.787 | 12.787 | 12.787 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042107 | 0.042107 | 0.042107 | 0.0 | 0.33 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.086224 | 0.086224 | 0.086224 | 0.0 | 0.67 Other | | 0.03411 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635294 ave 635294 max 635294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635294 Ave neighs/atom = 317.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.097495056032, Press = -2.57413107152344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7536.8093 -7536.8093 -7606.1723 -7606.1723 268.44192 268.44192 23996.857 23996.857 688.78779 688.78779 41000 -7535.4006 -7535.4006 -7606.3654 -7606.3654 274.64116 274.64116 24029.793 24029.793 -1739.0324 -1739.0324 Loop time of 12.0135 on 1 procs for 1000 steps with 2000 atoms Performance: 7.192 ns/day, 3.337 hours/ns, 83.240 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.873 | 11.873 | 11.873 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041425 | 0.041425 | 0.041425 | 0.0 | 0.34 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.085696 | 0.085696 | 0.085696 | 0.0 | 0.71 Other | | 0.01338 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635686 ave 635686 max 635686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635686 Ave neighs/atom = 317.843 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.132652773869, Press = -1.96540698460204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7535.4006 -7535.4006 -7606.3654 -7606.3654 274.64116 274.64116 24029.793 24029.793 -1739.0324 -1739.0324 42000 -7533.242 -7533.242 -7605.6662 -7605.6662 280.28893 280.28893 24014.319 24014.319 -443.28546 -443.28546 Loop time of 13.467 on 1 procs for 1000 steps with 2000 atoms Performance: 6.416 ns/day, 3.741 hours/ns, 74.256 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.325 | 13.325 | 13.325 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041962 | 0.041962 | 0.041962 | 0.0 | 0.31 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.086298 | 0.086298 | 0.086298 | 0.0 | 0.64 Other | | 0.01357 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633922 ave 633922 max 633922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633922 Ave neighs/atom = 316.961 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.17406977366, Press = -1.05213881394075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7533.242 -7533.242 -7605.6662 -7605.6662 280.28893 280.28893 24014.319 24014.319 -443.28546 -443.28546 43000 -7533.0565 -7533.0565 -7603.8332 -7603.8332 273.91301 273.91301 24008.258 24008.258 351.71363 351.71363 Loop time of 11.7906 on 1 procs for 1000 steps with 2000 atoms Performance: 7.328 ns/day, 3.275 hours/ns, 84.813 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.649 | 11.649 | 11.649 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042024 | 0.042024 | 0.042024 | 0.0 | 0.36 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.086009 | 0.086009 | 0.086009 | 0.0 | 0.73 Other | | 0.01341 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634528 ave 634528 max 634528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634528 Ave neighs/atom = 317.264 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.170467827852, Press = -1.36645265244214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7533.0565 -7533.0565 -7603.8332 -7603.8332 273.91301 273.91301 24008.258 24008.258 351.71363 351.71363 44000 -7534.0974 -7534.0974 -7604.0177 -7604.0177 270.59876 270.59876 24002.259 24002.259 769.05422 769.05422 Loop time of 11.3719 on 1 procs for 1000 steps with 2000 atoms Performance: 7.598 ns/day, 3.159 hours/ns, 87.936 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.23 | 11.23 | 11.23 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042497 | 0.042497 | 0.042497 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.086207 | 0.086207 | 0.086207 | 0.0 | 0.76 Other | | 0.0136 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634522 ave 634522 max 634522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634522 Ave neighs/atom = 317.261 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.141690490969, Press = -1.39247518710866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7534.0974 -7534.0974 -7604.0177 -7604.0177 270.59876 270.59876 24002.259 24002.259 769.05422 769.05422 45000 -7534.268 -7534.268 -7602.9899 -7602.9899 265.96061 265.96061 24000.81 24000.81 955.94198 955.94198 Loop time of 11.4719 on 1 procs for 1000 steps with 2000 atoms Performance: 7.531 ns/day, 3.187 hours/ns, 87.170 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.328 | 11.328 | 11.328 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042864 | 0.042864 | 0.042864 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.087298 | 0.087298 | 0.087298 | 0.0 | 0.76 Other | | 0.01378 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634542 ave 634542 max 634542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634542 Ave neighs/atom = 317.271 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.191717446682, Press = -1.99211143259896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7534.268 -7534.268 -7602.9899 -7602.9899 265.96061 265.96061 24000.81 24000.81 955.94198 955.94198 46000 -7536.946 -7536.946 -7605.4249 -7605.4249 265.02017 265.02017 24020.849 24020.849 -988.11312 -988.11312 Loop time of 11.4214 on 1 procs for 1000 steps with 2000 atoms Performance: 7.565 ns/day, 3.173 hours/ns, 87.555 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.278 | 11.278 | 11.278 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043226 | 0.043226 | 0.043226 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.086469 | 0.086469 | 0.086469 | 0.0 | 0.76 Other | | 0.01368 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635242 ave 635242 max 635242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635242 Ave neighs/atom = 317.621 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.133953667521, Press = -2.37586917733615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7536.946 -7536.946 -7605.4249 -7605.4249 265.02017 265.02017 24020.849 24020.849 -988.11312 -988.11312 47000 -7535.5132 -7535.5132 -7605.9921 -7605.9921 272.76045 272.76045 24035.944 24035.944 -2422.4877 -2422.4877 Loop time of 11.4572 on 1 procs for 1000 steps with 2000 atoms Performance: 7.541 ns/day, 3.183 hours/ns, 87.281 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.314 | 11.314 | 11.314 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042197 | 0.042197 | 0.042197 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.086842 | 0.086842 | 0.086842 | 0.0 | 0.76 Other | | 0.0137 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633974 ave 633974 max 633974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633974 Ave neighs/atom = 316.987 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.114635120442, Press = -1.24199270284151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7535.5132 -7535.5132 -7605.9921 -7605.9921 272.76045 272.76045 24035.944 24035.944 -2422.4877 -2422.4877 48000 -7530.3545 -7530.3545 -7604.3641 -7604.3641 286.4248 286.4248 24018.913 24018.913 -325.80732 -325.80732 Loop time of 11.4582 on 1 procs for 1000 steps with 2000 atoms Performance: 7.540 ns/day, 3.183 hours/ns, 87.274 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.315 | 11.315 | 11.315 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042243 | 0.042243 | 0.042243 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.087659 | 0.087659 | 0.087659 | 0.0 | 0.77 Other | | 0.01373 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634468 ave 634468 max 634468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634468 Ave neighs/atom = 317.234 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 24010.5653898323 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0