# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8755435347557072*${_u_distance} variable latticeconst_converted equal 2.8755435347557072*1 lattice bcc ${latticeconst_converted} lattice bcc 2.87554353475571 Lattice spacing in x,y,z = 2.87554 2.87554 2.87554 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.7554 28.7554 28.7554) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000459909 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 kim_interactions Cr #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cr__MO_859700307573_004 pair_coeff * * Cr #=== END kim_interactions ==================================== 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 23777.1523866401 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23777.1523866401/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23777.1523866401/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23777.1523866401/(1*1*${_u_distance}) variable V0_metal equal 23777.1523866401/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23777.1523866401*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23777.1523866401 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 11.0535 ghost atom cutoff = 11.0535 binsize = 5.52675, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0535 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.422 | 7.422 | 7.422 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7667.9527 -7667.9527 -7748.8679 -7748.8679 313.15 313.15 23777.152 23777.152 3634.9174 3634.9174 1000 -7587.5372 -7587.5372 -7664.4232 -7664.4232 297.55644 297.55644 24020.343 24020.343 -1869.5223 -1869.5223 Loop time of 43.1451 on 1 procs for 1000 steps with 2000 atoms Performance: 2.003 ns/day, 11.985 hours/ns, 23.178 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.836 | 42.836 | 42.836 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068125 | 0.068125 | 0.068125 | 0.0 | 0.16 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.2107 | 0.2107 | 0.2107 | 0.0 | 0.49 Other | | 0.03028 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 1.06e+06 ave 1.06e+06 max 1.06e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1060000 Ave neighs/atom = 530 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7587.5372 -7587.5372 -7664.4232 -7664.4232 297.55644 297.55644 24020.343 24020.343 -1869.5223 -1869.5223 2000 -7584.0991 -7584.0991 -7666.2695 -7666.2695 318.00797 318.00797 23987.167 23987.167 653.94327 653.94327 Loop time of 43.0499 on 1 procs for 1000 steps with 2000 atoms Performance: 2.007 ns/day, 11.958 hours/ns, 23.229 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.688 | 42.688 | 42.688 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10344 | 0.10344 | 0.10344 | 0.0 | 0.24 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.22329 | 0.22329 | 0.22329 | 0.0 | 0.52 Other | | 0.03562 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973318 ave 973318 max 973318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973318 Ave neighs/atom = 486.659 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7584.0991 -7584.0991 -7666.2695 -7666.2695 318.00797 318.00797 23987.167 23987.167 653.94327 653.94327 3000 -7589.5069 -7589.5069 -7667.6167 -7667.6167 302.29296 302.29296 23978.437 23978.437 1030.2471 1030.2471 Loop time of 49.6757 on 1 procs for 1000 steps with 2000 atoms Performance: 1.739 ns/day, 13.799 hours/ns, 20.131 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.279 | 49.279 | 49.279 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12518 | 0.12518 | 0.12518 | 0.0 | 0.25 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.2534 | 0.2534 | 0.2534 | 0.0 | 0.51 Other | | 0.01765 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975242 ave 975242 max 975242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975242 Ave neighs/atom = 487.621 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7589.5069 -7589.5069 -7667.6167 -7667.6167 302.29296 302.29296 23978.437 23978.437 1030.2471 1030.2471 4000 -7583.7434 -7583.7434 -7664.6856 -7664.6856 313.25442 313.25442 24008.336 24008.336 -804.71207 -804.71207 Loop time of 41.1423 on 1 procs for 1000 steps with 2000 atoms Performance: 2.100 ns/day, 11.428 hours/ns, 24.306 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.815 | 40.815 | 40.815 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15176 | 0.15176 | 0.15176 | 0.0 | 0.37 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.15769 | 0.15769 | 0.15769 | 0.0 | 0.38 Other | | 0.01764 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975958 ave 975958 max 975958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975958 Ave neighs/atom = 487.979 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7583.7434 -7583.7434 -7664.6856 -7664.6856 313.25442 313.25442 24008.336 24008.336 -804.71207 -804.71207 5000 -7588.475 -7588.475 -7668.4106 -7668.4106 309.35905 309.35905 23984.581 23984.581 243.09635 243.09635 Loop time of 48.0401 on 1 procs for 1000 steps with 2000 atoms Performance: 1.798 ns/day, 13.344 hours/ns, 20.816 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.779 | 47.779 | 47.779 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10507 | 0.10507 | 0.10507 | 0.0 | 0.22 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13863 | 0.13863 | 0.13863 | 0.0 | 0.29 Other | | 0.01777 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974128 ave 974128 max 974128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974128 Ave neighs/atom = 487.064 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 308.902916675591, Press = -311.920221256502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7588.475 -7588.475 -7668.4106 -7668.4106 309.35905 309.35905 23984.581 23984.581 243.09635 243.09635 6000 -7586.8243 -7586.8243 -7666.6356 -7666.6356 308.87801 308.87801 23992.762 23992.762 137.59925 137.59925 Loop time of 38.9258 on 1 procs for 1000 steps with 2000 atoms Performance: 2.220 ns/day, 10.813 hours/ns, 25.690 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.636 | 38.636 | 38.636 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1042 | 0.1042 | 0.1042 | 0.0 | 0.27 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.14506 | 0.14506 | 0.14506 | 0.0 | 0.37 Other | | 0.04062 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975320 ave 975320 max 975320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975320 Ave neighs/atom = 487.66 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.924572643203, Press = 28.9246160163234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7586.8243 -7586.8243 -7666.6356 -7666.6356 308.87801 308.87801 23992.762 23992.762 137.59925 137.59925 7000 -7585.3946 -7585.3946 -7666.7347 -7666.7347 314.79447 314.79447 24019.562 24019.562 -2104.8226 -2104.8226 Loop time of 34.7415 on 1 procs for 1000 steps with 2000 atoms Performance: 2.487 ns/day, 9.650 hours/ns, 28.784 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.455 | 34.455 | 34.455 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11262 | 0.11262 | 0.11262 | 0.0 | 0.32 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.15701 | 0.15701 | 0.15701 | 0.0 | 0.45 Other | | 0.01717 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975338 ave 975338 max 975338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975338 Ave neighs/atom = 487.669 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.591800534285, Press = -43.4507633254232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7585.3946 -7585.3946 -7666.7347 -7666.7347 314.79447 314.79447 24019.562 24019.562 -2104.8226 -2104.8226 8000 -7587.6984 -7587.6984 -7668.8298 -7668.8298 313.98706 313.98706 23948.059 23948.059 3342.9156 3342.9156 Loop time of 42.0654 on 1 procs for 1000 steps with 2000 atoms Performance: 2.054 ns/day, 11.685 hours/ns, 23.773 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.767 | 41.767 | 41.767 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11362 | 0.11362 | 0.11362 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16704 | 0.16704 | 0.16704 | 0.0 | 0.40 Other | | 0.01756 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973098 ave 973098 max 973098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973098 Ave neighs/atom = 486.549 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.900159868381, Press = -1.88418074906144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7587.6984 -7587.6984 -7668.8298 -7668.8298 313.98706 313.98706 23948.059 23948.059 3342.9156 3342.9156 9000 -7583.0034 -7583.0034 -7666.0017 -7666.0017 321.21229 321.21229 24008.585 24008.585 -963.30655 -963.30655 Loop time of 45.3615 on 1 procs for 1000 steps with 2000 atoms Performance: 1.905 ns/day, 12.600 hours/ns, 22.045 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.936 | 44.936 | 44.936 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12629 | 0.12629 | 0.12629 | 0.0 | 0.28 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.25512 | 0.25512 | 0.25512 | 0.0 | 0.56 Other | | 0.0437 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978504 ave 978504 max 978504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978504 Ave neighs/atom = 489.252 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.067017062952, Press = 4.15154017037905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7583.0034 -7583.0034 -7666.0017 -7666.0017 321.21229 321.21229 24008.585 24008.585 -963.30655 -963.30655 10000 -7586.601 -7586.601 -7668.0657 -7668.0657 315.27704 315.27704 23994.436 23994.436 -305.63685 -305.63685 Loop time of 41.8573 on 1 procs for 1000 steps with 2000 atoms Performance: 2.064 ns/day, 11.627 hours/ns, 23.891 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.551 | 41.551 | 41.551 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095048 | 0.095048 | 0.095048 | 0.0 | 0.23 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.19309 | 0.19309 | 0.19309 | 0.0 | 0.46 Other | | 0.01765 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973776 ave 973776 max 973776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973776 Ave neighs/atom = 486.888 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.195380321103, Press = -6.91959731283662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7586.601 -7586.601 -7668.0657 -7668.0657 315.27704 315.27704 23994.436 23994.436 -305.63685 -305.63685 11000 -7584.5629 -7584.5629 -7667.1937 -7667.1937 319.78988 319.78988 23982.947 23982.947 841.34639 841.34639 Loop time of 46.8054 on 1 procs for 1000 steps with 2000 atoms Performance: 1.846 ns/day, 13.002 hours/ns, 21.365 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.449 | 46.449 | 46.449 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12691 | 0.12691 | 0.12691 | 0.0 | 0.27 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.17552 | 0.17552 | 0.17552 | 0.0 | 0.37 Other | | 0.05369 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975220 ave 975220 max 975220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975220 Ave neighs/atom = 487.61 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.70423536217, Press = -1.91685067134559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7584.5629 -7584.5629 -7667.1937 -7667.1937 319.78988 319.78988 23982.947 23982.947 841.34639 841.34639 12000 -7587.3061 -7587.3061 -7669.2131 -7669.2131 316.98842 316.98842 23998.685 23998.685 -837.45073 -837.45073 Loop time of 36.2829 on 1 procs for 1000 steps with 2000 atoms Performance: 2.381 ns/day, 10.079 hours/ns, 27.561 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.021 | 36.021 | 36.021 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10253 | 0.10253 | 0.10253 | 0.0 | 0.28 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.12932 | 0.12932 | 0.12932 | 0.0 | 0.36 Other | | 0.03022 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975916 ave 975916 max 975916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975916 Ave neighs/atom = 487.958 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.676964061598, Press = -1.75751491554642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7587.3061 -7587.3061 -7669.2131 -7669.2131 316.98842 316.98842 23998.685 23998.685 -837.45073 -837.45073 13000 -7583.967 -7583.967 -7667.1853 -7667.1853 322.06372 322.06372 23996.232 23996.232 -290.8893 -290.8893 Loop time of 38.2516 on 1 procs for 1000 steps with 2000 atoms Performance: 2.259 ns/day, 10.625 hours/ns, 26.143 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.976 | 37.976 | 37.976 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081538 | 0.081538 | 0.081538 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.17627 | 0.17627 | 0.17627 | 0.0 | 0.46 Other | | 0.01744 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974916 ave 974916 max 974916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974916 Ave neighs/atom = 487.458 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.751201188031, Press = -6.43969157927896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7583.967 -7583.967 -7667.1853 -7667.1853 322.06372 322.06372 23996.232 23996.232 -290.8893 -290.8893 14000 -7585.1232 -7585.1232 -7666.5896 -7666.5896 315.28359 315.28359 23984.423 23984.423 754.83904 754.83904 Loop time of 35.0066 on 1 procs for 1000 steps with 2000 atoms Performance: 2.468 ns/day, 9.724 hours/ns, 28.566 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.726 | 34.726 | 34.726 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10729 | 0.10729 | 0.10729 | 0.0 | 0.31 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.15591 | 0.15591 | 0.15591 | 0.0 | 0.45 Other | | 0.01735 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974778 ave 974778 max 974778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974778 Ave neighs/atom = 487.389 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.484901188666, Press = -0.938305437821622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7585.1232 -7585.1232 -7666.5896 -7666.5896 315.28359 315.28359 23984.423 23984.423 754.83904 754.83904 15000 -7590.7057 -7590.7057 -7669.1168 -7669.1168 303.45881 303.45881 24007.087 24007.087 -1667.3771 -1667.3771 Loop time of 35.1042 on 1 procs for 1000 steps with 2000 atoms Performance: 2.461 ns/day, 9.751 hours/ns, 28.487 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.825 | 34.825 | 34.825 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094655 | 0.094655 | 0.094655 | 0.0 | 0.27 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.16696 | 0.16696 | 0.16696 | 0.0 | 0.48 Other | | 0.01749 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975476 ave 975476 max 975476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975476 Ave neighs/atom = 487.738 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.261988650441, Press = -1.94136120867175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7590.7057 -7590.7057 -7669.1168 -7669.1168 303.45881 303.45881 24007.087 24007.087 -1667.3771 -1667.3771 16000 -7584.6283 -7584.6283 -7665.5214 -7665.5214 313.06458 313.06458 23980.661 23980.661 1134.7748 1134.7748 Loop time of 37.2124 on 1 procs for 1000 steps with 2000 atoms Performance: 2.322 ns/day, 10.337 hours/ns, 26.873 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.905 | 36.905 | 36.905 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098561 | 0.098561 | 0.098561 | 0.0 | 0.26 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.19181 | 0.19181 | 0.19181 | 0.0 | 0.52 Other | | 0.01714 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973376 ave 973376 max 973376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973376 Ave neighs/atom = 486.688 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.11760145803, Press = -6.6999360931234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7584.6283 -7584.6283 -7665.5214 -7665.5214 313.06458 313.06458 23980.661 23980.661 1134.7748 1134.7748 17000 -7589.4365 -7589.4365 -7668.6838 -7668.6838 306.69523 306.69523 23977.711 23977.711 818.99354 818.99354 Loop time of 33.8169 on 1 procs for 1000 steps with 2000 atoms Performance: 2.555 ns/day, 9.394 hours/ns, 29.571 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.551 | 33.551 | 33.551 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10391 | 0.10391 | 0.10391 | 0.0 | 0.31 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14457 | 0.14457 | 0.14457 | 0.0 | 0.43 Other | | 0.01759 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976314 ave 976314 max 976314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976314 Ave neighs/atom = 488.157 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.131373664712, Press = 4.03253662606148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7589.4365 -7589.4365 -7668.6838 -7668.6838 306.69523 306.69523 23977.711 23977.711 818.99354 818.99354 18000 -7585.0771 -7585.0771 -7664.613 -7664.613 307.8123 307.8123 24023.124 24023.124 -2174.2449 -2174.2449 Loop time of 34.023 on 1 procs for 1000 steps with 2000 atoms Performance: 2.539 ns/day, 9.451 hours/ns, 29.392 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.793 | 33.793 | 33.793 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068902 | 0.068902 | 0.068902 | 0.0 | 0.20 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14342 | 0.14342 | 0.14342 | 0.0 | 0.42 Other | | 0.01796 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975988 ave 975988 max 975988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975988 Ave neighs/atom = 487.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.009018704942, Press = -5.02548087883017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7585.0771 -7585.0771 -7664.613 -7664.613 307.8123 307.8123 24023.124 24023.124 -2174.2449 -2174.2449 19000 -7588.5505 -7588.5505 -7668.387 -7668.387 308.97533 308.97533 23954.74 23954.74 2794.0295 2794.0295 Loop time of 35.1851 on 1 procs for 1000 steps with 2000 atoms Performance: 2.456 ns/day, 9.774 hours/ns, 28.421 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.949 | 34.949 | 34.949 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078823 | 0.078823 | 0.078823 | 0.0 | 0.22 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.13454 | 0.13454 | 0.13454 | 0.0 | 0.38 Other | | 0.02239 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972734 ave 972734 max 972734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972734 Ave neighs/atom = 486.367 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.882718507266, Press = -2.05931925520495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7588.5505 -7588.5505 -7668.387 -7668.387 308.97533 308.97533 23954.74 23954.74 2794.0295 2794.0295 20000 -7585.7618 -7585.7618 -7665.4801 -7665.4801 308.51803 308.51803 24008.475 24008.475 -1086.2799 -1086.2799 Loop time of 32.1295 on 1 procs for 1000 steps with 2000 atoms Performance: 2.689 ns/day, 8.925 hours/ns, 31.124 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.864 | 31.864 | 31.864 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080984 | 0.080984 | 0.080984 | 0.0 | 0.25 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.16682 | 0.16682 | 0.16682 | 0.0 | 0.52 Other | | 0.01735 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978026 ave 978026 max 978026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978026 Ave neighs/atom = 489.013 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.767233936184, Press = 1.3184621126225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7585.7618 -7585.7618 -7665.4801 -7665.4801 308.51803 308.51803 24008.475 24008.475 -1086.2799 -1086.2799 21000 -7586.6297 -7586.6297 -7669.0547 -7669.0547 318.99338 318.99338 24001.51 24001.51 -917.09326 -917.09326 Loop time of 34.2394 on 1 procs for 1000 steps with 2000 atoms Performance: 2.523 ns/day, 9.511 hours/ns, 29.206 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.979 | 33.979 | 33.979 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086631 | 0.086631 | 0.086631 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15651 | 0.15651 | 0.15651 | 0.0 | 0.46 Other | | 0.01745 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973482 ave 973482 max 973482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973482 Ave neighs/atom = 486.741 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.954686225787, Press = -2.65393394455686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7586.6297 -7586.6297 -7669.0547 -7669.0547 318.99338 318.99338 24001.51 24001.51 -917.09326 -917.09326 22000 -7585.2281 -7585.2281 -7667.9074 -7667.9074 319.97737 319.97737 23983.152 23983.152 732.83868 732.83868 Loop time of 35.625 on 1 procs for 1000 steps with 2000 atoms Performance: 2.425 ns/day, 9.896 hours/ns, 28.070 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.359 | 35.359 | 35.359 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068647 | 0.068647 | 0.068647 | 0.0 | 0.19 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.1801 | 0.1801 | 0.1801 | 0.0 | 0.51 Other | | 0.01757 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974432 ave 974432 max 974432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974432 Ave neighs/atom = 487.216 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.99201218057, Press = -1.82099768046444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7585.2281 -7585.2281 -7667.9074 -7667.9074 319.97737 319.97737 23983.152 23983.152 732.83868 732.83868 23000 -7587.672 -7587.672 -7666.1493 -7666.1493 303.71507 303.71507 24000.363 24000.363 -637.97011 -637.97011 Loop time of 33.7881 on 1 procs for 1000 steps with 2000 atoms Performance: 2.557 ns/day, 9.386 hours/ns, 29.596 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.509 | 33.509 | 33.509 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079694 | 0.079694 | 0.079694 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.18228 | 0.18228 | 0.18228 | 0.0 | 0.54 Other | | 0.01723 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975520 ave 975520 max 975520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975520 Ave neighs/atom = 487.76 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.100318744358, Press = -1.13159403803392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7587.672 -7587.672 -7666.1493 -7666.1493 303.71507 303.71507 24000.363 24000.363 -637.97011 -637.97011 24000 -7584.744 -7584.744 -7667.3577 -7667.3577 319.72361 319.72361 23976.358 23976.358 1333.5107 1333.5107 Loop time of 31.8749 on 1 procs for 1000 steps with 2000 atoms Performance: 2.711 ns/day, 8.854 hours/ns, 31.373 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.607 | 31.607 | 31.607 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10856 | 0.10856 | 0.10856 | 0.0 | 0.34 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.1427 | 0.1427 | 0.1427 | 0.0 | 0.45 Other | | 0.01696 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974276 ave 974276 max 974276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974276 Ave neighs/atom = 487.138 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.100165824513, Press = -4.93342453680496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7584.744 -7584.744 -7667.3577 -7667.3577 319.72361 319.72361 23976.358 23976.358 1333.5107 1333.5107 25000 -7586.6326 -7586.6326 -7668.2888 -7668.2888 316.0182 316.0182 23984.522 23984.522 529.67136 529.67136 Loop time of 37.394 on 1 procs for 1000 steps with 2000 atoms Performance: 2.311 ns/day, 10.387 hours/ns, 26.742 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.126 | 37.126 | 37.126 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11551 | 0.11551 | 0.11551 | 0.0 | 0.31 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.13439 | 0.13439 | 0.13439 | 0.0 | 0.36 Other | | 0.01756 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976460 ave 976460 max 976460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976460 Ave neighs/atom = 488.23 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.218507379337, Press = 3.29221849263488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7586.6326 -7586.6326 -7668.2888 -7668.2888 316.0182 316.0182 23984.522 23984.522 529.67136 529.67136 26000 -7581.3399 -7581.3399 -7662.9782 -7662.9782 315.94847 315.94847 24035.361 24035.361 -2667.3175 -2667.3175 Loop time of 37.7892 on 1 procs for 1000 steps with 2000 atoms Performance: 2.286 ns/day, 10.497 hours/ns, 26.463 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.549 | 37.549 | 37.549 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081376 | 0.081376 | 0.081376 | 0.0 | 0.22 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.14152 | 0.14152 | 0.14152 | 0.0 | 0.37 Other | | 0.01743 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975532 ave 975532 max 975532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975532 Ave neighs/atom = 487.766 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.267735530812, Press = -2.87502879034204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7581.3399 -7581.3399 -7662.9782 -7662.9782 315.94847 315.94847 24035.361 24035.361 -2667.3175 -2667.3175 27000 -7588.5451 -7588.5451 -7667.4831 -7667.4831 305.49808 305.49808 23972.036 23972.036 1543.9942 1543.9942 Loop time of 35.0978 on 1 procs for 1000 steps with 2000 atoms Performance: 2.462 ns/day, 9.749 hours/ns, 28.492 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.848 | 34.848 | 34.848 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081942 | 0.081942 | 0.081942 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.14956 | 0.14956 | 0.14956 | 0.0 | 0.43 Other | | 0.01801 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 971876 ave 971876 max 971876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 971876 Ave neighs/atom = 485.938 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.380342722118, Press = -1.69200371662093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7588.5451 -7588.5451 -7667.4831 -7667.4831 305.49808 305.49808 23972.036 23972.036 1543.9942 1543.9942 28000 -7585.2251 -7585.2251 -7667.9845 -7667.9845 320.28727 320.28727 24006.092 24006.092 -1053.7358 -1053.7358 Loop time of 32.1932 on 1 procs for 1000 steps with 2000 atoms Performance: 2.684 ns/day, 8.943 hours/ns, 31.062 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.968 | 31.968 | 31.968 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068838 | 0.068838 | 0.068838 | 0.0 | 0.21 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13894 | 0.13894 | 0.13894 | 0.0 | 0.43 Other | | 0.01744 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976464 ave 976464 max 976464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976464 Ave neighs/atom = 488.232 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.408722549372, Press = 0.751935323857283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7585.2251 -7585.2251 -7667.9845 -7667.9845 320.28727 320.28727 24006.092 24006.092 -1053.7358 -1053.7358 29000 -7586.5336 -7586.5336 -7667.1624 -7667.1624 312.04202 312.04202 23999.85 23999.85 -653.74813 -653.74813 Loop time of 32.0442 on 1 procs for 1000 steps with 2000 atoms Performance: 2.696 ns/day, 8.901 hours/ns, 31.207 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.803 | 31.803 | 31.803 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068691 | 0.068691 | 0.068691 | 0.0 | 0.21 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.15577 | 0.15577 | 0.15577 | 0.0 | 0.49 Other | | 0.01711 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973762 ave 973762 max 973762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973762 Ave neighs/atom = 486.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.340094709829, Press = -3.34004808767243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7586.5336 -7586.5336 -7667.1624 -7667.1624 312.04202 312.04202 23999.85 23999.85 -653.74813 -653.74813 30000 -7582.1561 -7582.1561 -7664.3933 -7664.3933 318.26669 318.26669 23971.476 23971.476 2195.784 2195.784 Loop time of 34.2721 on 1 procs for 1000 steps with 2000 atoms Performance: 2.521 ns/day, 9.520 hours/ns, 29.178 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.008 | 34.008 | 34.008 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081965 | 0.081965 | 0.081965 | 0.0 | 0.24 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.16438 | 0.16438 | 0.16438 | 0.0 | 0.48 Other | | 0.01772 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974610 ave 974610 max 974610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974610 Ave neighs/atom = 487.305 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.402197398513, Press = 0.00844915782384457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7582.1561 -7582.1561 -7664.3933 -7664.3933 318.26669 318.26669 23971.476 23971.476 2195.784 2195.784 31000 -7587.5524 -7587.5524 -7668.9619 -7668.9619 315.06314 315.06314 24020.122 24020.122 -2506.0813 -2506.0813 Loop time of 34.8255 on 1 procs for 1000 steps with 2000 atoms Performance: 2.481 ns/day, 9.674 hours/ns, 28.715 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.532 | 34.532 | 34.532 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080721 | 0.080721 | 0.080721 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18667 | 0.18667 | 0.18667 | 0.0 | 0.54 Other | | 0.02631 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977014 ave 977014 max 977014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977014 Ave neighs/atom = 488.507 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.508493566544, Press = -0.699583924923678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7587.5524 -7587.5524 -7668.9619 -7668.9619 315.06314 315.06314 24020.122 24020.122 -2506.0813 -2506.0813 32000 -7581.0928 -7581.0928 -7664.2522 -7664.2522 321.83565 321.83565 23992.559 23992.559 579.18364 579.18364 Loop time of 46.4922 on 1 procs for 1000 steps with 2000 atoms Performance: 1.858 ns/day, 12.915 hours/ns, 21.509 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.163 | 46.163 | 46.163 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094441 | 0.094441 | 0.094441 | 0.0 | 0.20 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16909 | 0.16909 | 0.16909 | 0.0 | 0.36 Other | | 0.0657 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972678 ave 972678 max 972678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972678 Ave neighs/atom = 486.339 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.529712594992, Press = -3.22981486868067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7581.0928 -7581.0928 -7664.2522 -7664.2522 321.83565 321.83565 23992.559 23992.559 579.18364 579.18364 33000 -7588.0427 -7588.0427 -7667.4576 -7667.4576 307.34391 307.34391 23972.176 23972.176 1486.3345 1486.3345 Loop time of 33.4463 on 1 procs for 1000 steps with 2000 atoms Performance: 2.583 ns/day, 9.291 hours/ns, 29.899 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.19 | 33.19 | 33.19 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085503 | 0.085503 | 0.085503 | 0.0 | 0.26 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15295 | 0.15295 | 0.15295 | 0.0 | 0.46 Other | | 0.01745 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974952 ave 974952 max 974952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974952 Ave neighs/atom = 487.476 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.593947420442, Press = 2.01421342964517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7588.0427 -7588.0427 -7667.4576 -7667.4576 307.34391 307.34391 23972.176 23972.176 1486.3345 1486.3345 34000 -7583.7031 -7583.7031 -7665.5251 -7665.5251 316.65947 316.65947 24047.163 24047.163 -4098.7518 -4098.7518 Loop time of 34.4444 on 1 procs for 1000 steps with 2000 atoms Performance: 2.508 ns/day, 9.568 hours/ns, 29.032 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.183 | 34.183 | 34.183 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088294 | 0.088294 | 0.088294 | 0.0 | 0.26 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.13915 | 0.13915 | 0.13915 | 0.0 | 0.40 Other | | 0.0344 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975892 ave 975892 max 975892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975892 Ave neighs/atom = 487.946 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.628507782022, Press = -2.60169155209309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7583.7031 -7583.7031 -7665.5251 -7665.5251 316.65947 316.65947 24047.163 24047.163 -4098.7518 -4098.7518 35000 -7585.7034 -7585.7034 -7665.6723 -7665.6723 309.48786 309.48786 23954.103 23954.103 3277.3962 3277.3962 Loop time of 36.7953 on 1 procs for 1000 steps with 2000 atoms Performance: 2.348 ns/day, 10.221 hours/ns, 27.177 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.484 | 36.484 | 36.484 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11842 | 0.11842 | 0.11842 | 0.0 | 0.32 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.1757 | 0.1757 | 0.1757 | 0.0 | 0.48 Other | | 0.01745 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 969804 ave 969804 max 969804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969804 Ave neighs/atom = 484.902 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.549038479816, Press = -1.30235702425796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7585.7034 -7585.7034 -7665.6723 -7665.6723 309.48786 309.48786 23954.103 23954.103 3277.3962 3277.3962 36000 -7587.4864 -7587.4864 -7668.07 -7668.07 311.8666 311.8666 23996.606 23996.606 -524.48564 -524.48564 Loop time of 32.8222 on 1 procs for 1000 steps with 2000 atoms Performance: 2.632 ns/day, 9.117 hours/ns, 30.467 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.594 | 32.594 | 32.594 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081154 | 0.081154 | 0.081154 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1301 | 0.1301 | 0.1301 | 0.0 | 0.40 Other | | 0.01725 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978022 ave 978022 max 978022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978022 Ave neighs/atom = 489.011 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.481600985899, Press = 0.160604474071306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7587.4864 -7587.4864 -7668.07 -7668.07 311.8666 311.8666 23996.606 23996.606 -524.48564 -524.48564 37000 -7585.4008 -7585.4008 -7666.3517 -7666.3517 313.28851 313.28851 24003.559 24003.559 -801.11614 -801.11614 Loop time of 36.2717 on 1 procs for 1000 steps with 2000 atoms Performance: 2.382 ns/day, 10.075 hours/ns, 27.570 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.993 | 35.993 | 35.993 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11316 | 0.11316 | 0.11316 | 0.0 | 0.31 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.1257 | 0.1257 | 0.1257 | 0.0 | 0.35 Other | | 0.03941 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974966 ave 974966 max 974966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974966 Ave neighs/atom = 487.483 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.384632403722, Press = -1.68277665989635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7585.4008 -7585.4008 -7666.3517 -7666.3517 313.28851 313.28851 24003.559 24003.559 -801.11614 -801.11614 38000 -7587.0449 -7587.0449 -7668.5196 -7668.5196 315.31536 315.31536 23971.482 23971.482 1463.4632 1463.4632 Loop time of 32.7883 on 1 procs for 1000 steps with 2000 atoms Performance: 2.635 ns/day, 9.108 hours/ns, 30.499 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.571 | 32.571 | 32.571 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068956 | 0.068956 | 0.068956 | 0.0 | 0.21 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13098 | 0.13098 | 0.13098 | 0.0 | 0.40 Other | | 0.01744 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973838 ave 973838 max 973838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973838 Ave neighs/atom = 486.919 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.36939930392, Press = -0.0906964876149272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7587.0449 -7587.0449 -7668.5196 -7668.5196 315.31536 315.31536 23971.482 23971.482 1463.4632 1463.4632 39000 -7585.8234 -7585.8234 -7667.6495 -7667.6495 316.67553 316.67553 24028.554 24028.554 -2933.2164 -2933.2164 Loop time of 34.7999 on 1 procs for 1000 steps with 2000 atoms Performance: 2.483 ns/day, 9.667 hours/ns, 28.736 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.548 | 34.548 | 34.548 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082168 | 0.082168 | 0.082168 | 0.0 | 0.24 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.15185 | 0.15185 | 0.15185 | 0.0 | 0.44 Other | | 0.01762 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976430 ave 976430 max 976430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976430 Ave neighs/atom = 488.215 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.364198892354, Press = 0.461738491135182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7585.8234 -7585.8234 -7667.6495 -7667.6495 316.67553 316.67553 24028.554 24028.554 -2933.2164 -2933.2164 40000 -7589.2865 -7589.2865 -7671.0352 -7671.0352 316.376 316.376 23986.299 23986.299 -148.10601 -148.10601 Loop time of 33.0876 on 1 procs for 1000 steps with 2000 atoms Performance: 2.611 ns/day, 9.191 hours/ns, 30.223 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.837 | 32.837 | 32.837 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10149 | 0.10149 | 0.10149 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13096 | 0.13096 | 0.13096 | 0.0 | 0.40 Other | | 0.01786 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972370 ave 972370 max 972370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972370 Ave neighs/atom = 486.185 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.339161276195, Press = -3.57430763157867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7589.2865 -7589.2865 -7671.0352 -7671.0352 316.376 316.376 23986.299 23986.299 -148.10601 -148.10601 41000 -7583.8028 -7583.8028 -7664.5415 -7664.5415 312.46722 312.46722 23978.357 23978.357 1562.2789 1562.2789 Loop time of 37.8279 on 1 procs for 1000 steps with 2000 atoms Performance: 2.284 ns/day, 10.508 hours/ns, 26.435 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.52 | 37.52 | 37.52 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11929 | 0.11929 | 0.11929 | 0.0 | 0.32 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.17093 | 0.17093 | 0.17093 | 0.0 | 0.45 Other | | 0.01751 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975284 ave 975284 max 975284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975284 Ave neighs/atom = 487.642 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.260479153122, Press = 0.74898486724886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7583.8028 -7583.8028 -7664.5415 -7664.5415 312.46722 312.46722 23978.357 23978.357 1562.2789 1562.2789 42000 -7586.6786 -7586.6786 -7668.4879 -7668.4879 316.61022 316.61022 24008.074 24008.074 -1492.2638 -1492.2638 Loop time of 33.831 on 1 procs for 1000 steps with 2000 atoms Performance: 2.554 ns/day, 9.398 hours/ns, 29.559 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.565 | 33.565 | 33.565 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092877 | 0.092877 | 0.092877 | 0.0 | 0.27 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.15545 | 0.15545 | 0.15545 | 0.0 | 0.46 Other | | 0.01733 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975912 ave 975912 max 975912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975912 Ave neighs/atom = 487.956 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.283005496193, Press = -1.2414964730081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7586.6786 -7586.6786 -7668.4879 -7668.4879 316.61022 316.61022 24008.074 24008.074 -1492.2638 -1492.2638 43000 -7584.5205 -7584.5205 -7667.5535 -7667.5535 321.3465 321.3465 23973.434 23973.434 1598.5297 1598.5297 Loop time of 37.9299 on 1 procs for 1000 steps with 2000 atoms Performance: 2.278 ns/day, 10.536 hours/ns, 26.364 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.675 | 37.675 | 37.675 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083932 | 0.083932 | 0.083932 | 0.0 | 0.22 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15392 | 0.15392 | 0.15392 | 0.0 | 0.41 Other | | 0.01728 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974032 ave 974032 max 974032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974032 Ave neighs/atom = 487.016 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.35364022379, Press = -0.937869904863559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7584.5205 -7584.5205 -7667.5535 -7667.5535 321.3465 321.3465 23973.434 23973.434 1598.5297 1598.5297 44000 -7588.6977 -7588.6977 -7668.0759 -7668.0759 307.20175 307.20175 24000.213 24000.213 -809.26594 -809.26594 Loop time of 34.7201 on 1 procs for 1000 steps with 2000 atoms Performance: 2.488 ns/day, 9.644 hours/ns, 28.802 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.452 | 34.452 | 34.452 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081173 | 0.081173 | 0.081173 | 0.0 | 0.23 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.15401 | 0.15401 | 0.15401 | 0.0 | 0.44 Other | | 0.0328 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975994 ave 975994 max 975994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975994 Ave neighs/atom = 487.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.364585735889, Press = 1.13025747689278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7588.6977 -7588.6977 -7668.0759 -7668.0759 307.20175 307.20175 24000.213 24000.213 -809.26594 -809.26594 45000 -7587.6855 -7587.6855 -7667.5877 -7667.5877 309.2296 309.2296 24012.5 24012.5 -1740.2637 -1740.2637 Loop time of 36.2734 on 1 procs for 1000 steps with 2000 atoms Performance: 2.382 ns/day, 10.076 hours/ns, 27.568 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.02 | 36.02 | 36.02 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091893 | 0.091893 | 0.091893 | 0.0 | 0.25 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.14418 | 0.14418 | 0.14418 | 0.0 | 0.40 Other | | 0.01749 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974282 ave 974282 max 974282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974282 Ave neighs/atom = 487.141 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.297485864181, Press = -3.15072598868966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7587.6855 -7587.6855 -7667.5877 -7667.5877 309.2296 309.2296 24012.5 24012.5 -1740.2637 -1740.2637 46000 -7587.6952 -7587.6952 -7669.0622 -7669.0622 314.89886 314.89886 23951.616 23951.616 3042.4756 3042.4756 Loop time of 32.7084 on 1 procs for 1000 steps with 2000 atoms Performance: 2.642 ns/day, 9.086 hours/ns, 30.573 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.446 | 32.446 | 32.446 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094331 | 0.094331 | 0.094331 | 0.0 | 0.29 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.15108 | 0.15108 | 0.15108 | 0.0 | 0.46 Other | | 0.01721 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973252 ave 973252 max 973252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973252 Ave neighs/atom = 486.626 Neighbor list builds = 0 Dangerous builds = 0 if "${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" 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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 23992.3563385637 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0