# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.614728152751923*${_u_distance} variable latticeconst_converted equal 3.614728152751923*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61472815275192 Lattice spacing in x,y,z = 3.61473 3.61473 3.61473 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.1473 36.1473 36.1473) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000359058 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005 pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47230.9764934248 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47230.9764934248/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47230.9764934248/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47230.9764934248/(1*1*${_u_distance}) variable V0_metal equal 47230.9764934248/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47230.9764934248*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47230.9764934248 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13957.076 -13957.076 -14098.271 -14098.271 273.15 273.15 47230.976 47230.976 3193.0753 3193.0753 1000 -13803.795 -13803.795 -13949.497 -13949.497 281.87119 281.87119 48046.946 48046.946 -1712.2198 -1712.2198 Loop time of 38.1671 on 1 procs for 1000 steps with 4000 atoms Performance: 2.264 ns/day, 10.602 hours/ns, 26.201 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.612 | 37.612 | 37.612 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11321 | 0.11321 | 0.11321 | 0.0 | 0.30 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.36047 | 0.36047 | 0.36047 | 0.0 | 0.94 Other | | 0.08164 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13803.795 -13803.795 -13949.497 -13949.497 281.87119 281.87119 48046.946 48046.946 -1712.2198 -1712.2198 2000 -13816.943 -13816.943 -13956.2 -13956.2 269.40279 269.40279 47931.394 47931.394 596.72947 596.72947 Loop time of 38.6176 on 1 procs for 1000 steps with 4000 atoms Performance: 2.237 ns/day, 10.727 hours/ns, 25.895 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.042 | 38.042 | 38.042 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09327 | 0.09327 | 0.09327 | 0.0 | 0.24 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.44075 | 0.44075 | 0.44075 | 0.0 | 1.14 Other | | 0.04139 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890506 ave 890506 max 890506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890506 Ave neighs/atom = 222.626 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13816.943 -13816.943 -13956.2 -13956.2 269.40279 269.40279 47931.394 47931.394 596.72947 596.72947 3000 -13808.566 -13808.566 -13950.091 -13950.091 273.78885 273.78885 47928.095 47928.095 1461.9539 1461.9539 Loop time of 36.2126 on 1 procs for 1000 steps with 4000 atoms Performance: 2.386 ns/day, 10.059 hours/ns, 27.615 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.791 | 35.791 | 35.791 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067194 | 0.067194 | 0.067194 | 0.0 | 0.19 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.31324 | 0.31324 | 0.31324 | 0.0 | 0.86 Other | | 0.04144 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891880 ave 891880 max 891880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891880 Ave neighs/atom = 222.97 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13808.566 -13808.566 -13950.091 -13950.091 273.78885 273.78885 47928.095 47928.095 1461.9539 1461.9539 4000 -13817.377 -13817.377 -13954.978 -13954.978 266.19912 266.19912 47946.692 47946.692 198.26486 198.26486 Loop time of 40.339 on 1 procs for 1000 steps with 4000 atoms Performance: 2.142 ns/day, 11.205 hours/ns, 24.790 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.788 | 39.788 | 39.788 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13457 | 0.13457 | 0.13457 | 0.0 | 0.33 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.37492 | 0.37492 | 0.37492 | 0.0 | 0.93 Other | | 0.04159 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891428 ave 891428 max 891428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891428 Ave neighs/atom = 222.857 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13817.377 -13817.377 -13954.978 -13954.978 266.19912 266.19912 47946.692 47946.692 198.26486 198.26486 5000 -13807.696 -13807.696 -13950.673 -13950.673 276.59765 276.59765 48000.744 48000.744 -652.36038 -652.36038 Loop time of 38.4198 on 1 procs for 1000 steps with 4000 atoms Performance: 2.249 ns/day, 10.672 hours/ns, 26.028 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.814 | 37.814 | 37.814 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11352 | 0.11352 | 0.11352 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43099 | 0.43099 | 0.43099 | 0.0 | 1.12 Other | | 0.06154 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891716 ave 891716 max 891716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891716 Ave neighs/atom = 222.929 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 276.200376409235, Press = -81.4565723454791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13807.696 -13807.696 -13950.673 -13950.673 276.59765 276.59765 48000.744 48000.744 -652.36038 -652.36038 6000 -13815.629 -13815.629 -13953.24 -13953.24 266.2177 266.2177 47949.08 47949.08 392.99891 392.99891 Loop time of 43.5697 on 1 procs for 1000 steps with 4000 atoms Performance: 1.983 ns/day, 12.103 hours/ns, 22.952 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.898 | 42.898 | 42.898 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14436 | 0.14436 | 0.14436 | 0.0 | 0.33 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.46864 | 0.46864 | 0.46864 | 0.0 | 1.08 Other | | 0.05832 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890886 ave 890886 max 890886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890886 Ave neighs/atom = 222.721 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.562623013382, Press = 25.0513360480612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13815.629 -13815.629 -13953.24 -13953.24 266.2177 266.2177 47949.08 47949.08 392.99891 392.99891 7000 -13808.988 -13808.988 -13953.321 -13953.321 279.22317 279.22317 47932.305 47932.305 981.31564 981.31564 Loop time of 44.1823 on 1 procs for 1000 steps with 4000 atoms Performance: 1.956 ns/day, 12.273 hours/ns, 22.633 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.508 | 43.508 | 43.508 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19343 | 0.19343 | 0.19343 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41943 | 0.41943 | 0.41943 | 0.0 | 0.95 Other | | 0.06147 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891872 ave 891872 max 891872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891872 Ave neighs/atom = 222.968 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.322151145481, Press = -13.4660453324098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13808.988 -13808.988 -13953.321 -13953.321 279.22317 279.22317 47932.305 47932.305 981.31564 981.31564 8000 -13815.387 -13815.387 -13955.053 -13955.053 270.19268 270.19268 48050.16 48050.16 -2652.6086 -2652.6086 Loop time of 44.7461 on 1 procs for 1000 steps with 4000 atoms Performance: 1.931 ns/day, 12.429 hours/ns, 22.348 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.182 | 44.182 | 44.182 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11323 | 0.11323 | 0.11323 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40922 | 0.40922 | 0.40922 | 0.0 | 0.91 Other | | 0.0413 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891750 ave 891750 max 891750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891750 Ave neighs/atom = 222.938 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.23596802449, Press = -0.975634612688399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13815.387 -13815.387 -13955.053 -13955.053 270.19268 270.19268 48050.16 48050.16 -2652.6086 -2652.6086 9000 -13811.447 -13811.447 -13953.638 -13953.638 275.07735 275.07735 47958.413 47958.413 153.1844 153.1844 Loop time of 44.5413 on 1 procs for 1000 steps with 4000 atoms Performance: 1.940 ns/day, 12.373 hours/ns, 22.451 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.013 | 44.013 | 44.013 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11972 | 0.11972 | 0.11972 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36724 | 0.36724 | 0.36724 | 0.0 | 0.82 Other | | 0.04137 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890590 ave 890590 max 890590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890590 Ave neighs/atom = 222.648 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.833027656043, Press = 7.06752116994459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13811.447 -13811.447 -13953.638 -13953.638 275.07735 275.07735 47958.413 47958.413 153.1844 153.1844 10000 -13808.425 -13808.425 -13953.09 -13953.09 279.86289 279.86289 47967.564 47967.564 60.254421 60.254421 Loop time of 44.6412 on 1 procs for 1000 steps with 4000 atoms Performance: 1.935 ns/day, 12.400 hours/ns, 22.401 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.017 | 44.017 | 44.017 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13357 | 0.13357 | 0.13357 | 0.0 | 0.30 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.44872 | 0.44872 | 0.44872 | 0.0 | 1.01 Other | | 0.04161 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891142 ave 891142 max 891142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891142 Ave neighs/atom = 222.786 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.82101434752, Press = -2.6819011694117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13808.425 -13808.425 -13953.09 -13953.09 279.86289 279.86289 47967.564 47967.564 60.254421 60.254421 11000 -13813.094 -13813.094 -13955.548 -13955.548 275.58694 275.58694 47992.846 47992.846 -1013.2542 -1013.2542 Loop time of 43.2025 on 1 procs for 1000 steps with 4000 atoms Performance: 2.000 ns/day, 12.001 hours/ns, 23.147 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.549 | 42.549 | 42.549 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13365 | 0.13365 | 0.13365 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47824 | 0.47824 | 0.47824 | 0.0 | 1.11 Other | | 0.04146 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891360 ave 891360 max 891360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891360 Ave neighs/atom = 222.84 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.789215619072, Press = 1.36953431781887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13813.094 -13813.094 -13955.548 -13955.548 275.58694 275.58694 47992.846 47992.846 -1013.2542 -1013.2542 12000 -13810.806 -13810.806 -13954.647 -13954.647 278.2684 278.2684 47939.4 47939.4 582.1114 582.1114 Loop time of 41.1518 on 1 procs for 1000 steps with 4000 atoms Performance: 2.100 ns/day, 11.431 hours/ns, 24.300 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.698 | 40.698 | 40.698 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14403 | 0.14403 | 0.14403 | 0.0 | 0.35 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.26808 | 0.26808 | 0.26808 | 0.0 | 0.65 Other | | 0.04126 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891048 ave 891048 max 891048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891048 Ave neighs/atom = 222.762 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.644134649311, Press = 1.06057131765161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13810.806 -13810.806 -13954.647 -13954.647 278.2684 278.2684 47939.4 47939.4 582.1114 582.1114 13000 -13808.636 -13808.636 -13951.044 -13951.044 275.49645 275.49645 48015.15 48015.15 -1090.2707 -1090.2707 Loop time of 40.1669 on 1 procs for 1000 steps with 4000 atoms Performance: 2.151 ns/day, 11.157 hours/ns, 24.896 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.453 | 39.453 | 39.453 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09421 | 0.09421 | 0.09421 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.53794 | 0.53794 | 0.53794 | 0.0 | 1.34 Other | | 0.08182 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891676 ave 891676 max 891676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891676 Ave neighs/atom = 222.919 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.627085327752, Press = -5.17848062836444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13808.636 -13808.636 -13951.044 -13951.044 275.49645 275.49645 48015.15 48015.15 -1090.2707 -1090.2707 14000 -13816.501 -13816.501 -13955.243 -13955.243 268.40698 268.40698 48007.573 48007.573 -1499.4111 -1499.4111 Loop time of 36.6278 on 1 procs for 1000 steps with 4000 atoms Performance: 2.359 ns/day, 10.174 hours/ns, 27.302 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.216 | 36.216 | 36.216 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072837 | 0.072837 | 0.072837 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29751 | 0.29751 | 0.29751 | 0.0 | 0.81 Other | | 0.04127 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890734 ave 890734 max 890734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890734 Ave neighs/atom = 222.684 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.623935613955, Press = 4.23067523597241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13816.501 -13816.501 -13955.243 -13955.243 268.40698 268.40698 48007.573 48007.573 -1499.4111 -1499.4111 15000 -13809.76 -13809.76 -13950.794 -13950.794 272.83852 272.83852 47920.535 47920.535 1529.2828 1529.2828 Loop time of 38.4503 on 1 procs for 1000 steps with 4000 atoms Performance: 2.247 ns/day, 10.681 hours/ns, 26.008 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.855 | 37.855 | 37.855 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093695 | 0.093695 | 0.093695 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46012 | 0.46012 | 0.46012 | 0.0 | 1.20 Other | | 0.04151 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890936 ave 890936 max 890936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890936 Ave neighs/atom = 222.734 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.628481639385, Press = 0.722799561518592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13809.76 -13809.76 -13950.794 -13950.794 272.83852 272.83852 47920.535 47920.535 1529.2828 1529.2828 16000 -13813.869 -13813.869 -13955.858 -13955.858 274.6866 274.6866 48002.981 48002.981 -1408.4698 -1408.4698 Loop time of 37.6134 on 1 procs for 1000 steps with 4000 atoms Performance: 2.297 ns/day, 10.448 hours/ns, 26.586 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.203 | 37.203 | 37.203 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10804 | 0.10804 | 0.10804 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28088 | 0.28088 | 0.28088 | 0.0 | 0.75 Other | | 0.02141 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891674 ave 891674 max 891674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891674 Ave neighs/atom = 222.918 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.729668187745, Press = -1.13748289486563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13813.869 -13813.869 -13955.858 -13955.858 274.6866 274.6866 48002.981 48002.981 -1408.4698 -1408.4698 17000 -13810.666 -13810.666 -13951.26 -13951.26 271.98876 271.98876 47984.404 47984.404 -338.12044 -338.12044 Loop time of 37.0751 on 1 procs for 1000 steps with 4000 atoms Performance: 2.330 ns/day, 10.299 hours/ns, 26.972 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.696 | 36.696 | 36.696 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053413 | 0.053413 | 0.053413 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26449 | 0.26449 | 0.26449 | 0.0 | 0.71 Other | | 0.06138 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891008 ave 891008 max 891008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891008 Ave neighs/atom = 222.752 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.582286361007, Press = 3.98622561053726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13810.666 -13810.666 -13951.26 -13951.26 271.98876 271.98876 47984.404 47984.404 -338.12044 -338.12044 18000 -13812.165 -13812.165 -13953.532 -13953.532 273.48272 273.48272 47946.539 47946.539 483.17645 483.17645 Loop time of 38.7226 on 1 procs for 1000 steps with 4000 atoms Performance: 2.231 ns/day, 10.756 hours/ns, 25.825 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.229 | 38.229 | 38.229 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13367 | 0.13367 | 0.13367 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31849 | 0.31849 | 0.31849 | 0.0 | 0.82 Other | | 0.04156 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891152 ave 891152 max 891152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891152 Ave neighs/atom = 222.788 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.564891499149, Press = -0.463709130192158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13812.165 -13812.165 -13953.532 -13953.532 273.48272 273.48272 47946.539 47946.539 483.17645 483.17645 19000 -13814.782 -13814.782 -13957.312 -13957.312 275.735 275.735 47974.084 47974.084 -756.81058 -756.81058 Loop time of 35.2902 on 1 procs for 1000 steps with 4000 atoms Performance: 2.448 ns/day, 9.803 hours/ns, 28.336 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.849 | 34.849 | 34.849 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11301 | 0.11301 | 0.11301 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26615 | 0.26615 | 0.26615 | 0.0 | 0.75 Other | | 0.06154 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891510 ave 891510 max 891510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891510 Ave neighs/atom = 222.877 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.519762426961, Press = -0.272955391499977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13814.782 -13814.782 -13957.312 -13957.312 275.735 275.735 47974.084 47974.084 -756.81058 -756.81058 20000 -13811.398 -13811.398 -13952.741 -13952.741 273.43757 273.43757 47977.823 47977.823 -263.99546 -263.99546 Loop time of 32.8902 on 1 procs for 1000 steps with 4000 atoms Performance: 2.627 ns/day, 9.136 hours/ns, 30.404 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.368 | 32.368 | 32.368 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073352 | 0.073352 | 0.073352 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3876 | 0.3876 | 0.3876 | 0.0 | 1.18 Other | | 0.06132 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891444 ave 891444 max 891444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891444 Ave neighs/atom = 222.861 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.508079489991, Press = 0.288419602160704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13811.398 -13811.398 -13952.741 -13952.741 273.43757 273.43757 47977.823 47977.823 -263.99546 -263.99546 21000 -13815.334 -13815.334 -13953.454 -13953.454 267.20299 267.20299 47912.222 47912.222 1416.5815 1416.5815 Loop time of 33.0544 on 1 procs for 1000 steps with 4000 atoms Performance: 2.614 ns/day, 9.182 hours/ns, 30.253 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.591 | 32.591 | 32.591 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15383 | 0.15383 | 0.15383 | 0.0 | 0.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28809 | 0.28809 | 0.28809 | 0.0 | 0.87 Other | | 0.02142 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891252 ave 891252 max 891252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891252 Ave neighs/atom = 222.813 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.448422293128, Press = -0.162334819661676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13815.334 -13815.334 -13953.454 -13953.454 267.20299 267.20299 47912.222 47912.222 1416.5815 1416.5815 22000 -13809.76 -13809.76 -13952.738 -13952.738 276.60133 276.60133 48034.288 48034.288 -1867.524 -1867.524 Loop time of 38.823 on 1 procs for 1000 steps with 4000 atoms Performance: 2.225 ns/day, 10.784 hours/ns, 25.758 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.292 | 38.292 | 38.292 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11327 | 0.11327 | 0.11327 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37678 | 0.37678 | 0.37678 | 0.0 | 0.97 Other | | 0.04138 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891950 ave 891950 max 891950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891950 Ave neighs/atom = 222.988 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.484776496765, Press = -2.34201549494317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13809.76 -13809.76 -13952.738 -13952.738 276.60133 276.60133 48034.288 48034.288 -1867.524 -1867.524 23000 -13816.146 -13816.146 -13955.095 -13955.095 268.80637 268.80637 47944.482 47944.482 277.24161 277.24161 Loop time of 42.2165 on 1 procs for 1000 steps with 4000 atoms Performance: 2.047 ns/day, 11.727 hours/ns, 23.687 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.564 | 41.564 | 41.564 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16317 | 0.16317 | 0.16317 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4676 | 0.4676 | 0.4676 | 0.0 | 1.11 Other | | 0.02157 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890586 ave 890586 max 890586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890586 Ave neighs/atom = 222.647 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.541395061579, Press = 3.0164168274607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13816.146 -13816.146 -13955.095 -13955.095 268.80637 268.80637 47944.482 47944.482 277.24161 277.24161 24000 -13811.834 -13811.834 -13953.746 -13953.746 274.53762 274.53762 47928.725 47928.725 929.32177 929.32177 Loop time of 39.7302 on 1 procs for 1000 steps with 4000 atoms Performance: 2.175 ns/day, 11.036 hours/ns, 25.170 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.219 | 39.219 | 39.219 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1132 | 0.1132 | 0.1132 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37675 | 0.37675 | 0.37675 | 0.0 | 0.95 Other | | 0.02138 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891644 ave 891644 max 891644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891644 Ave neighs/atom = 222.911 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.565240633075, Press = 0.644285340770829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13811.834 -13811.834 -13953.746 -13953.746 274.53762 274.53762 47928.725 47928.725 929.32177 929.32177 25000 -13815.79 -13815.79 -13952.959 -13952.959 265.36358 265.36358 47955.02 47955.02 175.98629 175.98629 Loop time of 40.5546 on 1 procs for 1000 steps with 4000 atoms Performance: 2.130 ns/day, 11.265 hours/ns, 24.658 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.074 | 40.074 | 40.074 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13284 | 0.13284 | 0.13284 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.32612 | 0.32612 | 0.32612 | 0.0 | 0.80 Other | | 0.02126 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891662 ave 891662 max 891662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891662 Ave neighs/atom = 222.916 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.582513558443, Press = -0.0333061925518016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13815.79 -13815.79 -13952.959 -13952.959 265.36358 265.36358 47955.02 47955.02 175.98629 175.98629 26000 -13809.167 -13809.167 -13953.107 -13953.107 278.46042 278.46042 47951.724 47951.724 416.54147 416.54147 Loop time of 38.5227 on 1 procs for 1000 steps with 4000 atoms Performance: 2.243 ns/day, 10.701 hours/ns, 25.959 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.93 | 37.93 | 37.93 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13342 | 0.13342 | 0.13342 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39786 | 0.39786 | 0.39786 | 0.0 | 1.03 Other | | 0.06135 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891372 ave 891372 max 891372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891372 Ave neighs/atom = 222.843 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.627657988657, Press = -0.495003886639204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13809.167 -13809.167 -13953.107 -13953.107 278.46042 278.46042 47951.724 47951.724 416.54147 416.54147 27000 -13807.434 -13807.434 -13950.747 -13950.747 277.24991 277.24991 48077.181 48077.181 -2883.9065 -2883.9065 Loop time of 38.2086 on 1 procs for 1000 steps with 4000 atoms Performance: 2.261 ns/day, 10.613 hours/ns, 26.172 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.807 | 37.807 | 37.807 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093057 | 0.093057 | 0.093057 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28749 | 0.28749 | 0.28749 | 0.0 | 0.75 Other | | 0.02124 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891488 ave 891488 max 891488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891488 Ave neighs/atom = 222.872 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.646892810334, Press = -1.5093387097166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13807.434 -13807.434 -13950.747 -13950.747 277.24991 277.24991 48077.181 48077.181 -2883.9065 -2883.9065 28000 -13813.277 -13813.277 -13953.847 -13953.847 271.94165 271.94165 47934.001 47934.001 739.29462 739.29462 Loop time of 39.2777 on 1 procs for 1000 steps with 4000 atoms Performance: 2.200 ns/day, 10.910 hours/ns, 25.460 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.655 | 38.655 | 38.655 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12305 | 0.12305 | 0.12305 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45821 | 0.45821 | 0.45821 | 0.0 | 1.17 Other | | 0.04139 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890116 ave 890116 max 890116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890116 Ave neighs/atom = 222.529 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.727547944012, Press = 2.7944559545357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13813.277 -13813.277 -13953.847 -13953.847 271.94165 271.94165 47934.001 47934.001 739.29462 739.29462 29000 -13810.826 -13810.826 -13952.364 -13952.364 273.81349 273.81349 47948.553 47948.553 561.93398 561.93398 Loop time of 37.1167 on 1 procs for 1000 steps with 4000 atoms Performance: 2.328 ns/day, 10.310 hours/ns, 26.942 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.656 | 36.656 | 36.656 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13287 | 0.13287 | 0.13287 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30653 | 0.30653 | 0.30653 | 0.0 | 0.83 Other | | 0.02115 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891526 ave 891526 max 891526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891526 Ave neighs/atom = 222.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.781226775164, Press = -0.840875166688322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13810.826 -13810.826 -13952.364 -13952.364 273.81349 273.81349 47948.553 47948.553 561.93398 561.93398 30000 -13812.079 -13812.079 -13953.47 -13953.47 273.53057 273.53057 48004.221 48004.221 -1156.9328 -1156.9328 Loop time of 35.417 on 1 procs for 1000 steps with 4000 atoms Performance: 2.440 ns/day, 9.838 hours/ns, 28.235 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.875 | 34.875 | 34.875 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17298 | 0.17298 | 0.17298 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34782 | 0.34782 | 0.34782 | 0.0 | 0.98 Other | | 0.02133 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891256 ave 891256 max 891256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891256 Ave neighs/atom = 222.814 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.745037050268, Press = -0.525326253591565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13812.079 -13812.079 -13953.47 -13953.47 273.53057 273.53057 48004.221 48004.221 -1156.9328 -1156.9328 31000 -13809.465 -13809.465 -13952.145 -13952.145 276.02509 276.02509 47990.012 47990.012 -528.48858 -528.48858 Loop time of 35.5221 on 1 procs for 1000 steps with 4000 atoms Performance: 2.432 ns/day, 9.867 hours/ns, 28.151 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.02 | 35.02 | 35.02 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15275 | 0.15275 | 0.15275 | 0.0 | 0.43 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.30785 | 0.30785 | 0.30785 | 0.0 | 0.87 Other | | 0.0411 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891064 ave 891064 max 891064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891064 Ave neighs/atom = 222.766 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.811332813648, Press = 0.910307189807514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13809.465 -13809.465 -13952.145 -13952.145 276.02509 276.02509 47990.012 47990.012 -528.48858 -528.48858 32000 -13814.282 -13814.282 -13956.076 -13956.076 274.31016 274.31016 47924.036 47924.036 765.17243 765.17243 Loop time of 33.4785 on 1 procs for 1000 steps with 4000 atoms Performance: 2.581 ns/day, 9.300 hours/ns, 29.870 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.956 | 32.956 | 32.956 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15329 | 0.15329 | 0.15329 | 0.0 | 0.46 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26767 | 0.26767 | 0.26767 | 0.0 | 0.80 Other | | 0.1014 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890816 ave 890816 max 890816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890816 Ave neighs/atom = 222.704 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.820817444616, Press = -0.191554026594303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13814.282 -13814.282 -13956.076 -13956.076 274.31016 274.31016 47924.036 47924.036 765.17243 765.17243 33000 -13809.279 -13809.279 -13951.246 -13951.246 274.6451 274.6451 48002.884 48002.884 -806.44443 -806.44443 Loop time of 28.7673 on 1 procs for 1000 steps with 4000 atoms Performance: 3.003 ns/day, 7.991 hours/ns, 34.762 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.376 | 28.376 | 28.376 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053165 | 0.053165 | 0.053165 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24668 | 0.24668 | 0.24668 | 0.0 | 0.86 Other | | 0.09145 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891856 ave 891856 max 891856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891856 Ave neighs/atom = 222.964 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.859218556942, Press = 0.109924858181253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13809.279 -13809.279 -13951.246 -13951.246 274.6451 274.6451 48002.884 48002.884 -806.44443 -806.44443 34000 -13814.356 -13814.356 -13954.377 -13954.377 270.87957 270.87957 47946.527 47946.527 349.27779 349.27779 Loop time of 32.3453 on 1 procs for 1000 steps with 4000 atoms Performance: 2.671 ns/day, 8.985 hours/ns, 30.916 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.943 | 31.943 | 31.943 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15358 | 0.15358 | 0.15358 | 0.0 | 0.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22698 | 0.22698 | 0.22698 | 0.0 | 0.70 Other | | 0.02123 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890818 ave 890818 max 890818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890818 Ave neighs/atom = 222.704 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.868211437583, Press = 0.706259311074502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13814.356 -13814.356 -13954.377 -13954.377 270.87957 270.87957 47946.527 47946.527 349.27779 349.27779 35000 -13811.041 -13811.041 -13952.707 -13952.707 274.06147 274.06147 47952.963 47952.963 427.65955 427.65955 Loop time of 30.1832 on 1 procs for 1000 steps with 4000 atoms Performance: 2.863 ns/day, 8.384 hours/ns, 33.131 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.82 | 29.82 | 29.82 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073605 | 0.073605 | 0.073605 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24779 | 0.24779 | 0.24779 | 0.0 | 0.82 Other | | 0.04133 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891490 ave 891490 max 891490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891490 Ave neighs/atom = 222.873 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.900877014906, Press = -1.03582398412077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13811.041 -13811.041 -13952.707 -13952.707 274.06147 274.06147 47952.963 47952.963 427.65955 427.65955 36000 -13812.897 -13812.897 -13955.899 -13955.899 276.64549 276.64549 47965.845 47965.845 -323.57505 -323.57505 Loop time of 32.3705 on 1 procs for 1000 steps with 4000 atoms Performance: 2.669 ns/day, 8.992 hours/ns, 30.892 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.982 | 31.982 | 31.982 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11286 | 0.11286 | 0.11286 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25436 | 0.25436 | 0.25436 | 0.0 | 0.79 Other | | 0.02096 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891238 ave 891238 max 891238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891238 Ave neighs/atom = 222.81 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.857146178644, Press = -0.404767151381489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13812.897 -13812.897 -13955.899 -13955.899 276.64549 276.64549 47965.845 47965.845 -323.57505 -323.57505 37000 -13813.323 -13813.323 -13952.479 -13952.479 269.20668 269.20668 47967.481 47967.481 -41.608813 -41.608813 Loop time of 27.4312 on 1 procs for 1000 steps with 4000 atoms Performance: 3.150 ns/day, 7.620 hours/ns, 36.455 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.172 | 27.172 | 27.172 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052701 | 0.052701 | 0.052701 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18488 | 0.18488 | 0.18488 | 0.0 | 0.67 Other | | 0.02117 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891616 ave 891616 max 891616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891616 Ave neighs/atom = 222.904 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.84214224872, Press = 0.694195490146016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13813.323 -13813.323 -13952.479 -13952.479 269.20668 269.20668 47967.481 47967.481 -41.608813 -41.608813 38000 -13811.124 -13811.124 -13949.894 -13949.894 268.45876 268.45876 47933.347 47933.347 1196.7747 1196.7747 Loop time of 27.6453 on 1 procs for 1000 steps with 4000 atoms Performance: 3.125 ns/day, 7.679 hours/ns, 36.172 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.285 | 27.285 | 27.285 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093107 | 0.093107 | 0.093107 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24598 | 0.24598 | 0.24598 | 0.0 | 0.89 Other | | 0.02129 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891368 ave 891368 max 891368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891368 Ave neighs/atom = 222.842 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.797472884312, Press = -0.59455295793557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13811.124 -13811.124 -13949.894 -13949.894 268.45876 268.45876 47933.347 47933.347 1196.7747 1196.7747 39000 -13810.28 -13810.28 -13951.916 -13951.916 274.00407 274.00407 48002.199 48002.199 -898.70336 -898.70336 Loop time of 27.8695 on 1 procs for 1000 steps with 4000 atoms Performance: 3.100 ns/day, 7.742 hours/ns, 35.882 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.455 | 27.455 | 27.455 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052712 | 0.052712 | 0.052712 | 0.0 | 0.19 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.34055 | 0.34055 | 0.34055 | 0.0 | 1.22 Other | | 0.02105 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891762 ave 891762 max 891762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891762 Ave neighs/atom = 222.94 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.766745148432, Press = -0.184296198989656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13810.28 -13810.28 -13951.916 -13951.916 274.00407 274.00407 48002.199 48002.199 -898.70336 -898.70336 40000 -13810.719 -13810.719 -13951.672 -13951.672 272.68281 272.68281 47955.035 47955.035 496.54308 496.54308 Loop time of 29.9816 on 1 procs for 1000 steps with 4000 atoms Performance: 2.882 ns/day, 8.328 hours/ns, 33.354 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.621 | 29.621 | 29.621 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072867 | 0.072867 | 0.072867 | 0.0 | 0.24 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.26617 | 0.26617 | 0.26617 | 0.0 | 0.89 Other | | 0.02105 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890874 ave 890874 max 890874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890874 Ave neighs/atom = 222.719 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.748572792238, Press = 0.740797095384302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13810.719 -13810.719 -13951.672 -13951.672 272.68281 272.68281 47955.035 47955.035 496.54308 496.54308 41000 -13816.216 -13816.216 -13953.28 -13953.28 265.15937 265.15937 47962.453 47962.453 -42.018081 -42.018081 Loop time of 27.3922 on 1 procs for 1000 steps with 4000 atoms Performance: 3.154 ns/day, 7.609 hours/ns, 36.507 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.94 | 26.94 | 26.94 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084296 | 0.084296 | 0.084296 | 0.0 | 0.31 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.30603 | 0.30603 | 0.30603 | 0.0 | 1.12 Other | | 0.06133 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891536 ave 891536 max 891536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891536 Ave neighs/atom = 222.884 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.767558936786, Press = 0.075705237765745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13816.216 -13816.216 -13953.28 -13953.28 265.15937 265.15937 47962.453 47962.453 -42.018081 -42.018081 42000 -13812.575 -13812.575 -13954.627 -13954.627 274.80891 274.80891 47958.883 47958.883 6.6153842 6.6153842 Loop time of 24.2031 on 1 procs for 1000 steps with 4000 atoms Performance: 3.570 ns/day, 6.723 hours/ns, 41.317 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.894 | 23.894 | 23.894 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073126 | 0.073126 | 0.073126 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21447 | 0.21447 | 0.21447 | 0.0 | 0.89 Other | | 0.02109 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891516 ave 891516 max 891516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891516 Ave neighs/atom = 222.879 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.75524093673, Press = -0.497930559994313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13812.575 -13812.575 -13954.627 -13954.627 274.80891 274.80891 47958.883 47958.883 6.6153842 6.6153842 43000 -13809.34 -13809.34 -13948.154 -13948.154 268.54609 268.54609 48001.928 48001.928 -404.47476 -404.47476 Loop time of 23.8988 on 1 procs for 1000 steps with 4000 atoms Performance: 3.615 ns/day, 6.639 hours/ns, 41.843 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.619 | 23.619 | 23.619 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052864 | 0.052864 | 0.052864 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20577 | 0.20577 | 0.20577 | 0.0 | 0.86 Other | | 0.02117 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891572 ave 891572 max 891572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891572 Ave neighs/atom = 222.893 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.718903346073, Press = -0.674027316969239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13809.34 -13809.34 -13948.154 -13948.154 268.54609 268.54609 48001.928 48001.928 -404.47476 -404.47476 44000 -13813.018 -13813.018 -13955.85 -13955.85 276.31749 276.31749 47982.529 47982.529 -804.98867 -804.98867 Loop time of 21.1774 on 1 procs for 1000 steps with 4000 atoms Performance: 4.080 ns/day, 5.883 hours/ns, 47.220 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.915 | 20.915 | 20.915 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052935 | 0.052935 | 0.052935 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18816 | 0.18816 | 0.18816 | 0.0 | 0.89 Other | | 0.02107 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891120 ave 891120 max 891120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891120 Ave neighs/atom = 222.78 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.758362770094, Press = 1.22285461383207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13813.018 -13813.018 -13955.85 -13955.85 276.31749 276.31749 47982.529 47982.529 -804.98867 -804.98867 45000 -13810.628 -13810.628 -13952.252 -13952.252 273.98098 273.98098 47931.179 47931.179 1117.3609 1117.3609 Loop time of 20.4449 on 1 procs for 1000 steps with 4000 atoms Performance: 4.226 ns/day, 5.679 hours/ns, 48.912 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.166 | 20.166 | 20.166 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053071 | 0.053071 | 0.053071 | 0.0 | 0.26 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.2046 | 0.2046 | 0.2046 | 0.0 | 1.00 Other | | 0.02117 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891324 ave 891324 max 891324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891324 Ave neighs/atom = 222.831 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.771512410153, Press = -0.518582344349078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13810.628 -13810.628 -13952.252 -13952.252 273.98098 273.98098 47931.179 47931.179 1117.3609 1117.3609 46000 -13813.174 -13813.174 -13952.326 -13952.326 269.19887 269.19887 48017.84 48017.84 -1431.0373 -1431.0373 Loop time of 22.5199 on 1 procs for 1000 steps with 4000 atoms Performance: 3.837 ns/day, 6.256 hours/ns, 44.405 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.176 | 22.176 | 22.176 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07833 | 0.07833 | 0.07833 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24432 | 0.24432 | 0.24432 | 0.0 | 1.08 Other | | 0.02171 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891914 ave 891914 max 891914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891914 Ave neighs/atom = 222.978 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.802116309098, Press = -0.353266547324544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13813.174 -13813.174 -13952.326 -13952.326 269.19887 269.19887 48017.84 48017.84 -1431.0373 -1431.0373 47000 -13809.685 -13809.685 -13952.999 -13952.999 277.25022 277.25022 47957.121 47957.121 282.32469 282.32469 Loop time of 19.9945 on 1 procs for 1000 steps with 4000 atoms Performance: 4.321 ns/day, 5.554 hours/ns, 50.014 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.737 | 19.737 | 19.737 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07315 | 0.07315 | 0.07315 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16316 | 0.16316 | 0.16316 | 0.0 | 0.82 Other | | 0.02131 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890550 ave 890550 max 890550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890550 Ave neighs/atom = 222.637 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.845926507205, Press = 0.422338547685916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13809.685 -13809.685 -13952.999 -13952.999 277.25022 277.25022 47957.121 47957.121 282.32469 282.32469 48000 -13813.092 -13813.092 -13956.135 -13956.135 276.72687 276.72687 47940.792 47940.792 336.39609 336.39609 Loop time of 17.9824 on 1 procs for 1000 steps with 4000 atoms Performance: 4.805 ns/day, 4.995 hours/ns, 55.610 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.746 | 17.746 | 17.746 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052957 | 0.052957 | 0.052957 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16236 | 0.16236 | 0.16236 | 0.0 | 0.90 Other | | 0.02103 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891404 ave 891404 max 891404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891404 Ave neighs/atom = 222.851 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.877545974303, Press = -0.48755244361608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13813.092 -13813.092 -13956.135 -13956.135 276.72687 276.72687 47940.792 47940.792 336.39609 336.39609 49000 -13809.613 -13809.613 -13951.688 -13951.688 274.85244 274.85244 47992.225 47992.225 -563.17345 -563.17345 Loop time of 17.8829 on 1 procs for 1000 steps with 4000 atoms Performance: 4.831 ns/day, 4.967 hours/ns, 55.919 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.645 | 17.645 | 17.645 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053307 | 0.053307 | 0.053307 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16333 | 0.16333 | 0.16333 | 0.0 | 0.91 Other | | 0.0215 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891656 ave 891656 max 891656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891656 Ave neighs/atom = 222.914 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.923476191867, Press = -0.304985830283794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13809.613 -13809.613 -13951.688 -13951.688 274.85244 274.85244 47992.225 47992.225 -563.17345 -563.17345 50000 -13809.359 -13809.359 -13953.401 -13953.401 278.65767 278.65767 47977.47 47977.47 -365.88867 -365.88867 Loop time of 17.7687 on 1 procs for 1000 steps with 4000 atoms Performance: 4.862 ns/day, 4.936 hours/ns, 56.279 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.532 | 17.532 | 17.532 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052816 | 0.052816 | 0.052816 | 0.0 | 0.30 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.16282 | 0.16282 | 0.16282 | 0.0 | 0.92 Other | | 0.02088 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891152 ave 891152 max 891152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891152 Ave neighs/atom = 222.788 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.922291637648, Press = -0.226457115144365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13809.359 -13809.359 -13953.401 -13953.401 278.65767 278.65767 47977.47 47977.47 -365.88867 -365.88867 51000 -13814.836 -13814.836 -13954.196 -13954.196 269.6016 269.6016 47963.293 47963.293 -186.38013 -186.38013 Loop time of 17.7967 on 1 procs for 1000 steps with 4000 atoms Performance: 4.855 ns/day, 4.944 hours/ns, 56.190 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.56 | 17.56 | 17.56 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053232 | 0.053232 | 0.053232 | 0.0 | 0.30 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16235 | 0.16235 | 0.16235 | 0.0 | 0.91 Other | | 0.02116 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891226 ave 891226 max 891226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891226 Ave neighs/atom = 222.806 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.942401673736, Press = -0.36683285204692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13814.836 -13814.836 -13954.196 -13954.196 269.6016 269.6016 47963.293 47963.293 -186.38013 -186.38013 52000 -13806.843 -13806.843 -13951.316 -13951.316 279.49314 279.49314 48001.671 48001.671 -715.84641 -715.84641 Loop time of 19.9851 on 1 procs for 1000 steps with 4000 atoms Performance: 4.323 ns/day, 5.551 hours/ns, 50.037 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.667 | 19.667 | 19.667 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052841 | 0.052841 | 0.052841 | 0.0 | 0.26 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.2436 | 0.2436 | 0.2436 | 0.0 | 1.22 Other | | 0.02126 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891432 ave 891432 max 891432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891432 Ave neighs/atom = 222.858 Neighbor list builds = 0 Dangerous builds = 0 if "${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 47963.326844089 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0