# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.607383415102959*${_u_distance} variable latticeconst_converted equal 3.607383415102959*1 lattice fcc ${latticeconst_converted} lattice fcc 3.60738341510296 Lattice spacing in x,y,z = 3.60738 3.60738 3.60738 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.0738 36.0738 36.0738) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00047493 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style bop pair_coeff * * ./SM_784926969362_000-files/b'CCu_v2.bop.table' Cu Reading potential file ./SM_784926969362_000-files/b'CCu_v2.bop.table' with DATE: 2015-07-06 Reading potential file ./SM_784926969362_000-files/b'CCu_v2.bop.table' with DATE: 2015-07-06 comm_modify cutoff 11.5 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 46943.6563417493 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 46943.6563417493/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 46943.6563417493/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 46943.6563417493/(1*1*${_u_distance}) variable V0_metal equal 46943.6563417493/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 46943.6563417493*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 46943.6563417493 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 5.736 ghost atom cutoff = 11.5 binsize = 2.868, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -32929.79 -32929.79 -33091.661 -33091.661 313.15 313.15 46943.656 46943.656 -1955.7357 -1955.7357 1000 -32759.915 -32759.915 -32924.549 -32924.549 318.4955 318.4955 47105.779 47105.779 -3246.6708 -3246.6708 Loop time of 492.418 on 1 procs for 1000 steps with 4000 atoms Performance: 0.175 ns/day, 136.783 hours/ns, 2.031 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 | 491.93 | 491.93 | 491.93 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1436 | 0.1436 | 0.1436 | 0.0 | 0.03 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29908 | 0.29908 | 0.29908 | 0.0 | 0.06 Other | | 0.04517 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -32759.915 -32759.915 -32924.549 -32924.549 318.4955 318.4955 47105.779 47105.779 -3246.6708 -3246.6708 2000 -32767.099 -32767.099 -32929.271 -32929.271 313.73241 313.73241 47066.261 47066.261 1636.1631 1636.1631 Loop time of 385.814 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 107.171 hours/ns, 2.592 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 385.49 | 385.49 | 385.49 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10237 | 0.10237 | 0.10237 | 0.0 | 0.03 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.19694 | 0.19694 | 0.19694 | 0.0 | 0.05 Other | | 0.02464 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284054 ave 284054 max 284054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284054 Ave neighs/atom = 71.0135 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -32767.099 -32767.099 -32929.271 -32929.271 313.73241 313.73241 47066.261 47066.261 1636.1631 1636.1631 3000 -32769.238 -32769.238 -32923.35 -32923.35 298.13999 298.13999 47067.728 47067.728 2096.1508 2096.1508 Loop time of 379.855 on 1 procs for 1000 steps with 4000 atoms Performance: 0.227 ns/day, 105.515 hours/ns, 2.633 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 379.43 | 379.43 | 379.43 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10227 | 0.10227 | 0.10227 | 0.0 | 0.03 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.25004 | 0.25004 | 0.25004 | 0.0 | 0.07 Other | | 0.07468 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286224 ave 286224 max 286224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286224 Ave neighs/atom = 71.556 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -32769.238 -32769.238 -32923.35 -32923.35 298.13999 298.13999 47067.728 47067.728 2096.1508 2096.1508 4000 -32762.995 -32762.995 -32925.038 -32925.038 313.48319 313.48319 47087.801 47087.801 -824.56769 -824.56769 Loop time of 573.129 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 159.202 hours/ns, 1.745 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 572.53 | 572.53 | 572.53 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18237 | 0.18237 | 0.18237 | 0.0 | 0.03 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.37757 | 0.37757 | 0.37757 | 0.0 | 0.07 Other | | 0.03451 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286068 ave 286068 max 286068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286068 Ave neighs/atom = 71.517 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -32762.995 -32762.995 -32925.038 -32925.038 313.48319 313.48319 47087.801 47087.801 -824.56769 -824.56769 5000 -32770.692 -32770.692 -32931.733 -32931.733 311.54563 311.54563 47101.178 47101.178 -3533.4702 -3533.4702 Loop time of 588.174 on 1 procs for 1000 steps with 4000 atoms Performance: 0.147 ns/day, 163.382 hours/ns, 1.700 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 587.69 | 587.69 | 587.69 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12216 | 0.12216 | 0.12216 | 0.0 | 0.02 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.27729 | 0.27729 | 0.27729 | 0.0 | 0.05 Other | | 0.08444 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284988 ave 284988 max 284988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284988 Ave neighs/atom = 71.247 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.87296327302, Press = -202.74044407742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -32770.692 -32770.692 -32931.733 -32931.733 311.54563 311.54563 47101.178 47101.178 -3533.4702 -3533.4702 6000 -32763.187 -32763.187 -32928.061 -32928.061 318.95924 318.95924 47033.399 47033.399 6520.3978 6520.3978 Loop time of 586.737 on 1 procs for 1000 steps with 4000 atoms Performance: 0.147 ns/day, 162.982 hours/ns, 1.704 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 586.22 | 586.22 | 586.22 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14176 | 0.14176 | 0.14176 | 0.0 | 0.02 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.33214 | 0.33214 | 0.33214 | 0.0 | 0.06 Other | | 0.04449 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284966 ave 284966 max 284966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284966 Ave neighs/atom = 71.2415 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.945437947036, Press = -57.6643181572459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -32763.187 -32763.187 -32928.061 -32928.061 318.95924 318.95924 47033.399 47033.399 6520.3978 6520.3978 7000 -32768.405 -32768.405 -32931.006 -32931.006 314.56372 314.56372 47102.04 47102.04 -3539.399 -3539.399 Loop time of 587.046 on 1 procs for 1000 steps with 4000 atoms Performance: 0.147 ns/day, 163.068 hours/ns, 1.703 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 586.47 | 586.47 | 586.47 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16252 | 0.16252 | 0.16252 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38448 | 0.38448 | 0.38448 | 0.0 | 0.07 Other | | 0.02446 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287572 ave 287572 max 287572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287572 Ave neighs/atom = 71.893 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.828728864394, Press = -42.5883632708504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -32768.405 -32768.405 -32931.006 -32931.006 314.56372 314.56372 47102.04 47102.04 -3539.399 -3539.399 8000 -32771.841 -32771.841 -32932.583 -32932.583 310.96685 310.96685 47058.032 47058.032 2377.139 2377.139 Loop time of 663.671 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 184.353 hours/ns, 1.507 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 662.94 | 662.94 | 662.94 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24041 | 0.24041 | 0.24041 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44631 | 0.44631 | 0.44631 | 0.0 | 0.07 Other | | 0.04453 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285152 ave 285152 max 285152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285152 Ave neighs/atom = 71.288 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.848859289002, Press = -7.04574480373151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -32771.841 -32771.841 -32932.583 -32932.583 310.96685 310.96685 47058.032 47058.032 2377.139 2377.139 9000 -32764.736 -32764.736 -32927.613 -32927.613 315.09669 315.09669 47087.696 47087.696 -1087.2105 -1087.2105 Loop time of 656.047 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 182.235 hours/ns, 1.524 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 655.44 | 655.44 | 655.44 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15657 | 0.15657 | 0.15657 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40335 | 0.40335 | 0.40335 | 0.0 | 0.06 Other | | 0.04459 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286668 ave 286668 max 286668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286668 Ave neighs/atom = 71.667 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.422485167824, Press = -26.9592432457958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -32764.736 -32764.736 -32927.613 -32927.613 315.09669 315.09669 47087.696 47087.696 -1087.2105 -1087.2105 10000 -32769.45 -32769.45 -32930.488 -32930.488 311.53846 311.53846 47084.397 47084.397 -1024.2556 -1024.2556 Loop time of 640.713 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.976 hours/ns, 1.561 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 640.03 | 640.03 | 640.03 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22057 | 0.22057 | 0.22057 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41202 | 0.41202 | 0.41202 | 0.0 | 0.06 Other | | 0.04687 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285314 ave 285314 max 285314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285314 Ave neighs/atom = 71.3285 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.330567689323, Press = -4.82169727973545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -32769.45 -32769.45 -32930.488 -32930.488 311.53846 311.53846 47084.397 47084.397 -1024.2556 -1024.2556 11000 -32763.768 -32763.768 -32928.779 -32928.779 319.2251 319.2251 47068.702 47068.702 1480.6419 1480.6419 Loop time of 643.336 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 178.704 hours/ns, 1.554 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 642.67 | 642.67 | 642.67 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18153 | 0.18153 | 0.18153 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45711 | 0.45711 | 0.45711 | 0.0 | 0.07 Other | | 0.02419 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285428 ave 285428 max 285428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285428 Ave neighs/atom = 71.357 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.369976797344, Press = -14.3308991745786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -32763.768 -32763.768 -32928.779 -32928.779 319.2251 319.2251 47068.702 47068.702 1480.6419 1480.6419 12000 -32768.654 -32768.654 -32927.985 -32927.985 308.23765 308.23765 47087.497 47087.497 -1165.5717 -1165.5717 Loop time of 721.653 on 1 procs for 1000 steps with 4000 atoms Performance: 0.120 ns/day, 200.459 hours/ns, 1.386 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 720.91 | 720.91 | 720.91 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18189 | 0.18189 | 0.18189 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49174 | 0.49174 | 0.49174 | 0.0 | 0.07 Other | | 0.0649 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286228 ave 286228 max 286228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286228 Ave neighs/atom = 71.557 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.342459899978, Press = -7.65120933235343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -32768.654 -32768.654 -32927.985 -32927.985 308.23765 308.23765 47087.497 47087.497 -1165.5717 -1165.5717 13000 -32772.031 -32772.031 -32929.262 -32929.262 304.17408 304.17408 47067.615 47067.615 1399.9424 1399.9424 Loop time of 780.15 on 1 procs for 1000 steps with 4000 atoms Performance: 0.111 ns/day, 216.708 hours/ns, 1.282 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 779.26 | 779.26 | 779.26 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25849 | 0.25849 | 0.25849 | 0.0 | 0.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.52135 | 0.52135 | 0.52135 | 0.0 | 0.07 Other | | 0.1105 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285574 ave 285574 max 285574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285574 Ave neighs/atom = 71.3935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.428005102968, Press = -8.59781376065792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -32772.031 -32772.031 -32929.262 -32929.262 304.17408 304.17408 47067.615 47067.615 1399.9424 1399.9424 14000 -32765.802 -32765.802 -32931.925 -32931.925 321.37547 321.37547 47091.828 47091.828 -2131.4566 -2131.4566 Loop time of 775.897 on 1 procs for 1000 steps with 4000 atoms Performance: 0.111 ns/day, 215.527 hours/ns, 1.289 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 775.23 | 775.23 | 775.23 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28157 | 0.28157 | 0.28157 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36162 | 0.36162 | 0.36162 | 0.0 | 0.05 Other | | 0.02404 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286410 ave 286410 max 286410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286410 Ave neighs/atom = 71.6025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.30277391906, Press = -6.4542146237646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -32765.802 -32765.802 -32931.925 -32931.925 321.37547 321.37547 47091.828 47091.828 -2131.4566 -2131.4566 15000 -32773.665 -32773.665 -32932.773 -32932.773 307.80577 307.80577 47045.36 47045.36 4086.2796 4086.2796 Loop time of 745.088 on 1 procs for 1000 steps with 4000 atoms Performance: 0.116 ns/day, 206.969 hours/ns, 1.342 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 744.25 | 744.25 | 744.25 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18198 | 0.18198 | 0.18198 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.52896 | 0.52896 | 0.52896 | 0.0 | 0.07 Other | | 0.1243 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285710 ave 285710 max 285710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285710 Ave neighs/atom = 71.4275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.282261167538, Press = -3.91132369163898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -32773.665 -32773.665 -32932.773 -32932.773 307.80577 307.80577 47045.36 47045.36 4086.2796 4086.2796 16000 -32765.186 -32765.186 -32930.121 -32930.121 319.07843 319.07843 47105.511 47105.511 -3843.6917 -3843.6917 Loop time of 674.659 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 187.405 hours/ns, 1.482 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 674.01 | 674.01 | 674.01 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21196 | 0.21196 | 0.21196 | 0.0 | 0.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.40046 | 0.40046 | 0.40046 | 0.0 | 0.06 Other | | 0.03405 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287220 ave 287220 max 287220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287220 Ave neighs/atom = 71.805 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.240163722868, Press = -10.7340452837805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -32765.186 -32765.186 -32930.121 -32930.121 319.07843 319.07843 47105.511 47105.511 -3843.6917 -3843.6917 17000 -32767.05 -32767.05 -32927.302 -32927.302 310.01975 310.01975 47074.387 47074.387 753.56874 753.56874 Loop time of 627.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 174.386 hours/ns, 1.593 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 627.18 | 627.18 | 627.18 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14168 | 0.14168 | 0.14168 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39092 | 0.39092 | 0.39092 | 0.0 | 0.06 Other | | 0.08152 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284882 ave 284882 max 284882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284882 Ave neighs/atom = 71.2205 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.267670057085, Press = -1.51750246513433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -32767.05 -32767.05 -32927.302 -32927.302 310.01975 310.01975 47074.387 47074.387 753.56874 753.56874 18000 -32765.527 -32765.527 -32927.731 -32927.731 313.79369 313.79369 47068.456 47068.456 1563.8873 1563.8873 Loop time of 603.344 on 1 procs for 1000 steps with 4000 atoms Performance: 0.143 ns/day, 167.596 hours/ns, 1.657 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 602.68 | 602.68 | 602.68 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17525 | 0.17525 | 0.17525 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38096 | 0.38096 | 0.38096 | 0.0 | 0.06 Other | | 0.1094 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286238 ave 286238 max 286238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286238 Ave neighs/atom = 71.5595 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.379544264698, Press = -6.48829529399849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -32765.527 -32765.527 -32927.731 -32927.731 313.79369 313.79369 47068.456 47068.456 1563.8873 1563.8873 19000 -32767.091 -32767.091 -32931.206 -32931.206 317.49239 317.49239 47090.029 47090.029 -1827.6287 -1827.6287 Loop time of 600.847 on 1 procs for 1000 steps with 4000 atoms Performance: 0.144 ns/day, 166.902 hours/ns, 1.664 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 600.33 | 600.33 | 600.33 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18342 | 0.18342 | 0.18342 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27052 | 0.27052 | 0.27052 | 0.0 | 0.05 Other | | 0.06427 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286098 ave 286098 max 286098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286098 Ave neighs/atom = 71.5245 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.507000351929, Press = -5.3749744671857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -32767.091 -32767.091 -32931.206 -32931.206 317.49239 317.49239 47090.029 47090.029 -1827.6287 -1827.6287 20000 -32768.859 -32768.859 -32928.557 -32928.557 308.94759 308.94759 47072.919 47072.919 776.40792 776.40792 Loop time of 647.895 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 179.971 hours/ns, 1.543 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 647.29 | 647.29 | 647.29 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20222 | 0.20222 | 0.20222 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34227 | 0.34227 | 0.34227 | 0.0 | 0.05 Other | | 0.0644 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286076 ave 286076 max 286076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286076 Ave neighs/atom = 71.519 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.671812674478, Press = -3.91994654674092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -32768.859 -32768.859 -32928.557 -32928.557 308.94759 308.94759 47072.919 47072.919 776.40792 776.40792 21000 -32765.542 -32765.542 -32928.741 -32928.741 315.72027 315.72027 47076.211 47076.211 381.62001 381.62001 Loop time of 592.891 on 1 procs for 1000 steps with 4000 atoms Performance: 0.146 ns/day, 164.692 hours/ns, 1.687 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 592.34 | 592.34 | 592.34 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12103 | 0.12103 | 0.12103 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38321 | 0.38321 | 0.38321 | 0.0 | 0.06 Other | | 0.04427 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286046 ave 286046 max 286046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286046 Ave neighs/atom = 71.5115 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.688478491084, Press = -4.28948404874594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -32765.542 -32765.542 -32928.741 -32928.741 315.72027 315.72027 47076.211 47076.211 381.62001 381.62001 22000 -32766.956 -32766.956 -32926.665 -32926.665 308.96789 308.96789 47081.551 47081.551 -193.49327 -193.49327 Loop time of 686.828 on 1 procs for 1000 steps with 4000 atoms Performance: 0.126 ns/day, 190.786 hours/ns, 1.456 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 686.28 | 686.28 | 686.28 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1219 | 0.1219 | 0.1219 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35921 | 0.35921 | 0.35921 | 0.0 | 0.05 Other | | 0.06445 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286244 ave 286244 max 286244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286244 Ave neighs/atom = 71.561 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.592126926183, Press = -3.17823574507425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -32766.956 -32766.956 -32926.665 -32926.665 308.96789 308.96789 47081.551 47081.551 -193.49327 -193.49327 23000 -32770.919 -32770.919 -32930.2 -32930.2 308.13929 308.13929 47061.037 47061.037 2229.3738 2229.3738 Loop time of 698.505 on 1 procs for 1000 steps with 4000 atoms Performance: 0.124 ns/day, 194.029 hours/ns, 1.432 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 697.91 | 697.91 | 697.91 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19249 | 0.19249 | 0.19249 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.34261 | 0.34261 | 0.34261 | 0.0 | 0.05 Other | | 0.06453 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285650 ave 285650 max 285650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285650 Ave neighs/atom = 71.4125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.562412253191, Press = -4.13635459835682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -32770.919 -32770.919 -32930.2 -32930.2 308.13929 308.13929 47061.037 47061.037 2229.3738 2229.3738 24000 -32766.318 -32766.318 -32929.895 -32929.895 316.45101 316.45101 47105.035 47105.035 -3779.2204 -3779.2204 Loop time of 533.035 on 1 procs for 1000 steps with 4000 atoms Performance: 0.162 ns/day, 148.065 hours/ns, 1.876 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 532.65 | 532.65 | 532.65 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10421 | 0.10421 | 0.10421 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25623 | 0.25623 | 0.25623 | 0.0 | 0.05 Other | | 0.02496 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286538 ave 286538 max 286538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286538 Ave neighs/atom = 71.6345 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.517558611532, Press = -4.71171684156688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -32766.318 -32766.318 -32929.895 -32929.895 316.45101 316.45101 47105.035 47105.035 -3779.2204 -3779.2204 25000 -32768.243 -32768.243 -32930.224 -32930.224 313.36357 313.36357 47063.702 47063.702 1899.1941 1899.1941 Loop time of 647.192 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 179.776 hours/ns, 1.545 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 646.46 | 646.46 | 646.46 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17207 | 0.17207 | 0.17207 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50278 | 0.50278 | 0.50278 | 0.0 | 0.08 Other | | 0.05856 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285350 ave 285350 max 285350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285350 Ave neighs/atom = 71.3375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.549628268656, Press = -0.41899696602383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -32768.243 -32768.243 -32930.224 -32930.224 313.36357 313.36357 47063.702 47063.702 1899.1941 1899.1941 26000 -32761.406 -32761.406 -32927.025 -32927.025 320.40111 320.40111 47076.532 47076.532 600.99139 600.99139 Loop time of 724 on 1 procs for 1000 steps with 4000 atoms Performance: 0.119 ns/day, 201.111 hours/ns, 1.381 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 723.11 | 723.11 | 723.11 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35436 | 0.35436 | 0.35436 | 0.0 | 0.05 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45408 | 0.45408 | 0.45408 | 0.0 | 0.06 Other | | 0.08457 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286212 ave 286212 max 286212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286212 Ave neighs/atom = 71.553 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.631666270649, Press = -5.69636509809106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -32761.406 -32761.406 -32927.025 -32927.025 320.40111 320.40111 47076.532 47076.532 600.99139 600.99139 27000 -32769.34 -32769.34 -32930.889 -32930.889 312.52874 312.52874 47086.2 47086.2 -1338.7408 -1338.7408 Loop time of 849.39 on 1 procs for 1000 steps with 4000 atoms Performance: 0.102 ns/day, 235.942 hours/ns, 1.177 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 848.7 | 848.7 | 848.7 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23355 | 0.23355 | 0.23355 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41682 | 0.41682 | 0.41682 | 0.0 | 0.05 Other | | 0.03496 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285508 ave 285508 max 285508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285508 Ave neighs/atom = 71.377 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.683617851787, Press = -2.6809306234817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -32769.34 -32769.34 -32930.889 -32930.889 312.52874 312.52874 47086.2 47086.2 -1338.7408 -1338.7408 28000 -32764.887 -32764.887 -32926.511 -32926.511 312.67143 312.67143 47071.776 47071.776 1259.5381 1259.5381 Loop time of 777.106 on 1 procs for 1000 steps with 4000 atoms Performance: 0.111 ns/day, 215.863 hours/ns, 1.287 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 776.36 | 776.36 | 776.36 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22255 | 0.22255 | 0.22255 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46005 | 0.46005 | 0.46005 | 0.0 | 0.06 Other | | 0.06453 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285652 ave 285652 max 285652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285652 Ave neighs/atom = 71.413 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.670074974457, Press = -2.70060958420511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -32764.887 -32764.887 -32926.511 -32926.511 312.67143 312.67143 47071.776 47071.776 1259.5381 1259.5381 29000 -32769.127 -32769.127 -32929.851 -32929.851 310.92996 310.92996 47083.112 47083.112 -787.10477 -787.10477 Loop time of 708.675 on 1 procs for 1000 steps with 4000 atoms Performance: 0.122 ns/day, 196.854 hours/ns, 1.411 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 707.92 | 707.92 | 707.92 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18252 | 0.18252 | 0.18252 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48554 | 0.48554 | 0.48554 | 0.0 | 0.07 Other | | 0.08483 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286148 ave 286148 max 286148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286148 Ave neighs/atom = 71.537 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.62940375489, Press = -3.03652276514424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -32769.127 -32769.127 -32929.851 -32929.851 310.92996 310.92996 47083.112 47083.112 -787.10477 -787.10477 30000 -32771.341 -32771.341 -32931.954 -32931.954 310.71702 310.71702 47070.699 47070.699 694.89973 694.89973 Loop time of 702.148 on 1 procs for 1000 steps with 4000 atoms Performance: 0.123 ns/day, 195.041 hours/ns, 1.424 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 701.49 | 701.49 | 701.49 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25359 | 0.25359 | 0.25359 | 0.0 | 0.04 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.33909 | 0.33909 | 0.33909 | 0.0 | 0.05 Other | | 0.06487 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285800 ave 285800 max 285800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285800 Ave neighs/atom = 71.45 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.656859905657, Press = -1.39909735597378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -32771.341 -32771.341 -32931.954 -32931.954 310.71702 310.71702 47070.699 47070.699 694.89973 694.89973 31000 -32766.687 -32766.687 -32930.228 -32930.228 316.38076 316.38076 47069.535 47069.535 1148.1525 1148.1525 Loop time of 672.528 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 186.813 hours/ns, 1.487 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 671.8 | 671.8 | 671.8 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17366 | 0.17366 | 0.17366 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.51531 | 0.51531 | 0.51531 | 0.0 | 0.08 Other | | 0.03479 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286562 ave 286562 max 286562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286562 Ave neighs/atom = 71.6405 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.587966863307, Press = -4.19316294888037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -32766.687 -32766.687 -32930.228 -32930.228 316.38076 316.38076 47069.535 47069.535 1148.1525 1148.1525 32000 -32770.284 -32770.284 -32928.793 -32928.793 306.64572 306.64572 47096.195 47096.195 -2511.2809 -2511.2809 Loop time of 619.571 on 1 procs for 1000 steps with 4000 atoms Performance: 0.139 ns/day, 172.103 hours/ns, 1.614 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 618.97 | 618.97 | 618.97 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16325 | 0.16325 | 0.16325 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35546 | 0.35546 | 0.35546 | 0.0 | 0.06 Other | | 0.08219 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286162 ave 286162 max 286162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286162 Ave neighs/atom = 71.5405 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.600101753652, Press = -2.226045331758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -32770.284 -32770.284 -32928.793 -32928.793 306.64572 306.64572 47096.195 47096.195 -2511.2809 -2511.2809 33000 -32764.117 -32764.117 -32927.218 -32927.218 315.53061 315.53061 47055.642 47055.642 3458.9476 3458.9476 Loop time of 593.861 on 1 procs for 1000 steps with 4000 atoms Performance: 0.145 ns/day, 164.961 hours/ns, 1.684 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 593.17 | 593.17 | 593.17 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19306 | 0.19306 | 0.19306 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41372 | 0.41372 | 0.41372 | 0.0 | 0.07 Other | | 0.08473 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285590 ave 285590 max 285590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285590 Ave neighs/atom = 71.3975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.543063472791, Press = -1.92287099956404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -32764.117 -32764.117 -32927.218 -32927.218 315.53061 315.53061 47055.642 47055.642 3458.9476 3458.9476 34000 -32768.712 -32768.712 -32930.635 -32930.635 313.25073 313.25073 47106.135 47106.135 -4056.558 -4056.558 Loop time of 524.172 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.603 hours/ns, 1.908 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 523.54 | 523.54 | 523.54 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22255 | 0.22255 | 0.22255 | 0.0 | 0.04 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.38326 | 0.38326 | 0.38326 | 0.0 | 0.07 Other | | 0.0245 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286536 ave 286536 max 286536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286536 Ave neighs/atom = 71.634 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.566060318061, Press = -4.1976245965739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -32768.712 -32768.712 -32930.635 -32930.635 313.25073 313.25073 47106.135 47106.135 -4056.558 -4056.558 35000 -32765.331 -32765.331 -32929.679 -32929.679 317.94197 317.94197 47070.546 47070.546 1034.4683 1034.4683 Loop time of 536.022 on 1 procs for 1000 steps with 4000 atoms Performance: 0.161 ns/day, 148.895 hours/ns, 1.866 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 535.45 | 535.45 | 535.45 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12213 | 0.12213 | 0.12213 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38503 | 0.38503 | 0.38503 | 0.0 | 0.07 Other | | 0.06488 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285168 ave 285168 max 285168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285168 Ave neighs/atom = 71.292 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.555592369944, Press = 0.713192068163977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -32765.331 -32765.331 -32929.679 -32929.679 317.94197 317.94197 47070.546 47070.546 1034.4683 1034.4683 36000 -32770.849 -32770.849 -32929.932 -32929.932 307.75764 307.75764 47069.94 47069.94 988.8943 988.8943 Loop time of 647.436 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 179.843 hours/ns, 1.545 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 646.86 | 646.86 | 646.86 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16313 | 0.16313 | 0.16313 | 0.0 | 0.03 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.36437 | 0.36437 | 0.36437 | 0.0 | 0.06 Other | | 0.04461 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285876 ave 285876 max 285876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285876 Ave neighs/atom = 71.469 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.529344554241, Press = -3.12097996124827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -32770.849 -32770.849 -32929.932 -32929.932 307.75764 307.75764 47069.94 47069.94 988.8943 988.8943 37000 -32763.489 -32763.489 -32925.982 -32925.982 314.35303 314.35303 47091.866 47091.866 -1481.6989 -1481.6989 Loop time of 653.285 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 181.468 hours/ns, 1.531 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 652.69 | 652.69 | 652.69 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17258 | 0.17258 | 0.17258 | 0.0 | 0.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38063 | 0.38063 | 0.38063 | 0.0 | 0.06 Other | | 0.04438 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286430 ave 286430 max 286430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286430 Ave neighs/atom = 71.6075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.549222863734, Press = -1.59919731753771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -32763.489 -32763.489 -32925.982 -32925.982 314.35303 314.35303 47091.866 47091.866 -1481.6989 -1481.6989 38000 -32770.476 -32770.476 -32927.89 -32927.89 304.52802 304.52802 47059.822 47059.822 2645.3338 2645.3338 Loop time of 548.961 on 1 procs for 1000 steps with 4000 atoms Performance: 0.157 ns/day, 152.489 hours/ns, 1.822 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 548.41 | 548.41 | 548.41 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18217 | 0.18217 | 0.18217 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.31941 | 0.31941 | 0.31941 | 0.0 | 0.06 Other | | 0.04471 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285394 ave 285394 max 285394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285394 Ave neighs/atom = 71.3485 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.515247752795, Press = -2.15514626149375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -32770.476 -32770.476 -32927.89 -32927.89 304.52802 304.52802 47059.822 47059.822 2645.3338 2645.3338 39000 -32768.27 -32768.27 -32926.956 -32926.956 306.98987 306.98987 47108.531 47108.531 -3949.8828 -3949.8828 Loop time of 509.497 on 1 procs for 1000 steps with 4000 atoms Performance: 0.170 ns/day, 141.527 hours/ns, 1.963 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.97 | 508.97 | 508.97 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21287 | 0.21287 | 0.21287 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25297 | 0.25297 | 0.25297 | 0.0 | 0.05 Other | | 0.06472 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286576 ave 286576 max 286576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286576 Ave neighs/atom = 71.644 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.513421250706, Press = -3.24621020454512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -32768.27 -32768.27 -32926.956 -32926.956 306.98987 306.98987 47108.531 47108.531 -3949.8828 -3949.8828 40000 -32763.771 -32763.771 -32927.351 -32927.351 316.45509 316.45509 47057.449 47057.449 3195.7479 3195.7479 Loop time of 676.743 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 187.984 hours/ns, 1.478 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 676.13 | 676.13 | 676.13 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20385 | 0.20385 | 0.20385 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.367 | 0.367 | 0.367 | 0.0 | 0.05 Other | | 0.0463 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285078 ave 285078 max 285078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285078 Ave neighs/atom = 71.2695 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.486703639754, Press = 0.559188322949767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -32763.771 -32763.771 -32927.351 -32927.351 316.45509 316.45509 47057.449 47057.449 3195.7479 3195.7479 41000 -32767.169 -32767.169 -32929.132 -32929.132 313.32706 313.32706 47076.771 47076.771 217.82949 217.82949 Loop time of 787.956 on 1 procs for 1000 steps with 4000 atoms Performance: 0.110 ns/day, 218.877 hours/ns, 1.269 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 787.06 | 787.06 | 787.06 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37813 | 0.37813 | 0.37813 | 0.0 | 0.05 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.495 | 0.495 | 0.495 | 0.0 | 0.06 Other | | 0.02456 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286578 ave 286578 max 286578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286578 Ave neighs/atom = 71.6445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.50746497103, Press = -2.52402998042105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -32767.169 -32767.169 -32929.132 -32929.132 313.32706 313.32706 47076.771 47076.771 217.82949 217.82949 42000 -32762.673 -32762.673 -32924.625 -32924.625 313.30731 313.30731 47090.728 47090.728 -1152.3811 -1152.3811 Loop time of 742.502 on 1 procs for 1000 steps with 4000 atoms Performance: 0.116 ns/day, 206.251 hours/ns, 1.347 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 741.74 | 741.74 | 741.74 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22427 | 0.22427 | 0.22427 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.47101 | 0.47101 | 0.47101 | 0.0 | 0.06 Other | | 0.06469 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285738 ave 285738 max 285738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285738 Ave neighs/atom = 71.4345 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.531402520009, Press = -1.26543555651735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -32762.673 -32762.673 -32924.625 -32924.625 313.30731 313.30731 47090.728 47090.728 -1152.3811 -1152.3811 43000 -32769.657 -32769.657 -32932.062 -32932.062 314.18507 314.18507 47062.397 47062.397 1879.5706 1879.5706 Loop time of 656.406 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 182.335 hours/ns, 1.523 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 655.74 | 655.74 | 655.74 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2147 | 0.2147 | 0.2147 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40499 | 0.40499 | 0.40499 | 0.0 | 0.06 Other | | 0.04536 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285044 ave 285044 max 285044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285044 Ave neighs/atom = 71.261 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.498962383776, Press = -1.62266180532422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -32769.657 -32769.657 -32932.062 -32932.062 314.18507 314.18507 47062.397 47062.397 1879.5706 1879.5706 44000 -32767.114 -32767.114 -32928.611 -32928.611 312.42683 312.42683 47108.456 47108.456 -4116.217 -4116.217 Loop time of 598.747 on 1 procs for 1000 steps with 4000 atoms Performance: 0.144 ns/day, 166.319 hours/ns, 1.670 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 598.09 | 598.09 | 598.09 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27466 | 0.27466 | 0.27466 | 0.0 | 0.05 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35564 | 0.35564 | 0.35564 | 0.0 | 0.06 Other | | 0.02502 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286574 ave 286574 max 286574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286574 Ave neighs/atom = 71.6435 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.504883444911, Press = -2.83073623621194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -32767.114 -32767.114 -32928.611 -32928.611 312.42683 312.42683 47108.456 47108.456 -4116.217 -4116.217 45000 -32764.527 -32764.527 -32924.461 -32924.461 309.40272 309.40272 47060.234 47060.234 3106.5918 3106.5918 Loop time of 674.832 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 187.453 hours/ns, 1.482 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 674.24 | 674.24 | 674.24 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14374 | 0.14374 | 0.14374 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36136 | 0.36136 | 0.36136 | 0.0 | 0.05 Other | | 0.08482 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285120 ave 285120 max 285120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285120 Ave neighs/atom = 71.28 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.508660719336, Press = 0.323131709875818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -32764.527 -32764.527 -32924.461 -32924.461 309.40272 309.40272 47060.234 47060.234 3106.5918 3106.5918 46000 -32772.918 -32772.918 -32931.829 -32931.829 307.42528 307.42528 47073.648 47073.648 242.89326 242.89326 Loop time of 661.943 on 1 procs for 1000 steps with 4000 atoms Performance: 0.131 ns/day, 183.873 hours/ns, 1.511 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 661.28 | 661.28 | 661.28 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20336 | 0.20336 | 0.20336 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39168 | 0.39168 | 0.39168 | 0.0 | 0.06 Other | | 0.06452 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286078 ave 286078 max 286078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286078 Ave neighs/atom = 71.5195 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.484732985018, Press = -2.28298340153996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -32772.918 -32772.918 -32931.829 -32931.829 307.42528 307.42528 47073.648 47073.648 242.89326 242.89326 47000 -32764.725 -32764.725 -32927.72 -32927.72 315.32385 315.32385 47082.73 47082.73 -383.73369 -383.73369 Loop time of 649.916 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.532 hours/ns, 1.539 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 649.27 | 649.27 | 649.27 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18303 | 0.18303 | 0.18303 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33512 | 0.33512 | 0.33512 | 0.0 | 0.05 Other | | 0.1249 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286532 ave 286532 max 286532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286532 Ave neighs/atom = 71.633 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.490666600865, Press = -1.43528078195387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -32764.725 -32764.725 -32927.72 -32927.72 315.32385 315.32385 47082.73 47082.73 -383.73369 -383.73369 48000 -32772.247 -32772.247 -32930.379 -32930.379 305.91772 305.91772 47070.849 47070.849 821.87578 821.87578 Loop time of 645.948 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 179.430 hours/ns, 1.548 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 645.28 | 645.28 | 645.28 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22333 | 0.22333 | 0.22333 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42248 | 0.42248 | 0.42248 | 0.0 | 0.07 Other | | 0.02479 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285598 ave 285598 max 285598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285598 Ave neighs/atom = 71.3995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.467630747191, Press = -1.62558758089574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -32772.247 -32772.247 -32930.379 -32930.379 305.91772 305.91772 47070.849 47070.849 821.87578 821.87578 49000 -32763.34 -32763.34 -32927.814 -32927.814 318.18483 318.18483 47085.479 47085.479 -754.26524 -754.26524 Loop time of 659.241 on 1 procs for 1000 steps with 4000 atoms Performance: 0.131 ns/day, 183.122 hours/ns, 1.517 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 658.52 | 658.52 | 658.52 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24334 | 0.24334 | 0.24334 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.40176 | 0.40176 | 0.40176 | 0.0 | 0.06 Other | | 0.07473 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286374 ave 286374 max 286374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286374 Ave neighs/atom = 71.5935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.469468857324, Press = -1.57104741485139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -32763.34 -32763.34 -32927.814 -32927.814 318.18483 318.18483 47085.479 47085.479 -754.26524 -754.26524 50000 -32768.772 -32768.772 -32926.602 -32926.602 305.33175 305.33175 47076.807 47076.807 452.66369 452.66369 Loop time of 763.595 on 1 procs for 1000 steps with 4000 atoms Performance: 0.113 ns/day, 212.110 hours/ns, 1.310 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 762.66 | 762.66 | 762.66 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24188 | 0.24188 | 0.24188 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.59093 | 0.59093 | 0.59093 | 0.0 | 0.08 Other | | 0.1009 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285964 ave 285964 max 285964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285964 Ave neighs/atom = 71.491 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.481893254338, Press = -1.3679791402444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -32768.772 -32768.772 -32926.602 -32926.602 305.33175 305.33175 47076.807 47076.807 452.66369 452.66369 51000 -32763.501 -32763.501 -32927.176 -32927.176 316.63888 316.63888 47072.22 47072.22 1134.6224 1134.6224 Loop time of 741.822 on 1 procs for 1000 steps with 4000 atoms Performance: 0.116 ns/day, 206.062 hours/ns, 1.348 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 741.03 | 741.03 | 741.03 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23202 | 0.23202 | 0.23202 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.49109 | 0.49109 | 0.49109 | 0.0 | 0.07 Other | | 0.06456 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285376 ave 285376 max 285376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285376 Ave neighs/atom = 71.344 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.484143927658, Press = -1.32761316891302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -32763.501 -32763.501 -32927.176 -32927.176 316.63888 316.63888 47072.22 47072.22 1134.6224 1134.6224 52000 -32768.604 -32768.604 -32930.632 -32930.632 313.45277 313.45277 47086.533 47086.533 -1300.4084 -1300.4084 Loop time of 653.64 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 181.567 hours/ns, 1.530 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 652.93 | 652.93 | 652.93 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28473 | 0.28473 | 0.28473 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39269 | 0.39269 | 0.39269 | 0.0 | 0.06 Other | | 0.03498 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285992 ave 285992 max 285992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285992 Ave neighs/atom = 71.498 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.46480639266, Press = -1.47834391249843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -32768.604 -32768.604 -32930.632 -32930.632 313.45277 313.45277 47086.533 47086.533 -1300.4084 -1300.4084 53000 -32767.16 -32767.16 -32929.616 -32929.616 314.2809 314.2809 47068.865 47068.865 1280.3324 1280.3324 Loop time of 690.689 on 1 procs for 1000 steps with 4000 atoms Performance: 0.125 ns/day, 191.858 hours/ns, 1.448 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 689.91 | 689.91 | 689.91 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24058 | 0.24058 | 0.24058 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47275 | 0.47275 | 0.47275 | 0.0 | 0.07 Other | | 0.06664 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285630 ave 285630 max 285630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285630 Ave neighs/atom = 71.4075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.458914125638, Press = -0.999193124236653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -32767.16 -32767.16 -32929.616 -32929.616 314.2809 314.2809 47068.865 47068.865 1280.3324 1280.3324 54000 -32767.517 -32767.517 -32928.552 -32928.552 311.53411 311.53411 47082.547 47082.547 -523.3912 -523.3912 Loop time of 669.951 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 186.098 hours/ns, 1.493 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 669.09 | 669.09 | 669.09 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22824 | 0.22824 | 0.22824 | 0.0 | 0.03 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.52906 | 0.52906 | 0.52906 | 0.0 | 0.08 Other | | 0.1064 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286120 ave 286120 max 286120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286120 Ave neighs/atom = 71.53 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.428600736186, Press = -2.39495850378657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -32767.517 -32767.517 -32928.552 -32928.552 311.53411 311.53411 47082.547 47082.547 -523.3912 -523.3912 55000 -32767.237 -32767.237 -32930.595 -32930.595 316.02663 316.02663 47093.331 47093.331 -2249.6278 -2249.6278 Loop time of 623.558 on 1 procs for 1000 steps with 4000 atoms Performance: 0.139 ns/day, 173.211 hours/ns, 1.604 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 623.02 | 623.02 | 623.02 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14795 | 0.14795 | 0.14795 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28795 | 0.28795 | 0.28795 | 0.0 | 0.05 Other | | 0.1002 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285506 ave 285506 max 285506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285506 Ave neighs/atom = 71.3765 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.432045269416, Press = -0.623135148356399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -32767.237 -32767.237 -32930.595 -32930.595 316.02663 316.02663 47093.331 47093.331 -2249.6278 -2249.6278 56000 -32763.723 -32763.723 -32924.833 -32924.833 311.67823 311.67823 47056.636 47056.636 3567.4803 3567.4803 Loop time of 661.339 on 1 procs for 1000 steps with 4000 atoms Performance: 0.131 ns/day, 183.705 hours/ns, 1.512 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 660.69 | 660.69 | 660.69 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20638 | 0.20638 | 0.20638 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37105 | 0.37105 | 0.37105 | 0.0 | 0.06 Other | | 0.07567 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285350 ave 285350 max 285350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285350 Ave neighs/atom = 71.3375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.444176454566, Press = -1.33121117274702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -32763.723 -32763.723 -32924.833 -32924.833 311.67823 311.67823 47056.636 47056.636 3567.4803 3567.4803 57000 -32770.582 -32770.582 -32932.487 -32932.487 313.21525 313.21525 47122.116 47122.116 -6517.6396 -6517.6396 Loop time of 677.273 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 188.131 hours/ns, 1.477 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 676.61 | 676.61 | 676.61 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24773 | 0.24773 | 0.24773 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36624 | 0.36624 | 0.36624 | 0.0 | 0.05 Other | | 0.0461 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286344 ave 286344 max 286344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286344 Ave neighs/atom = 71.586 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.420306152729, Press = -2.36954724530104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -32770.582 -32770.582 -32932.487 -32932.487 313.21525 313.21525 47122.116 47122.116 -6517.6396 -6517.6396 58000 -32767.138 -32767.138 -32931.235 -32931.235 317.45763 317.45763 47058.039 47058.039 2619.6986 2619.6986 Loop time of 628.277 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 174.522 hours/ns, 1.592 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 627.65 | 627.65 | 627.65 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19886 | 0.19886 | 0.19886 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38641 | 0.38641 | 0.38641 | 0.0 | 0.06 Other | | 0.04557 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284472 ave 284472 max 284472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284472 Ave neighs/atom = 71.118 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.426717954255, Press = 0.0398813855347352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -32767.138 -32767.138 -32931.235 -32931.235 317.45763 317.45763 47058.039 47058.039 2619.6986 2619.6986 59000 -32768.29 -32768.29 -32928.684 -32928.684 310.29438 310.29438 47075.256 47075.256 442.21806 442.21806 Loop time of 526.431 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.231 hours/ns, 1.900 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 525.98 | 525.98 | 525.98 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16397 | 0.16397 | 0.16397 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22265 | 0.22265 | 0.22265 | 0.0 | 0.04 Other | | 0.06478 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286210 ave 286210 max 286210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286210 Ave neighs/atom = 71.5525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.396188374, Press = -1.9136074727566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -32768.29 -32768.29 -32928.684 -32928.684 310.29438 310.29438 47075.256 47075.256 442.21806 442.21806 60000 -32769.351 -32769.351 -32931.43 -32931.43 313.55312 313.55312 47091.353 47091.353 -2051.5863 -2051.5863 Loop time of 578.541 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 160.706 hours/ns, 1.728 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 578.02 | 578.02 | 578.02 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14034 | 0.14034 | 0.14034 | 0.0 | 0.02 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33291 | 0.33291 | 0.33291 | 0.0 | 0.06 Other | | 0.04501 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285946 ave 285946 max 285946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285946 Ave neighs/atom = 71.4865 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.413789014291, Press = -0.673573016616142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -32769.351 -32769.351 -32931.43 -32931.43 313.55312 313.55312 47091.353 47091.353 -2051.5863 -2051.5863 61000 -32763.44 -32763.44 -32924.188 -32924.188 310.97752 310.97752 47061.776 47061.776 2931.0441 2931.0441 Loop time of 582.821 on 1 procs for 1000 steps with 4000 atoms Performance: 0.148 ns/day, 161.895 hours/ns, 1.716 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 582.31 | 582.31 | 582.31 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14457 | 0.14457 | 0.14457 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31893 | 0.31893 | 0.31893 | 0.0 | 0.05 Other | | 0.04517 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285824 ave 285824 max 285824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285824 Ave neighs/atom = 71.456 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.416267409096, Press = -1.24704235190011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -32763.44 -32763.44 -32924.188 -32924.188 310.97752 310.97752 47061.776 47061.776 2931.0441 2931.0441 62000 -32770.038 -32770.038 -32932.27 -32932.27 313.84753 313.84753 47100.891 47100.891 -3512.4956 -3512.4956 Loop time of 547.336 on 1 procs for 1000 steps with 4000 atoms Performance: 0.158 ns/day, 152.038 hours/ns, 1.827 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 546.67 | 546.67 | 546.67 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19598 | 0.19598 | 0.19598 | 0.0 | 0.04 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.42394 | 0.42394 | 0.42394 | 0.0 | 0.08 Other | | 0.04477 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285844 ave 285844 max 285844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285844 Ave neighs/atom = 71.461 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.417832215979, Press = -1.72429652549137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -32770.038 -32770.038 -32932.27 -32932.27 313.84753 313.84753 47100.891 47100.891 -3512.4956 -3512.4956 63000 -32765.658 -32765.658 -32923.593 -32923.593 305.53512 305.53512 47060.75 47060.75 3084.441 3084.441 Loop time of 641.107 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 178.085 hours/ns, 1.560 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 640.35 | 640.35 | 640.35 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30304 | 0.30304 | 0.30304 | 0.0 | 0.05 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.3835 | 0.3835 | 0.3835 | 0.0 | 0.06 Other | | 0.06498 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285364 ave 285364 max 285364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285364 Ave neighs/atom = 71.341 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.407462542457, Press = 0.38237706849265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -32765.658 -32765.658 -32923.593 -32923.593 305.53512 305.53512 47060.75 47060.75 3084.441 3084.441 64000 -32766.836 -32766.836 -32929.076 -32929.076 313.86428 313.86428 47072.517 47072.517 846.58819 846.58819 Loop time of 646.783 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 179.662 hours/ns, 1.546 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 646.02 | 646.02 | 646.02 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2183 | 0.2183 | 0.2183 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50366 | 0.50366 | 0.50366 | 0.0 | 0.08 Other | | 0.0447 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285552 ave 285552 max 285552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285552 Ave neighs/atom = 71.388 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.399502287107, Press = -1.91008116092554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -32766.836 -32766.836 -32929.076 -32929.076 313.86428 313.86428 47072.517 47072.517 846.58819 846.58819 65000 -32766.95 -32766.95 -32928.148 -32928.148 311.84931 311.84931 47089.815 47089.815 -1498.8808 -1498.8808 Loop time of 609.108 on 1 procs for 1000 steps with 4000 atoms Performance: 0.142 ns/day, 169.197 hours/ns, 1.642 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 608.44 | 608.44 | 608.44 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18432 | 0.18432 | 0.18432 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.43463 | 0.43463 | 0.43463 | 0.0 | 0.07 Other | | 0.04507 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285702 ave 285702 max 285702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285702 Ave neighs/atom = 71.4255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.414443339456, Press = -0.913854063347803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -32766.95 -32766.95 -32928.148 -32928.148 311.84931 311.84931 47089.815 47089.815 -1498.8808 -1498.8808 66000 -32764.256 -32764.256 -32929.432 -32929.432 319.54563 319.54563 47065.534 47065.534 1819.1546 1819.1546 Loop time of 615.353 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 170.931 hours/ns, 1.625 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 614.78 | 614.78 | 614.78 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18292 | 0.18292 | 0.18292 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34622 | 0.34622 | 0.34622 | 0.0 | 0.06 Other | | 0.04523 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285464 ave 285464 max 285464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285464 Ave neighs/atom = 71.366 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.423863817097, Press = -0.83053161146806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -32764.256 -32764.256 -32929.432 -32929.432 319.54563 319.54563 47065.534 47065.534 1819.1546 1819.1546 67000 -32769.199 -32769.199 -32931.062 -32931.062 313.13471 313.13471 47087.655 47087.655 -1532.7916 -1532.7916 Loop time of 611.665 on 1 procs for 1000 steps with 4000 atoms Performance: 0.141 ns/day, 169.907 hours/ns, 1.635 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 611.03 | 611.03 | 611.03 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25333 | 0.25333 | 0.25333 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35479 | 0.35479 | 0.35479 | 0.0 | 0.06 Other | | 0.02494 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286162 ave 286162 max 286162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286162 Ave neighs/atom = 71.5405 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.406010474036, Press = -1.65767081752804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -32769.199 -32769.199 -32931.062 -32931.062 313.13471 313.13471 47087.655 47087.655 -1532.7916 -1532.7916 68000 -32767.671 -32767.671 -32927.76 -32927.76 309.70125 309.70125 47088.18 47088.18 -1228.2755 -1228.2755 Loop time of 560.855 on 1 procs for 1000 steps with 4000 atoms Performance: 0.154 ns/day, 155.793 hours/ns, 1.783 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 560.29 | 560.29 | 560.29 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24375 | 0.24375 | 0.24375 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26355 | 0.26355 | 0.26355 | 0.0 | 0.05 Other | | 0.05497 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285928 ave 285928 max 285928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285928 Ave neighs/atom = 71.482 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.410341767679, Press = 0.15270538665197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -32767.671 -32767.671 -32927.76 -32927.76 309.70125 309.70125 47088.18 47088.18 -1228.2755 -1228.2755 69000 -32766.219 -32766.219 -32930.517 -32930.517 317.84688 317.84688 47035.428 47035.428 5847.8616 5847.8616 Loop time of 484.057 on 1 procs for 1000 steps with 4000 atoms Performance: 0.178 ns/day, 134.460 hours/ns, 2.066 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 483.62 | 483.62 | 483.62 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10364 | 0.10364 | 0.10364 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2672 | 0.2672 | 0.2672 | 0.0 | 0.06 Other | | 0.06615 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285536 ave 285536 max 285536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285536 Ave neighs/atom = 71.384 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.383619770533, Press = -1.49225755152711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -32766.219 -32766.219 -32930.517 -32930.517 317.84688 317.84688 47035.428 47035.428 5847.8616 5847.8616 70000 -32768.23 -32768.23 -32927.477 -32927.477 308.07427 308.07427 47095.503 47095.503 -2222.2429 -2222.2429 Loop time of 412.062 on 1 procs for 1000 steps with 4000 atoms Performance: 0.210 ns/day, 114.462 hours/ns, 2.427 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 411.65 | 411.65 | 411.65 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12367 | 0.12367 | 0.12367 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26415 | 0.26415 | 0.26415 | 0.0 | 0.06 Other | | 0.02463 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287186 ave 287186 max 287186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287186 Ave neighs/atom = 71.7965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.407859205838, Press = -1.02742911801396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -32768.23 -32768.23 -32927.477 -32927.477 308.07427 308.07427 47095.503 47095.503 -2222.2429 -2222.2429 71000 -32762.23 -32762.23 -32924.881 -32924.881 314.65939 314.65939 47065.228 47065.228 2382.8662 2382.8662 Loop time of 379.109 on 1 procs for 1000 steps with 4000 atoms Performance: 0.228 ns/day, 105.308 hours/ns, 2.638 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 378.69 | 378.69 | 378.69 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14426 | 0.14426 | 0.14426 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22479 | 0.22479 | 0.22479 | 0.0 | 0.06 Other | | 0.04488 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285278 ave 285278 max 285278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285278 Ave neighs/atom = 71.3195 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.448833622833, Press = -0.663247283073993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -32762.23 -32762.23 -32924.881 -32924.881 314.65939 314.65939 47065.228 47065.228 2382.8662 2382.8662 72000 -32768.648 -32768.648 -32929.017 -32929.017 310.24323 310.24323 47089.067 47089.067 -1498.152 -1498.152 Loop time of 359.413 on 1 procs for 1000 steps with 4000 atoms Performance: 0.240 ns/day, 99.837 hours/ns, 2.782 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 359.08 | 359.08 | 359.08 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085245 | 0.085245 | 0.085245 | 0.0 | 0.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20453 | 0.20453 | 0.20453 | 0.0 | 0.06 Other | | 0.04497 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286048 ave 286048 max 286048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286048 Ave neighs/atom = 71.512 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.485357966926, Press = -1.45827154039376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -32768.648 -32768.648 -32929.017 -32929.017 310.24323 310.24323 47089.067 47089.067 -1498.152 -1498.152 73000 -32765.551 -32765.551 -32931.019 -32931.019 320.11069 320.11069 47083.057 47083.057 -809.9441 -809.9441 Loop time of 401.515 on 1 procs for 1000 steps with 4000 atoms Performance: 0.215 ns/day, 111.532 hours/ns, 2.491 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 401.12 | 401.12 | 401.12 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10379 | 0.10379 | 0.10379 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24405 | 0.24405 | 0.24405 | 0.0 | 0.06 Other | | 0.04515 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285844 ave 285844 max 285844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285844 Ave neighs/atom = 71.461 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.505838339353, Press = 0.078292473247158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -32765.551 -32765.551 -32931.019 -32931.019 320.11069 320.11069 47083.057 47083.057 -809.9441 -809.9441 74000 -32764.862 -32764.862 -32927.115 -32927.115 313.88885 313.88885 47047.207 47047.207 4624.6423 4624.6423 Loop time of 408.263 on 1 procs for 1000 steps with 4000 atoms Performance: 0.212 ns/day, 113.406 hours/ns, 2.449 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 407.91 | 407.91 | 407.91 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085213 | 0.085213 | 0.085213 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24401 | 0.24401 | 0.24401 | 0.0 | 0.06 Other | | 0.02499 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285784 ave 285784 max 285784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285784 Ave neighs/atom = 71.446 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.512132826446, Press = -1.53513156533228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -32764.862 -32764.862 -32927.115 -32927.115 313.88885 313.88885 47047.207 47047.207 4624.6423 4624.6423 75000 -32769.215 -32769.215 -32929.569 -32929.569 310.21624 310.21624 47101.849 47101.849 -3362.8894 -3362.8894 Loop time of 378.401 on 1 procs for 1000 steps with 4000 atoms Performance: 0.228 ns/day, 105.111 hours/ns, 2.643 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 377.99 | 377.99 | 377.99 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12724 | 0.12724 | 0.12724 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25466 | 0.25466 | 0.25466 | 0.0 | 0.07 Other | | 0.02505 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286798 ave 286798 max 286798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286798 Ave neighs/atom = 71.6995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.536164400191, Press = -0.871557984358678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -32769.215 -32769.215 -32929.569 -32929.569 310.21624 310.21624 47101.849 47101.849 -3362.8894 -3362.8894 76000 -32761.601 -32761.601 -32927.268 -32927.268 320.49292 320.49292 47074.606 47074.606 876.44811 876.44811 Loop time of 368.655 on 1 procs for 1000 steps with 4000 atoms Performance: 0.234 ns/day, 102.404 hours/ns, 2.713 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 368.27 | 368.27 | 368.27 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1048 | 0.1048 | 0.1048 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25788 | 0.25788 | 0.25788 | 0.0 | 0.07 Other | | 0.02475 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285150 ave 285150 max 285150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285150 Ave neighs/atom = 71.2875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.553052603041, Press = -0.475064123201024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -32761.601 -32761.601 -32927.268 -32927.268 320.49292 320.49292 47074.606 47074.606 876.44811 876.44811 77000 -32767.226 -32767.226 -32929.201 -32929.201 313.35194 313.35194 47076.903 47076.903 225.68667 225.68667 Loop time of 413.701 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 114.917 hours/ns, 2.417 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 413.23 | 413.23 | 413.23 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14484 | 0.14484 | 0.14484 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30528 | 0.30528 | 0.30528 | 0.0 | 0.07 Other | | 0.02493 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285772 ave 285772 max 285772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285772 Ave neighs/atom = 71.443 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.587510247561, Press = -1.17694922541868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -32767.226 -32767.226 -32929.201 -32929.201 313.35194 313.35194 47076.903 47076.903 225.68667 225.68667 78000 -32765.365 -32765.365 -32929.496 -32929.496 317.52157 317.52157 47090.239 47090.239 -1662.4842 -1662.4842 Loop time of 439.572 on 1 procs for 1000 steps with 4000 atoms Performance: 0.197 ns/day, 122.103 hours/ns, 2.275 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 439.12 | 439.12 | 439.12 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16244 | 0.16244 | 0.16244 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26537 | 0.26537 | 0.26537 | 0.0 | 0.06 Other | | 0.02509 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285954 ave 285954 max 285954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285954 Ave neighs/atom = 71.4885 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.598001085885, Press = -0.411297167149513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -32765.365 -32765.365 -32929.496 -32929.496 317.52157 317.52157 47090.239 47090.239 -1662.4842 -1662.4842 79000 -32771.935 -32771.935 -32931.986 -32931.986 309.63022 309.63022 47018.466 47018.466 7964.3275 7964.3275 Loop time of 425.657 on 1 procs for 1000 steps with 4000 atoms Performance: 0.203 ns/day, 118.238 hours/ns, 2.349 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 425.14 | 425.14 | 425.14 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085442 | 0.085442 | 0.085442 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40542 | 0.40542 | 0.40542 | 0.0 | 0.10 Other | | 0.02514 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285426 ave 285426 max 285426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285426 Ave neighs/atom = 71.3565 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.588289785733, Press = -1.01396365011486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -32771.935 -32771.935 -32931.986 -32931.986 309.63022 309.63022 47018.466 47018.466 7964.3275 7964.3275 80000 -32765.111 -32765.111 -32927.838 -32927.838 314.80541 314.80541 47109.939 47109.939 -4215.2853 -4215.2853 Loop time of 436.502 on 1 procs for 1000 steps with 4000 atoms Performance: 0.198 ns/day, 121.251 hours/ns, 2.291 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 436.03 | 436.03 | 436.03 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18086 | 0.18086 | 0.18086 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24576 | 0.24576 | 0.24576 | 0.0 | 0.06 Other | | 0.04529 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288036 ave 288036 max 288036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288036 Ave neighs/atom = 72.009 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.585540025492, Press = -1.0565066560694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -32765.111 -32765.111 -32927.838 -32927.838 314.80541 314.80541 47109.939 47109.939 -4215.2853 -4215.2853 81000 -32770.019 -32770.019 -32931.622 -32931.622 312.63253 312.63253 47063.248 47063.248 1807.7694 1807.7694 Loop time of 398.701 on 1 procs for 1000 steps with 4000 atoms Performance: 0.217 ns/day, 110.750 hours/ns, 2.508 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 398.28 | 398.28 | 398.28 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12558 | 0.12558 | 0.12558 | 0.0 | 0.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.24556 | 0.24556 | 0.24556 | 0.0 | 0.06 Other | | 0.04489 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284858 ave 284858 max 284858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284858 Ave neighs/atom = 71.2145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.572751387052, Press = -0.158301938974657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -32770.019 -32770.019 -32931.622 -32931.622 312.63253 312.63253 47063.248 47063.248 1807.7694 1807.7694 82000 -32763.872 -32763.872 -32928.687 -32928.687 318.84661 318.84661 47079.425 47079.425 16.249335 16.249335 Loop time of 434.76 on 1 procs for 1000 steps with 4000 atoms Performance: 0.199 ns/day, 120.767 hours/ns, 2.300 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 434.38 | 434.38 | 434.38 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10556 | 0.10556 | 0.10556 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2448 | 0.2448 | 0.2448 | 0.0 | 0.06 Other | | 0.02507 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286370 ave 286370 max 286370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286370 Ave neighs/atom = 71.5925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.573814473054, Press = -1.28077678003005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -32763.872 -32763.872 -32928.687 -32928.687 318.84661 318.84661 47079.425 47079.425 16.249335 16.249335 83000 -32770.188 -32770.188 -32932.965 -32932.965 314.90351 314.90351 47089.895 47089.895 -2086.6696 -2086.6696 Loop time of 541.399 on 1 procs for 1000 steps with 4000 atoms Performance: 0.160 ns/day, 150.389 hours/ns, 1.847 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 540.93 | 540.93 | 540.93 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18206 | 0.18206 | 0.18206 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26253 | 0.26253 | 0.26253 | 0.0 | 0.05 Other | | 0.02404 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286078 ave 286078 max 286078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286078 Ave neighs/atom = 71.5195 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.563602080859, Press = -0.447769687585115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -32770.188 -32770.188 -32932.965 -32932.965 314.90351 314.90351 47089.895 47089.895 -2086.6696 -2086.6696 84000 -32765.013 -32765.013 -32929.408 -32929.408 318.03433 318.03433 47051.755 47051.755 3734.1708 3734.1708 Loop time of 533.551 on 1 procs for 1000 steps with 4000 atoms Performance: 0.162 ns/day, 148.209 hours/ns, 1.874 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 532.85 | 532.85 | 532.85 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25259 | 0.25259 | 0.25259 | 0.0 | 0.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36053 | 0.36053 | 0.36053 | 0.0 | 0.07 Other | | 0.08428 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285662 ave 285662 max 285662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285662 Ave neighs/atom = 71.4155 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.559109074216, Press = -0.82563352527841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -32765.013 -32765.013 -32929.408 -32929.408 318.03433 318.03433 47051.755 47051.755 3734.1708 3734.1708 85000 -32768.543 -32768.543 -32929.933 -32929.933 312.22061 312.22061 47108.917 47108.917 -4342.4096 -4342.4096 Loop time of 393.383 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.273 hours/ns, 2.542 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 392.87 | 392.87 | 392.87 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16329 | 0.16329 | 0.16329 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30201 | 0.30201 | 0.30201 | 0.0 | 0.08 Other | | 0.04435 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286656 ave 286656 max 286656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286656 Ave neighs/atom = 71.664 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.539083953609, Press = -0.929931600254978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -32768.543 -32768.543 -32929.933 -32929.933 312.22061 312.22061 47108.917 47108.917 -4342.4096 -4342.4096 86000 -32767.6 -32767.6 -32929.301 -32929.301 312.82209 312.82209 47060.767 47060.767 2428.0967 2428.0967 Loop time of 482.865 on 1 procs for 1000 steps with 4000 atoms Performance: 0.179 ns/day, 134.129 hours/ns, 2.071 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 482.34 | 482.34 | 482.34 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17666 | 0.17666 | 0.17666 | 0.0 | 0.04 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.2859 | 0.2859 | 0.2859 | 0.0 | 0.06 Other | | 0.0648 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284988 ave 284988 max 284988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284988 Ave neighs/atom = 71.247 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.546103193265, Press = -0.0986528666411511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -32767.6 -32767.6 -32929.301 -32929.301 312.82209 312.82209 47060.767 47060.767 2428.0967 2428.0967 87000 -32761.156 -32761.156 -32922.933 -32922.933 312.9683 312.9683 47080.143 47080.143 539.39189 539.39189 Loop time of 450.38 on 1 procs for 1000 steps with 4000 atoms Performance: 0.192 ns/day, 125.106 hours/ns, 2.220 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 450 | 450 | 450 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084542 | 0.084542 | 0.084542 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26774 | 0.26774 | 0.26774 | 0.0 | 0.06 Other | | 0.025 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286068 ave 286068 max 286068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286068 Ave neighs/atom = 71.517 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.567202879933, Press = -1.04532200306907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -32761.156 -32761.156 -32922.933 -32922.933 312.9683 312.9683 47080.143 47080.143 539.39189 539.39189 88000 -32767.351 -32767.351 -32929.803 -32929.803 314.27393 314.27393 47080.159 47080.159 -323.44461 -323.44461 Loop time of 559.491 on 1 procs for 1000 steps with 4000 atoms Performance: 0.154 ns/day, 155.414 hours/ns, 1.787 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 558.82 | 558.82 | 558.82 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24461 | 0.24461 | 0.24461 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38635 | 0.38635 | 0.38635 | 0.0 | 0.07 Other | | 0.04478 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285412 ave 285412 max 285412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285412 Ave neighs/atom = 71.353 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.584835900571, Press = -0.594676181470025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -32767.351 -32767.351 -32929.803 -32929.803 314.27393 314.27393 47080.159 47080.159 -323.44461 -323.44461 89000 -32762.737 -32762.737 -32928.304 -32928.304 320.30114 320.30114 47083.505 47083.505 -513.61494 -513.61494 Loop time of 418.438 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.233 hours/ns, 2.390 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 417.97 | 417.97 | 417.97 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15556 | 0.15556 | 0.15556 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26754 | 0.26754 | 0.26754 | 0.0 | 0.06 Other | | 0.04469 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286024 ave 286024 max 286024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286024 Ave neighs/atom = 71.506 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.616633398392, Press = -0.887017503673018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -32762.737 -32762.737 -32928.304 -32928.304 320.30114 320.30114 47083.505 47083.505 -513.61494 -513.61494 90000 -32764.245 -32764.245 -32927.025 -32927.025 314.90877 314.90877 47100.228 47100.228 -2772.4298 -2772.4298 Loop time of 570.278 on 1 procs for 1000 steps with 4000 atoms Performance: 0.152 ns/day, 158.411 hours/ns, 1.754 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 569.69 | 569.69 | 569.69 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18346 | 0.18346 | 0.18346 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36233 | 0.36233 | 0.36233 | 0.0 | 0.06 Other | | 0.04509 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285800 ave 285800 max 285800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285800 Ave neighs/atom = 71.45 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.619501782027, Press = -0.0777714181868704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -32764.245 -32764.245 -32927.025 -32927.025 314.90877 314.90877 47100.228 47100.228 -2772.4298 -2772.4298 91000 -32769.571 -32769.571 -32930.246 -32930.246 310.83758 310.83758 47041.876 47041.876 4877.89 4877.89 Loop time of 660.602 on 1 procs for 1000 steps with 4000 atoms Performance: 0.131 ns/day, 183.501 hours/ns, 1.514 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 659.81 | 659.81 | 659.81 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27788 | 0.27788 | 0.27788 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48165 | 0.48165 | 0.48165 | 0.0 | 0.07 Other | | 0.03425 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284946 ave 284946 max 284946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284946 Ave neighs/atom = 71.2365 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.604270186197, Press = -0.804426406158733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -32769.571 -32769.571 -32930.246 -32930.246 310.83758 310.83758 47041.876 47041.876 4877.89 4877.89 92000 -32766.164 -32766.164 -32928.923 -32928.923 314.86795 314.86795 47100.245 47100.245 -2995.9633 -2995.9633 Loop time of 663.684 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 184.357 hours/ns, 1.507 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 663 | 663 | 663 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16237 | 0.16237 | 0.16237 | 0.0 | 0.02 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.46213 | 0.46213 | 0.46213 | 0.0 | 0.07 Other | | 0.06435 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286714 ave 286714 max 286714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286714 Ave neighs/atom = 71.6785 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.597853860495, Press = -0.805206693606584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -32766.164 -32766.164 -32928.923 -32928.923 314.86795 314.86795 47100.245 47100.245 -2995.9633 -2995.9633 93000 -32768.084 -32768.084 -32929.68 -32929.68 312.61684 312.61684 47070.115 47070.115 1096.8074 1096.8074 Loop time of 592.351 on 1 procs for 1000 steps with 4000 atoms Performance: 0.146 ns/day, 164.542 hours/ns, 1.688 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 591.59 | 591.59 | 591.59 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22354 | 0.22354 | 0.22354 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46362 | 0.46362 | 0.46362 | 0.0 | 0.08 Other | | 0.07458 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285214 ave 285214 max 285214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285214 Ave neighs/atom = 71.3035 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.585952874596, Press = -0.375816415014122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -32768.084 -32768.084 -32929.68 -32929.68 312.61684 312.61684 47070.115 47070.115 1096.8074 1096.8074 94000 -32766.98 -32766.98 -32928.417 -32928.417 312.31102 312.31102 47086.02 47086.02 -985.61923 -985.61923 Loop time of 543.145 on 1 procs for 1000 steps with 4000 atoms Performance: 0.159 ns/day, 150.874 hours/ns, 1.841 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 542.62 | 542.62 | 542.62 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16348 | 0.16348 | 0.16348 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31361 | 0.31361 | 0.31361 | 0.0 | 0.06 Other | | 0.04449 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286164 ave 286164 max 286164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286164 Ave neighs/atom = 71.541 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.590791900529, Press = -0.904810389961491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -32766.98 -32766.98 -32928.417 -32928.417 312.31102 312.31102 47086.02 47086.02 -985.61923 -985.61923 95000 -32763.904 -32763.904 -32927.027 -32927.027 315.57152 315.57152 47083.973 47083.973 -474.06965 -474.06965 Loop time of 552.135 on 1 procs for 1000 steps with 4000 atoms Performance: 0.156 ns/day, 153.371 hours/ns, 1.811 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 551.55 | 551.55 | 551.55 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14394 | 0.14394 | 0.14394 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38527 | 0.38527 | 0.38527 | 0.0 | 0.07 Other | | 0.05446 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285668 ave 285668 max 285668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285668 Ave neighs/atom = 71.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.593304279467, Press = -0.0259093512783104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -32763.904 -32763.904 -32927.027 -32927.027 315.57152 315.57152 47083.973 47083.973 -474.06965 -474.06965 96000 -32774.119 -32774.119 -32934.211 -32934.211 309.70776 309.70776 47041.778 47041.778 4389.2906 4389.2906 Loop time of 598.769 on 1 procs for 1000 steps with 4000 atoms Performance: 0.144 ns/day, 166.325 hours/ns, 1.670 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 598.22 | 598.22 | 598.22 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16163 | 0.16163 | 0.16163 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34083 | 0.34083 | 0.34083 | 0.0 | 0.06 Other | | 0.04406 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285538 ave 285538 max 285538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285538 Ave neighs/atom = 71.3845 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.589335967419, Press = -1.07138732518544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -32774.119 -32774.119 -32934.211 -32934.211 309.70776 309.70776 47041.778 47041.778 4389.2906 4389.2906 97000 -32765.812 -32765.812 -32927.02 -32927.02 311.86796 311.86796 47103.182 47103.182 -3167.5751 -3167.5751 Loop time of 571.253 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 158.681 hours/ns, 1.751 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 570.66 | 570.66 | 570.66 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19029 | 0.19029 | 0.19029 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33713 | 0.33713 | 0.33713 | 0.0 | 0.06 Other | | 0.06392 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287020 ave 287020 max 287020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287020 Ave neighs/atom = 71.755 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.578726779525, Press = -0.644010059148296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -32765.812 -32765.812 -32927.02 -32927.02 311.86796 311.86796 47103.182 47103.182 -3167.5751 -3167.5751 98000 -32765.26 -32765.26 -32929.542 -32929.542 317.81379 317.81379 47071.643 47071.643 969.50207 969.50207 Loop time of 566.006 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 157.224 hours/ns, 1.767 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 565.55 | 565.55 | 565.55 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10155 | 0.10155 | 0.10155 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2924 | 0.2924 | 0.2924 | 0.0 | 0.05 Other | | 0.06433 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285136 ave 285136 max 285136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285136 Ave neighs/atom = 71.284 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.568117478457, Press = -0.407718686629599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -32765.26 -32765.26 -32929.542 -32929.542 317.81379 317.81379 47071.643 47071.643 969.50207 969.50207 99000 -32767.875 -32767.875 -32928.567 -32928.567 310.86925 310.86925 47087.524 47087.524 -1242.1276 -1242.1276 Loop time of 490.835 on 1 procs for 1000 steps with 4000 atoms Performance: 0.176 ns/day, 136.343 hours/ns, 2.037 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 490.28 | 490.28 | 490.28 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19186 | 0.19186 | 0.19186 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.34336 | 0.34336 | 0.34336 | 0.0 | 0.07 Other | | 0.02444 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286272 ave 286272 max 286272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286272 Ave neighs/atom = 71.568 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.581508854097, Press = -0.879415631180722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -32767.875 -32767.875 -32928.567 -32928.567 310.86925 310.86925 47087.524 47087.524 -1242.1276 -1242.1276 100000 -32768.421 -32768.421 -32929.432 -32929.432 311.48709 311.48709 47081.23 47081.23 -452.2149 -452.2149 Loop time of 443.967 on 1 procs for 1000 steps with 4000 atoms Performance: 0.195 ns/day, 123.324 hours/ns, 2.252 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 443.55 | 443.55 | 443.55 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13016 | 0.13016 | 0.13016 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26282 | 0.26282 | 0.26282 | 0.0 | 0.06 Other | | 0.02383 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285630 ave 285630 max 285630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285630 Ave neighs/atom = 71.4075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.589934537076, Press = 0.476927709634671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -32768.421 -32768.421 -32929.432 -32929.432 311.48709 311.48709 47081.23 47081.23 -452.2149 -452.2149 101000 -32766.507 -32766.507 -32928.084 -32928.084 312.58134 312.58134 47053.586 47053.586 3579.1897 3579.1897 Loop time of 599.76 on 1 procs for 1000 steps with 4000 atoms Performance: 0.144 ns/day, 166.600 hours/ns, 1.667 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 599.14 | 599.14 | 599.14 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17428 | 0.17428 | 0.17428 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39694 | 0.39694 | 0.39694 | 0.0 | 0.07 Other | | 0.04386 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285786 ave 285786 max 285786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285786 Ave neighs/atom = 71.4465 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.591437476484, Press = -1.04136144261962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -32766.507 -32766.507 -32928.084 -32928.084 312.58134 312.58134 47053.586 47053.586 3579.1897 3579.1897 102000 -32770.224 -32770.224 -32932.16 -32932.16 313.27631 313.27631 47101.573 47101.573 -3608.9129 -3608.9129 Loop time of 655.13 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 181.981 hours/ns, 1.526 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 654.44 | 654.44 | 654.44 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19063 | 0.19063 | 0.19063 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45769 | 0.45769 | 0.45769 | 0.0 | 0.07 Other | | 0.04356 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286440 ave 286440 max 286440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286440 Ave neighs/atom = 71.61 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.594240730921, Press = -0.579912972031856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -32770.224 -32770.224 -32932.16 -32932.16 313.27631 313.27631 47101.573 47101.573 -3608.9129 -3608.9129 103000 -32765.149 -32765.149 -32925.861 -32925.861 310.90821 310.90821 47059.166 47059.166 3065.2559 3065.2559 Loop time of 641.146 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 178.096 hours/ns, 1.560 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 640.42 | 640.42 | 640.42 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.266 | 0.266 | 0.266 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41209 | 0.41209 | 0.41209 | 0.0 | 0.06 Other | | 0.04381 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285418 ave 285418 max 285418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285418 Ave neighs/atom = 71.3545 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.610494039261, Press = -0.278714377367629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -32765.149 -32765.149 -32925.861 -32925.861 310.90821 310.90821 47059.166 47059.166 3065.2559 3065.2559 104000 -32767.636 -32767.636 -32931.531 -32931.531 317.06693 317.06693 47082.654 47082.654 -852.76465 -852.76465 Loop time of 620.976 on 1 procs for 1000 steps with 4000 atoms Performance: 0.139 ns/day, 172.493 hours/ns, 1.610 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 620.24 | 620.24 | 620.24 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25192 | 0.25192 | 0.25192 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42236 | 0.42236 | 0.42236 | 0.0 | 0.07 Other | | 0.0642 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286388 ave 286388 max 286388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286388 Ave neighs/atom = 71.597 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.611645898253, Press = -0.778803452560437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -32767.636 -32767.636 -32931.531 -32931.531 317.06693 317.06693 47082.654 47082.654 -852.76465 -852.76465 105000 -32766.036 -32766.036 -32929.158 -32929.158 315.57073 315.57073 47084.745 47084.745 -873.6983 -873.6983 Loop time of 617.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.453 hours/ns, 1.620 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 616.64 | 616.64 | 616.64 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20259 | 0.20259 | 0.20259 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34215 | 0.34215 | 0.34215 | 0.0 | 0.06 Other | | 0.04382 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285832 ave 285832 max 285832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285832 Ave neighs/atom = 71.458 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.610928640466, Press = -0.0752524263128666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -32766.036 -32766.036 -32929.158 -32929.158 315.57073 315.57073 47084.745 47084.745 -873.6983 -873.6983 106000 -32769.402 -32769.402 -32928.062 -32928.062 306.93807 306.93807 47044.944 47044.944 4726.3807 4726.3807 Loop time of 550.277 on 1 procs for 1000 steps with 4000 atoms Performance: 0.157 ns/day, 152.855 hours/ns, 1.817 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 549.6 | 549.6 | 549.6 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24143 | 0.24143 | 0.24143 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41279 | 0.41279 | 0.41279 | 0.0 | 0.08 Other | | 0.02387 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285806 ave 285806 max 285806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285806 Ave neighs/atom = 71.4515 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.598720653553, Press = -0.96802464608374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -32769.402 -32769.402 -32928.062 -32928.062 306.93807 306.93807 47044.944 47044.944 4726.3807 4726.3807 107000 -32765.746 -32765.746 -32926.916 -32926.916 311.79551 311.79551 47114.036 47114.036 -4700.554 -4700.554 Loop time of 557.331 on 1 procs for 1000 steps with 4000 atoms Performance: 0.155 ns/day, 154.814 hours/ns, 1.794 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 556.84 | 556.84 | 556.84 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12296 | 0.12296 | 0.12296 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.34316 | 0.34316 | 0.34316 | 0.0 | 0.06 Other | | 0.02413 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286780 ave 286780 max 286780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286780 Ave neighs/atom = 71.695 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.593066621405, Press = -0.510371773578446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -32765.746 -32765.746 -32926.916 -32926.916 311.79551 311.79551 47114.036 47114.036 -4700.554 -4700.554 108000 -32762.719 -32762.719 -32926.95 -32926.95 317.71485 317.71485 47065.752 47065.752 2117.5311 2117.5311 Loop time of 560.568 on 1 procs for 1000 steps with 4000 atoms Performance: 0.154 ns/day, 155.713 hours/ns, 1.784 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 560.05 | 560.05 | 560.05 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19712 | 0.19712 | 0.19712 | 0.0 | 0.04 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29629 | 0.29629 | 0.29629 | 0.0 | 0.05 Other | | 0.02399 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284648 ave 284648 max 284648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284648 Ave neighs/atom = 71.162 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.588581836168, Press = -0.194166273426226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -32762.719 -32762.719 -32926.95 -32926.95 317.71485 317.71485 47065.752 47065.752 2117.5311 2117.5311 109000 -32767.622 -32767.622 -32927.467 -32927.467 309.23068 309.23068 47078.674 47078.674 148.79614 148.79614 Loop time of 582.054 on 1 procs for 1000 steps with 4000 atoms Performance: 0.148 ns/day, 161.682 hours/ns, 1.718 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 581.44 | 581.44 | 581.44 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14185 | 0.14185 | 0.14185 | 0.0 | 0.02 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42449 | 0.42449 | 0.42449 | 0.0 | 0.07 Other | | 0.04364 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285976 ave 285976 max 285976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285976 Ave neighs/atom = 71.494 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.614718469086, Press = -0.869381100502233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -32767.622 -32767.622 -32927.467 -32927.467 309.23068 309.23068 47078.674 47078.674 148.79614 148.79614 110000 -32764.902 -32764.902 -32926.814 -32926.814 313.2294 313.2294 47095.795 47095.795 -2151.1232 -2151.1232 Loop time of 353.29 on 1 procs for 1000 steps with 4000 atoms Performance: 0.245 ns/day, 98.136 hours/ns, 2.831 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 352.92 | 352.92 | 352.92 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10482 | 0.10482 | 0.10482 | 0.0 | 0.03 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.24162 | 0.24162 | 0.24162 | 0.0 | 0.07 Other | | 0.02618 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285856 ave 285856 max 285856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285856 Ave neighs/atom = 71.464 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.625020678825, Press = -0.232280530178956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -32764.902 -32764.902 -32926.814 -32926.814 313.2294 313.2294 47095.795 47095.795 -2151.1232 -2151.1232 111000 -32769.038 -32769.038 -32930.872 -32930.872 313.07785 313.07785 47053.162 47053.162 3274.3761 3274.3761 Loop time of 548.958 on 1 procs for 1000 steps with 4000 atoms Performance: 0.157 ns/day, 152.488 hours/ns, 1.822 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 548.4 | 548.4 | 548.4 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21678 | 0.21678 | 0.21678 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30789 | 0.30789 | 0.30789 | 0.0 | 0.06 Other | | 0.03687 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285094 ave 285094 max 285094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285094 Ave neighs/atom = 71.2735 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.631661718344, Press = -0.453957511547736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -32769.038 -32769.038 -32930.872 -32930.872 313.07785 313.07785 47053.162 47053.162 3274.3761 3274.3761 112000 -32765.694 -32765.694 -32926.122 -32926.122 310.36056 310.36056 47119.869 47119.869 -5431.1523 -5431.1523 Loop time of 568.491 on 1 procs for 1000 steps with 4000 atoms Performance: 0.152 ns/day, 157.914 hours/ns, 1.759 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 568.05 | 568.05 | 568.05 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088481 | 0.088481 | 0.088481 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3197 | 0.3197 | 0.3197 | 0.0 | 0.06 Other | | 0.03727 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286870 ave 286870 max 286870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286870 Ave neighs/atom = 71.7175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.620653080065, Press = -0.92393948569638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -32765.694 -32765.694 -32926.122 -32926.122 310.36056 310.36056 47119.869 47119.869 -5431.1523 -5431.1523 113000 -32766.427 -32766.427 -32927.754 -32927.754 312.09957 312.09957 47054.603 47054.603 3478.9897 3478.9897 Loop time of 489.338 on 1 procs for 1000 steps with 4000 atoms Performance: 0.177 ns/day, 135.927 hours/ns, 2.044 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 488.94 | 488.94 | 488.94 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13412 | 0.13412 | 0.13412 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.21639 | 0.21639 | 0.21639 | 0.0 | 0.04 Other | | 0.04767 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283980 ave 283980 max 283980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283980 Ave neighs/atom = 70.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.625471935827, Press = 0.390505087823478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -32766.427 -32766.427 -32927.754 -32927.754 312.09957 312.09957 47054.603 47054.603 3478.9897 3478.9897 114000 -32767.341 -32767.341 -32928.505 -32928.505 311.78292 311.78292 47074.136 47074.136 674.01784 674.01784 Loop time of 546.916 on 1 procs for 1000 steps with 4000 atoms Performance: 0.158 ns/day, 151.921 hours/ns, 1.828 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 546.37 | 546.37 | 546.37 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23782 | 0.23782 | 0.23782 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28243 | 0.28243 | 0.28243 | 0.0 | 0.05 Other | | 0.02482 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286460 ave 286460 max 286460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286460 Ave neighs/atom = 71.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.63820707049, Press = -0.723242201674778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -32767.341 -32767.341 -32928.505 -32928.505 311.78292 311.78292 47074.136 47074.136 674.01784 674.01784 115000 -32761.095 -32761.095 -32927.489 -32927.489 321.8992 321.8992 47092.683 47092.683 -1651.5023 -1651.5023 Loop time of 565.856 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 157.182 hours/ns, 1.767 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 565.31 | 565.31 | 565.31 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17466 | 0.17466 | 0.17466 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30162 | 0.30162 | 0.30162 | 0.0 | 0.05 Other | | 0.07294 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286112 ave 286112 max 286112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286112 Ave neighs/atom = 71.528 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.656973649326, Press = -0.179291288091101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -32761.095 -32761.095 -32927.489 -32927.489 321.8992 321.8992 47092.683 47092.683 -1651.5023 -1651.5023 116000 -32769.792 -32769.792 -32929.938 -32929.938 309.81395 309.81395 47065.62 47065.62 1665.3697 1665.3697 Loop time of 527.033 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.398 hours/ns, 1.897 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 526.42 | 526.42 | 526.42 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15907 | 0.15907 | 0.15907 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43081 | 0.43081 | 0.43081 | 0.0 | 0.08 Other | | 0.02371 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285434 ave 285434 max 285434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285434 Ave neighs/atom = 71.3585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.664755849582, Press = -0.460887278295148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -32769.792 -32769.792 -32929.938 -32929.938 309.81395 309.81395 47065.62 47065.62 1665.3697 1665.3697 117000 -32768.728 -32768.728 -32931.298 -32931.298 314.50138 314.50138 47107.141 47107.141 -4232.2399 -4232.2399 Loop time of 540.078 on 1 procs for 1000 steps with 4000 atoms Performance: 0.160 ns/day, 150.022 hours/ns, 1.852 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 539.46 | 539.46 | 539.46 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14086 | 0.14086 | 0.14086 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42954 | 0.42954 | 0.42954 | 0.0 | 0.08 Other | | 0.05192 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286580 ave 286580 max 286580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286580 Ave neighs/atom = 71.645 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.662568495803, Press = -0.653874727756363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -32768.728 -32768.728 -32931.298 -32931.298 314.50138 314.50138 47107.141 47107.141 -4232.2399 -4232.2399 118000 -32769.274 -32769.274 -32929.12 -32929.12 309.23318 309.23318 47053.813 47053.813 3399.6087 3399.6087 Loop time of 336.958 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.599 hours/ns, 2.968 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 336.65 | 336.65 | 336.65 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10817 | 0.10817 | 0.10817 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17547 | 0.17547 | 0.17547 | 0.0 | 0.05 Other | | 0.02466 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285076 ave 285076 max 285076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285076 Ave neighs/atom = 71.269 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.653106946195, Press = 0.269782089688863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -32769.274 -32769.274 -32929.12 -32929.12 309.23318 309.23318 47053.813 47053.813 3399.6087 3399.6087 119000 -32769.127 -32769.127 -32929.894 -32929.894 311.01514 311.01514 47072.09 47072.09 762.28423 762.28423 Loop time of 267.236 on 1 procs for 1000 steps with 4000 atoms Performance: 0.323 ns/day, 74.232 hours/ns, 3.742 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.94 | 266.94 | 266.94 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084799 | 0.084799 | 0.084799 | 0.0 | 0.03 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.18575 | 0.18575 | 0.18575 | 0.0 | 0.07 Other | | 0.02458 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286580 ave 286580 max 286580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286580 Ave neighs/atom = 71.645 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.665409984918, Press = -0.838951683407647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -32769.127 -32769.127 -32929.894 -32929.894 311.01514 311.01514 47072.09 47072.09 762.28423 762.28423 120000 -32762.568 -32762.568 -32925.243 -32925.243 314.70547 314.70547 47100.557 47100.557 -2571.9596 -2571.9596 Loop time of 265.04 on 1 procs for 1000 steps with 4000 atoms Performance: 0.326 ns/day, 73.622 hours/ns, 3.773 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.77 | 264.77 | 264.77 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083974 | 0.083974 | 0.083974 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16569 | 0.16569 | 0.16569 | 0.0 | 0.06 Other | | 0.02468 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286122 ave 286122 max 286122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286122 Ave neighs/atom = 71.5305 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.684152880849, Press = -0.173697017047445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -32762.568 -32762.568 -32925.243 -32925.243 314.70547 314.70547 47100.557 47100.557 -2571.9596 -2571.9596 121000 -32768.102 -32768.102 -32932.421 -32932.421 317.88733 317.88733 47059.128 47059.128 2310.1738 2310.1738 Loop time of 265.361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.326 ns/day, 73.711 hours/ns, 3.768 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.08 | 265.08 | 265.08 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085855 | 0.085855 | 0.085855 | 0.0 | 0.03 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.16745 | 0.16745 | 0.16745 | 0.0 | 0.06 Other | | 0.0251 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284824 ave 284824 max 284824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284824 Ave neighs/atom = 71.206 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.704392118052, Press = -0.351722516089747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -32768.102 -32768.102 -32932.421 -32932.421 317.88733 317.88733 47059.128 47059.128 2310.1738 2310.1738 122000 -32762.63 -32762.63 -32926.909 -32926.909 317.81018 317.81018 47101.023 47101.023 -2770.9476 -2770.9476 Loop time of 264.972 on 1 procs for 1000 steps with 4000 atoms Performance: 0.326 ns/day, 73.603 hours/ns, 3.774 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.7 | 264.7 | 264.7 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083654 | 0.083654 | 0.083654 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16543 | 0.16543 | 0.16543 | 0.0 | 0.06 Other | | 0.02485 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286570 ave 286570 max 286570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286570 Ave neighs/atom = 71.6425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.720838757618, Press = -0.639290396965949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -32762.63 -32762.63 -32926.909 -32926.909 317.81018 317.81018 47101.023 47101.023 -2770.9476 -2770.9476 123000 -32770.016 -32770.016 -32932.682 -32932.682 314.68887 314.68887 47051.393 47051.393 3345.3742 3345.3742 Loop time of 264.73 on 1 procs for 1000 steps with 4000 atoms Performance: 0.326 ns/day, 73.536 hours/ns, 3.777 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.46 | 264.46 | 264.46 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083792 | 0.083792 | 0.083792 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16455 | 0.16455 | 0.16455 | 0.0 | 0.06 Other | | 0.02463 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285034 ave 285034 max 285034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285034 Ave neighs/atom = 71.2585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.725423222928, Press = 0.439140896193899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -32770.016 -32770.016 -32932.682 -32932.682 314.68887 314.68887 47051.393 47051.393 3345.3742 3345.3742 124000 -32764.541 -32764.541 -32926.351 -32926.351 313.03201 313.03201 47071.81 47071.81 1265.8814 1265.8814 Loop time of 265.149 on 1 procs for 1000 steps with 4000 atoms Performance: 0.326 ns/day, 73.652 hours/ns, 3.771 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.88 | 264.88 | 264.88 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083667 | 0.083667 | 0.083667 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16498 | 0.16498 | 0.16498 | 0.0 | 0.06 Other | | 0.02475 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286732 ave 286732 max 286732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286732 Ave neighs/atom = 71.683 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.723118402133, Press = -0.91349201297888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -32764.541 -32764.541 -32926.351 -32926.351 313.03201 313.03201 47071.81 47071.81 1265.8814 1265.8814 125000 -32771.306 -32771.306 -32931.689 -32931.689 310.27071 310.27071 47091.939 47091.939 -2222.6403 -2222.6403 Loop time of 264.845 on 1 procs for 1000 steps with 4000 atoms Performance: 0.326 ns/day, 73.568 hours/ns, 3.776 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.57 | 264.57 | 264.57 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083694 | 0.083694 | 0.083694 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16479 | 0.16479 | 0.16479 | 0.0 | 0.06 Other | | 0.02456 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285232 ave 285232 max 285232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285232 Ave neighs/atom = 71.308 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.708665809943, Press = -0.19668348852939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -32771.306 -32771.306 -32931.689 -32931.689 310.27071 310.27071 47091.939 47091.939 -2222.6403 -2222.6403 126000 -32765.956 -32765.956 -32926.913 -32926.913 311.38139 311.38139 47069.779 47069.779 1466.0537 1466.0537 Loop time of 265.342 on 1 procs for 1000 steps with 4000 atoms Performance: 0.326 ns/day, 73.706 hours/ns, 3.769 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.07 | 265.07 | 265.07 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084288 | 0.084288 | 0.084288 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16539 | 0.16539 | 0.16539 | 0.0 | 0.06 Other | | 0.02466 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285684 ave 285684 max 285684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285684 Ave neighs/atom = 71.421 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.709233652052, Press = -0.252376444840477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -32765.956 -32765.956 -32926.913 -32926.913 311.38139 311.38139 47069.779 47069.779 1466.0537 1466.0537 127000 -32771.934 -32771.934 -32932.956 -32932.956 311.50793 311.50793 47086.385 47086.385 -1644.6581 -1644.6581 Loop time of 264.805 on 1 procs for 1000 steps with 4000 atoms Performance: 0.326 ns/day, 73.557 hours/ns, 3.776 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.53 | 264.53 | 264.53 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083869 | 0.083869 | 0.083869 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16476 | 0.16476 | 0.16476 | 0.0 | 0.06 Other | | 0.02488 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285964 ave 285964 max 285964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285964 Ave neighs/atom = 71.491 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.69576518271, Press = -0.539801680423124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -32771.934 -32771.934 -32932.956 -32932.956 311.50793 311.50793 47086.385 47086.385 -1644.6581 -1644.6581 128000 -32769.322 -32769.322 -32930.437 -32930.437 311.6872 311.6872 47073.128 47073.128 531.57059 531.57059 Loop time of 265.081 on 1 procs for 1000 steps with 4000 atoms Performance: 0.326 ns/day, 73.634 hours/ns, 3.772 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.81 | 264.81 | 264.81 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084217 | 0.084217 | 0.084217 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16516 | 0.16516 | 0.16516 | 0.0 | 0.06 Other | | 0.02536 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285514 ave 285514 max 285514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285514 Ave neighs/atom = 71.3785 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.699405185709, Press = 0.236930899544558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -32769.322 -32769.322 -32930.437 -32930.437 311.6872 311.6872 47073.128 47073.128 531.57059 531.57059 129000 -32765.014 -32765.014 -32929.604 -32929.604 318.40993 318.40993 47053.9 47053.9 3388.0662 3388.0662 Loop time of 265.669 on 1 procs for 1000 steps with 4000 atoms Performance: 0.325 ns/day, 73.797 hours/ns, 3.764 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.39 | 265.39 | 265.39 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083649 | 0.083649 | 0.083649 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16561 | 0.16561 | 0.16561 | 0.0 | 0.06 Other | | 0.0248 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285958 ave 285958 max 285958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285958 Ave neighs/atom = 71.4895 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.69544409502, Press = -0.624906464247198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -32765.014 -32765.014 -32929.604 -32929.604 318.40993 318.40993 47053.9 47053.9 3388.0662 3388.0662 130000 -32769.778 -32769.778 -32932.119 -32932.119 314.05953 314.05953 47100.667 47100.667 -3486.471 -3486.471 Loop time of 265.187 on 1 procs for 1000 steps with 4000 atoms Performance: 0.326 ns/day, 73.663 hours/ns, 3.771 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.91 | 264.91 | 264.91 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084008 | 0.084008 | 0.084008 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16549 | 0.16549 | 0.16549 | 0.0 | 0.06 Other | | 0.02473 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286104 ave 286104 max 286104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286104 Ave neighs/atom = 71.526 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.695152792184, Press = -0.349927081766642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -32769.778 -32769.778 -32932.119 -32932.119 314.05953 314.05953 47100.667 47100.667 -3486.471 -3486.471 131000 -32765.539 -32765.539 -32929.456 -32929.456 317.10952 317.10952 47057.834 47057.834 2855.3852 2855.3852 Loop time of 259.642 on 1 procs for 1000 steps with 4000 atoms Performance: 0.333 ns/day, 72.123 hours/ns, 3.851 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.37 | 259.37 | 259.37 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082829 | 0.082829 | 0.082829 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16267 | 0.16267 | 0.16267 | 0.0 | 0.06 Other | | 0.02412 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284998 ave 284998 max 284998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284998 Ave neighs/atom = 71.2495 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.690302148497, Press = -0.181214804230852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -32765.539 -32765.539 -32929.456 -32929.456 317.10952 317.10952 47057.834 47057.834 2855.3852 2855.3852 132000 -32767.425 -32767.425 -32928.113 -32928.113 310.86076 310.86076 47096.928 47096.928 -2460.783 -2460.783 Loop time of 255.69 on 1 procs for 1000 steps with 4000 atoms Performance: 0.338 ns/day, 71.025 hours/ns, 3.911 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.42 | 255.42 | 255.42 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082563 | 0.082563 | 0.082563 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16226 | 0.16226 | 0.16226 | 0.0 | 0.06 Other | | 0.02406 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286324 ave 286324 max 286324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286324 Ave neighs/atom = 71.581 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.689675977341, Press = -0.609774167978323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -32767.425 -32767.425 -32928.113 -32928.113 310.86076 310.86076 47096.928 47096.928 -2460.783 -2460.783 133000 -32765.757 -32765.757 -32930.093 -32930.093 317.9203 317.9203 47074.517 47074.517 472.21986 472.21986 Loop time of 247.613 on 1 procs for 1000 steps with 4000 atoms Performance: 0.349 ns/day, 68.781 hours/ns, 4.039 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.35 | 247.35 | 247.35 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080765 | 0.080765 | 0.080765 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15854 | 0.15854 | 0.15854 | 0.0 | 0.06 Other | | 0.02336 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285212 ave 285212 max 285212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285212 Ave neighs/atom = 71.303 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.695399117334, Press = -0.0528323827102753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -32765.757 -32765.757 -32930.093 -32930.093 317.9203 317.9203 47074.517 47074.517 472.21986 472.21986 134000 -32761.33 -32761.33 -32924.699 -32924.699 316.04898 316.04898 47081.048 47081.048 212.15203 212.15203 Loop time of 246.763 on 1 procs for 1000 steps with 4000 atoms Performance: 0.350 ns/day, 68.545 hours/ns, 4.052 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 246.5 | 246.5 | 246.5 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081014 | 0.081014 | 0.081014 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15943 | 0.15943 | 0.15943 | 0.0 | 0.06 Other | | 0.02361 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285856 ave 285856 max 285856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285856 Ave neighs/atom = 71.464 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.704956465137, Press = -0.333169158869827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -32761.33 -32761.33 -32924.699 -32924.699 316.04898 316.04898 47081.048 47081.048 212.15203 212.15203 135000 -32770.365 -32770.365 -32930.527 -32930.527 309.84505 309.84505 47076.406 47076.406 75.992615 75.992615 Loop time of 246.074 on 1 procs for 1000 steps with 4000 atoms Performance: 0.351 ns/day, 68.354 hours/ns, 4.064 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 245.81 | 245.81 | 245.81 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081269 | 0.081269 | 0.081269 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15951 | 0.15951 | 0.15951 | 0.0 | 0.06 Other | | 0.02359 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285180 ave 285180 max 285180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285180 Ave neighs/atom = 71.295 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.716046440962, Press = -0.237668847402619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -32770.365 -32770.365 -32930.527 -32930.527 309.84505 309.84505 47076.406 47076.406 75.992615 75.992615 136000 -32764.394 -32764.394 -32929.041 -32929.041 318.52122 318.52122 47073.78 47073.78 740.68132 740.68132 Loop time of 248.146 on 1 procs for 1000 steps with 4000 atoms Performance: 0.348 ns/day, 68.929 hours/ns, 4.030 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.88 | 247.88 | 247.88 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081012 | 0.081012 | 0.081012 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16015 | 0.16015 | 0.16015 | 0.0 | 0.06 Other | | 0.02376 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286116 ave 286116 max 286116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286116 Ave neighs/atom = 71.529 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.709315655412, Press = -0.198964482792783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -32764.394 -32764.394 -32929.041 -32929.041 318.52122 318.52122 47073.78 47073.78 740.68132 740.68132 137000 -32765.174 -32765.174 -32927.073 -32927.073 313.2059 313.2059 47081.64 47081.64 -182.17757 -182.17757 Loop time of 248.045 on 1 procs for 1000 steps with 4000 atoms Performance: 0.348 ns/day, 68.901 hours/ns, 4.032 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.78 | 247.78 | 247.78 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080612 | 0.080612 | 0.080612 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15893 | 0.15893 | 0.15893 | 0.0 | 0.06 Other | | 0.02587 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286006 ave 286006 max 286006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286006 Ave neighs/atom = 71.5015 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.706479709886, Press = -0.589451395602775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -32765.174 -32765.174 -32927.073 -32927.073 313.2059 313.2059 47081.64 47081.64 -182.17757 -182.17757 138000 -32767.299 -32767.299 -32930.433 -32930.433 315.59409 315.59409 47094.725 47094.725 -2424.1322 -2424.1322 Loop time of 248.221 on 1 procs for 1000 steps with 4000 atoms Performance: 0.348 ns/day, 68.950 hours/ns, 4.029 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.95 | 247.95 | 247.95 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081557 | 0.081557 | 0.081557 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16061 | 0.16061 | 0.16061 | 0.0 | 0.06 Other | | 0.02379 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285588 ave 285588 max 285588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285588 Ave neighs/atom = 71.397 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.714360711091, Press = -0.0018140086909384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -32767.299 -32767.299 -32930.433 -32930.433 315.59409 315.59409 47094.725 47094.725 -2424.1322 -2424.1322 139000 -32764.319 -32764.319 -32926.312 -32926.312 313.38726 313.38726 47052.234 47052.234 4025.098 4025.098 Loop time of 248.112 on 1 procs for 1000 steps with 4000 atoms Performance: 0.348 ns/day, 68.920 hours/ns, 4.030 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.85 | 247.85 | 247.85 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081431 | 0.081431 | 0.081431 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15997 | 0.15997 | 0.15997 | 0.0 | 0.06 Other | | 0.02375 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285196 ave 285196 max 285196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285196 Ave neighs/atom = 71.299 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.715808039215, Press = -0.284885664872289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -32764.319 -32764.319 -32926.312 -32926.312 313.38726 313.38726 47052.234 47052.234 4025.098 4025.098 140000 -32768.92 -32768.92 -32930.379 -32930.379 312.35213 312.35213 47100.885 47100.885 -3298.2815 -3298.2815 Loop time of 246.507 on 1 procs for 1000 steps with 4000 atoms Performance: 0.350 ns/day, 68.474 hours/ns, 4.057 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 246.24 | 246.24 | 246.24 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081155 | 0.081155 | 0.081155 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15988 | 0.15988 | 0.15988 | 0.0 | 0.06 Other | | 0.02375 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286250 ave 286250 max 286250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286250 Ave neighs/atom = 71.5625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.705519405582, Press = -0.562572244119867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -32768.92 -32768.92 -32930.379 -32930.379 312.35213 312.35213 47100.885 47100.885 -3298.2815 -3298.2815 141000 -32767.515 -32767.515 -32930.799 -32930.799 315.8824 315.8824 47070.062 47070.062 978.44539 978.44539 Loop time of 248.458 on 1 procs for 1000 steps with 4000 atoms Performance: 0.348 ns/day, 69.016 hours/ns, 4.025 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 248.19 | 248.19 | 248.19 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081181 | 0.081181 | 0.081181 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15885 | 0.15885 | 0.15885 | 0.0 | 0.06 Other | | 0.0238 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285260 ave 285260 max 285260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285260 Ave neighs/atom = 71.315 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.705455776363, Press = 0.0903070711490267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -32767.515 -32767.515 -32930.799 -32930.799 315.8824 315.8824 47070.062 47070.062 978.44539 978.44539 142000 -32768.945 -32768.945 -32929.588 -32929.588 310.77381 310.77381 47068.22 47068.22 1330.686 1330.686 Loop time of 249.184 on 1 procs for 1000 steps with 4000 atoms Performance: 0.347 ns/day, 69.218 hours/ns, 4.013 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 248.92 | 248.92 | 248.92 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081444 | 0.081444 | 0.081444 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15999 | 0.15999 | 0.15999 | 0.0 | 0.06 Other | | 0.02397 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286082 ave 286082 max 286082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286082 Ave neighs/atom = 71.5205 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.690199595288, Press = -0.604583617309121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -32768.945 -32768.945 -32929.588 -32929.588 310.77381 310.77381 47068.22 47068.22 1330.686 1330.686 143000 -32768.105 -32768.105 -32929.157 -32929.157 311.56675 311.56675 47089.943 47089.943 -1615.4562 -1615.4562 Loop time of 247.254 on 1 procs for 1000 steps with 4000 atoms Performance: 0.349 ns/day, 68.682 hours/ns, 4.044 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 246.99 | 246.99 | 246.99 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080928 | 0.080928 | 0.080928 | 0.0 | 0.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15938 | 0.15938 | 0.15938 | 0.0 | 0.06 Other | | 0.0236 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286256 ave 286256 max 286256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286256 Ave neighs/atom = 71.564 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.700134777064, Press = -0.219182712065188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -32768.105 -32768.105 -32929.157 -32929.157 311.56675 311.56675 47089.943 47089.943 -1615.4562 -1615.4562 144000 -32763.2 -32763.2 -32927.01 -32927.01 316.90178 316.90178 47077.065 47077.065 524.56681 524.56681 Loop time of 248.558 on 1 procs for 1000 steps with 4000 atoms Performance: 0.348 ns/day, 69.044 hours/ns, 4.023 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 248.29 | 248.29 | 248.29 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081735 | 0.081735 | 0.081735 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16093 | 0.16093 | 0.16093 | 0.0 | 0.06 Other | | 0.02378 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285378 ave 285378 max 285378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285378 Ave neighs/atom = 71.3445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.713705005067, Press = -0.259454724046433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -32763.2 -32763.2 -32927.01 -32927.01 316.90178 316.90178 47077.065 47077.065 524.56681 524.56681 145000 -32766.762 -32766.762 -32930.014 -32930.014 315.82228 315.82228 47086.144 47086.144 -1107.0895 -1107.0895 Loop time of 248.674 on 1 procs for 1000 steps with 4000 atoms Performance: 0.347 ns/day, 69.076 hours/ns, 4.021 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 248.41 | 248.41 | 248.41 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080907 | 0.080907 | 0.080907 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15941 | 0.15941 | 0.15941 | 0.0 | 0.06 Other | | 0.02372 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285778 ave 285778 max 285778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285778 Ave neighs/atom = 71.4445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.73346446101, Press = -0.342159710623169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -32766.762 -32766.762 -32930.014 -32930.014 315.82228 315.82228 47086.144 47086.144 -1107.0895 -1107.0895 146000 -32762.797 -32762.797 -32926.12 -32926.12 315.95961 315.95961 47067.34 47067.34 1961.7435 1961.7435 Loop time of 245.55 on 1 procs for 1000 steps with 4000 atoms Performance: 0.352 ns/day, 68.208 hours/ns, 4.072 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 245.29 | 245.29 | 245.29 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081196 | 0.081196 | 0.081196 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15848 | 0.15848 | 0.15848 | 0.0 | 0.06 Other | | 0.0235 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285724 ave 285724 max 285724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285724 Ave neighs/atom = 71.431 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.740110704711, Press = -0.104771144548762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -32762.797 -32762.797 -32926.12 -32926.12 315.95961 315.95961 47067.34 47067.34 1961.7435 1961.7435 147000 -32768.501 -32768.501 -32932.391 -32932.391 317.0566 317.0566 47074.449 47074.449 182.41582 182.41582 Loop time of 237.384 on 1 procs for 1000 steps with 4000 atoms Performance: 0.364 ns/day, 65.940 hours/ns, 4.213 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.13 | 237.13 | 237.13 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079656 | 0.079656 | 0.079656 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15581 | 0.15581 | 0.15581 | 0.0 | 0.07 Other | | 0.02305 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285960 ave 285960 max 285960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285960 Ave neighs/atom = 71.49 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.748694854688, Press = -0.698983898707245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -32768.501 -32768.501 -32932.391 -32932.391 317.0566 317.0566 47074.449 47074.449 182.41582 182.41582 148000 -32764.758 -32764.758 -32924.435 -32924.435 308.9061 308.9061 47099.2 47099.2 -2330.8609 -2330.8609 Loop time of 235.268 on 1 procs for 1000 steps with 4000 atoms Performance: 0.367 ns/day, 65.352 hours/ns, 4.250 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.01 | 235.01 | 235.01 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079227 | 0.079227 | 0.079227 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1554 | 0.1554 | 0.1554 | 0.0 | 0.07 Other | | 0.02296 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286158 ave 286158 max 286158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286158 Ave neighs/atom = 71.5395 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.745858569934, Press = -0.0327247540591884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -32764.758 -32764.758 -32924.435 -32924.435 308.9061 308.9061 47099.2 47099.2 -2330.8609 -2330.8609 149000 -32769.269 -32769.269 -32929.399 -32929.399 309.78131 309.78131 47050.681 47050.681 3799.1222 3799.1222 Loop time of 235.244 on 1 procs for 1000 steps with 4000 atoms Performance: 0.367 ns/day, 65.346 hours/ns, 4.251 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.99 | 234.99 | 234.99 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078951 | 0.078951 | 0.078951 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15494 | 0.15494 | 0.15494 | 0.0 | 0.07 Other | | 0.02272 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284878 ave 284878 max 284878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284878 Ave neighs/atom = 71.2195 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.735589507615, Press = -0.294325292025864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -32769.269 -32769.269 -32929.399 -32929.399 309.78131 309.78131 47050.681 47050.681 3799.1222 3799.1222 150000 -32765.513 -32765.513 -32929.702 -32929.702 317.63342 317.63342 47098.033 47098.033 -2707.6615 -2707.6615 Loop time of 235.67 on 1 procs for 1000 steps with 4000 atoms Performance: 0.367 ns/day, 65.464 hours/ns, 4.243 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.41 | 235.41 | 235.41 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08005 | 0.08005 | 0.08005 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15618 | 0.15618 | 0.15618 | 0.0 | 0.07 Other | | 0.02293 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286638 ave 286638 max 286638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286638 Ave neighs/atom = 71.6595 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.737910690184, Press = -0.394546241011162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -32765.513 -32765.513 -32929.702 -32929.702 317.63342 317.63342 47098.033 47098.033 -2707.6615 -2707.6615 151000 -32761.352 -32761.352 -32925.331 -32925.331 317.22846 317.22846 47074.458 47074.458 1068.1148 1068.1148 Loop time of 235.777 on 1 procs for 1000 steps with 4000 atoms Performance: 0.366 ns/day, 65.494 hours/ns, 4.241 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.52 | 235.52 | 235.52 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078612 | 0.078612 | 0.078612 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1538 | 0.1538 | 0.1538 | 0.0 | 0.07 Other | | 0.02293 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285532 ave 285532 max 285532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285532 Ave neighs/atom = 71.383 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.747270701661, Press = -0.150897699028875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -32761.352 -32761.352 -32925.331 -32925.331 317.22846 317.22846 47074.458 47074.458 1068.1148 1068.1148 152000 -32770.551 -32770.551 -32928.083 -32928.083 304.75762 304.75762 47076.828 47076.828 294.28353 294.28353 Loop time of 237.037 on 1 procs for 1000 steps with 4000 atoms Performance: 0.365 ns/day, 65.844 hours/ns, 4.219 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.78 | 236.78 | 236.78 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07966 | 0.07966 | 0.07966 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15523 | 0.15523 | 0.15523 | 0.0 | 0.07 Other | | 0.02285 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285456 ave 285456 max 285456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285456 Ave neighs/atom = 71.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.756379509015, Press = -0.434180408208744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -32770.551 -32770.551 -32928.083 -32928.083 304.75762 304.75762 47076.828 47076.828 294.28353 294.28353 153000 -32764.175 -32764.175 -32925.975 -32925.975 313.0131 313.0131 47090.472 47090.472 -1280.7465 -1280.7465 Loop time of 238.018 on 1 procs for 1000 steps with 4000 atoms Performance: 0.363 ns/day, 66.116 hours/ns, 4.201 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.76 | 237.76 | 237.76 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08001 | 0.08001 | 0.08001 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15627 | 0.15627 | 0.15627 | 0.0 | 0.07 Other | | 0.02294 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285770 ave 285770 max 285770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285770 Ave neighs/atom = 71.4425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.750420381998, Press = -0.219921516273116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -32764.175 -32764.175 -32925.975 -32925.975 313.0131 313.0131 47090.472 47090.472 -1280.7465 -1280.7465 154000 -32764.663 -32764.663 -32927.283 -32927.283 314.59924 314.59924 47041.514 47041.514 5404.4197 5404.4197 Loop time of 235.477 on 1 procs for 1000 steps with 4000 atoms Performance: 0.367 ns/day, 65.410 hours/ns, 4.247 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.22 | 235.22 | 235.22 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079647 | 0.079647 | 0.079647 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15672 | 0.15672 | 0.15672 | 0.0 | 0.07 Other | | 0.02431 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284968 ave 284968 max 284968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284968 Ave neighs/atom = 71.242 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.748112632384, Press = -0.26644334647271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -32764.663 -32764.663 -32927.283 -32927.283 314.59924 314.59924 47041.514 47041.514 5404.4197 5404.4197 155000 -32767.528 -32767.528 -32929.153 -32929.153 312.67418 312.67418 47116.157 47116.157 -5244.9051 -5244.9051 Loop time of 235.113 on 1 procs for 1000 steps with 4000 atoms Performance: 0.367 ns/day, 65.309 hours/ns, 4.253 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.86 | 234.86 | 234.86 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080106 | 0.080106 | 0.080106 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15482 | 0.15482 | 0.15482 | 0.0 | 0.07 Other | | 0.02286 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286784 ave 286784 max 286784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286784 Ave neighs/atom = 71.696 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.753149536797, Press = -0.512446677332023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -32767.528 -32767.528 -32929.153 -32929.153 312.67418 312.67418 47116.157 47116.157 -5244.9051 -5244.9051 156000 -32764.28 -32764.28 -32927.887 -32927.887 316.50786 316.50786 47065.298 47065.298 2044.5488 2044.5488 Loop time of 238.029 on 1 procs for 1000 steps with 4000 atoms Performance: 0.363 ns/day, 66.119 hours/ns, 4.201 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.77 | 237.77 | 237.77 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080156 | 0.080156 | 0.080156 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15689 | 0.15689 | 0.15689 | 0.0 | 0.07 Other | | 0.0231 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284470 ave 284470 max 284470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284470 Ave neighs/atom = 71.1175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.756332780404, Press = -0.0430929559393334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -32764.28 -32764.28 -32927.887 -32927.887 316.50786 316.50786 47065.298 47065.298 2044.5488 2044.5488 157000 -32769.411 -32769.411 -32928.289 -32928.289 307.35995 307.35995 47079.357 47079.357 -94.639525 -94.639525 Loop time of 238.27 on 1 procs for 1000 steps with 4000 atoms Performance: 0.363 ns/day, 66.186 hours/ns, 4.197 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.01 | 238.01 | 238.01 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080413 | 0.080413 | 0.080413 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15637 | 0.15637 | 0.15637 | 0.0 | 0.07 Other | | 0.023 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286104 ave 286104 max 286104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286104 Ave neighs/atom = 71.526 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.759858841347, Press = -0.522160168742597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -32769.411 -32769.411 -32928.289 -32928.289 307.35995 307.35995 47079.357 47079.357 -94.639525 -94.639525 158000 -32766.073 -32766.073 -32929.005 -32929.005 315.20309 315.20309 47087.989 47087.989 -1302.8794 -1302.8794 Loop time of 237.711 on 1 procs for 1000 steps with 4000 atoms Performance: 0.363 ns/day, 66.031 hours/ns, 4.207 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.45 | 237.45 | 237.45 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079839 | 0.079839 | 0.079839 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1552 | 0.1552 | 0.1552 | 0.0 | 0.07 Other | | 0.0228 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285452 ave 285452 max 285452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285452 Ave neighs/atom = 71.363 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.748651283264, Press = -0.0704286386867482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -32766.073 -32766.073 -32929.005 -32929.005 315.20309 315.20309 47087.989 47087.989 -1302.8794 -1302.8794 159000 -32771.12 -32771.12 -32929.65 -32929.65 306.68613 306.68613 47055.184 47055.184 3083.2243 3083.2243 Loop time of 237.943 on 1 procs for 1000 steps with 4000 atoms Performance: 0.363 ns/day, 66.095 hours/ns, 4.203 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.68 | 237.68 | 237.68 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080037 | 0.080037 | 0.080037 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15515 | 0.15515 | 0.15515 | 0.0 | 0.07 Other | | 0.02317 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285364 ave 285364 max 285364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285364 Ave neighs/atom = 71.341 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.746592848647, Press = -0.378964420103154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -32771.12 -32771.12 -32929.65 -32929.65 306.68613 306.68613 47055.184 47055.184 3083.2243 3083.2243 160000 -32765.672 -32765.672 -32926.227 -32926.227 310.60528 310.60528 47126.088 47126.088 -6260.5376 -6260.5376 Loop time of 236.713 on 1 procs for 1000 steps with 4000 atoms Performance: 0.365 ns/day, 65.753 hours/ns, 4.225 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.45 | 236.45 | 236.45 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079664 | 0.079664 | 0.079664 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15503 | 0.15503 | 0.15503 | 0.0 | 0.07 Other | | 0.0229 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286392 ave 286392 max 286392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286392 Ave neighs/atom = 71.598 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.741558251436, Press = -0.361357778699242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -32765.672 -32765.672 -32926.227 -32926.227 310.60528 310.60528 47126.088 47126.088 -6260.5376 -6260.5376 161000 -32766.643 -32766.643 -32928.603 -32928.603 313.3212 313.3212 47051.072 47051.072 3890.445 3890.445 Loop time of 238.816 on 1 procs for 1000 steps with 4000 atoms Performance: 0.362 ns/day, 66.338 hours/ns, 4.187 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.56 | 238.56 | 238.56 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079372 | 0.079372 | 0.079372 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15612 | 0.15612 | 0.15612 | 0.0 | 0.07 Other | | 0.02309 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284054 ave 284054 max 284054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284054 Ave neighs/atom = 71.0135 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.743522446014, Press = -0.00937922485690202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -32766.643 -32766.643 -32928.603 -32928.603 313.3212 313.3212 47051.072 47051.072 3890.445 3890.445 162000 -32771.762 -32771.762 -32933.119 -32933.119 312.15545 312.15545 47083.055 47083.055 -1170.1711 -1170.1711 Loop time of 236.302 on 1 procs for 1000 steps with 4000 atoms Performance: 0.366 ns/day, 65.639 hours/ns, 4.232 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.04 | 236.04 | 236.04 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079444 | 0.079444 | 0.079444 | 0.0 | 0.03 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.15491 | 0.15491 | 0.15491 | 0.0 | 0.07 Other | | 0.02287 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286478 ave 286478 max 286478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286478 Ave neighs/atom = 71.6195 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.742925426476, Press = -0.453584326716798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -32771.762 -32771.762 -32933.119 -32933.119 312.15545 312.15545 47083.055 47083.055 -1170.1711 -1170.1711 163000 -32765.66 -32765.66 -32926.965 -32926.965 312.05543 312.05543 47082.478 47082.478 -320.68869 -320.68869 Loop time of 236.142 on 1 procs for 1000 steps with 4000 atoms Performance: 0.366 ns/day, 65.595 hours/ns, 4.235 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.88 | 235.88 | 235.88 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079932 | 0.079932 | 0.079932 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15593 | 0.15593 | 0.15593 | 0.0 | 0.07 Other | | 0.02309 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286016 ave 286016 max 286016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286016 Ave neighs/atom = 71.504 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.735755657046, Press = -0.127949025507986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -32765.66 -32765.66 -32926.965 -32926.965 312.05543 312.05543 47082.478 47082.478 -320.68869 -320.68869 164000 -32771.567 -32771.567 -32932.48 -32932.48 311.2979 311.2979 47065.932 47065.932 1284.8888 1284.8888 Loop time of 239.88 on 1 procs for 1000 steps with 4000 atoms Performance: 0.360 ns/day, 66.633 hours/ns, 4.169 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.62 | 239.62 | 239.62 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079733 | 0.079733 | 0.079733 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15704 | 0.15704 | 0.15704 | 0.0 | 0.07 Other | | 0.02308 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285406 ave 285406 max 285406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285406 Ave neighs/atom = 71.3515 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.727118591345, Press = -0.310734127247305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -32771.567 -32771.567 -32932.48 -32932.48 311.2979 311.2979 47065.932 47065.932 1284.8888 1284.8888 165000 -32765.992 -32765.992 -32929.282 -32929.282 315.89516 315.89516 47112.502 47112.502 -4729.0804 -4729.0804 Loop time of 239.632 on 1 procs for 1000 steps with 4000 atoms Performance: 0.361 ns/day, 66.565 hours/ns, 4.173 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.37 | 239.37 | 239.37 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079226 | 0.079226 | 0.079226 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15664 | 0.15664 | 0.15664 | 0.0 | 0.07 Other | | 0.0231 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286396 ave 286396 max 286396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286396 Ave neighs/atom = 71.599 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.727286806421, Press = -0.404325142584412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -32765.992 -32765.992 -32929.282 -32929.282 315.89516 315.89516 47112.502 47112.502 -4729.0804 -4729.0804 166000 -32767.304 -32767.304 -32930.002 -32930.002 314.74961 314.74961 47053.978 47053.978 3307.332 3307.332 Loop time of 235.26 on 1 procs for 1000 steps with 4000 atoms Performance: 0.367 ns/day, 65.350 hours/ns, 4.251 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235 | 235 | 235 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079566 | 0.079566 | 0.079566 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15494 | 0.15494 | 0.15494 | 0.0 | 0.07 Other | | 0.02288 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284680 ave 284680 max 284680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284680 Ave neighs/atom = 71.17 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.721568690954, Press = 0.102291197488468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -32767.304 -32767.304 -32930.002 -32930.002 314.74961 314.74961 47053.978 47053.978 3307.332 3307.332 167000 -32767.399 -32767.399 -32928.233 -32928.233 311.14536 311.14536 47079.375 47079.375 -66.109655 -66.109655 Loop time of 237.52 on 1 procs for 1000 steps with 4000 atoms Performance: 0.364 ns/day, 65.978 hours/ns, 4.210 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.26 | 237.26 | 237.26 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079654 | 0.079654 | 0.079654 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15647 | 0.15647 | 0.15647 | 0.0 | 0.07 Other | | 0.02309 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286660 ave 286660 max 286660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286660 Ave neighs/atom = 71.665 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.732070754407, Press = -0.501559495806288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -32767.399 -32767.399 -32928.233 -32928.233 311.14536 311.14536 47079.375 47079.375 -66.109655 -66.109655 168000 -32762.216 -32762.216 -32925.17 -32925.17 315.2442 315.2442 47088.79 47088.79 -894.80405 -894.80405 Loop time of 239.012 on 1 procs for 1000 steps with 4000 atoms Performance: 0.361 ns/day, 66.392 hours/ns, 4.184 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.75 | 238.75 | 238.75 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079122 | 0.079122 | 0.079122 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15631 | 0.15631 | 0.15631 | 0.0 | 0.07 Other | | 0.02319 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285696 ave 285696 max 285696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285696 Ave neighs/atom = 71.424 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.73481000969, Press = -0.198177047548238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -32762.216 -32762.216 -32925.17 -32925.17 315.2442 315.2442 47088.79 47088.79 -894.80405 -894.80405 169000 -32767.022 -32767.022 -32925.117 -32925.117 305.84571 305.84571 47063.772 47063.772 2444.6565 2444.6565 Loop time of 238.128 on 1 procs for 1000 steps with 4000 atoms Performance: 0.363 ns/day, 66.147 hours/ns, 4.199 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.87 | 237.87 | 237.87 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078613 | 0.078613 | 0.078613 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15708 | 0.15708 | 0.15708 | 0.0 | 0.07 Other | | 0.02296 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285340 ave 285340 max 285340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285340 Ave neighs/atom = 71.335 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.749411063581, Press = -0.23138118929342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -32767.022 -32767.022 -32925.117 -32925.117 305.84571 305.84571 47063.772 47063.772 2444.6565 2444.6565 170000 -32762.827 -32762.827 -32925.298 -32925.298 314.31047 314.31047 47101.404 47101.404 -2696.4674 -2696.4674 Loop time of 237.263 on 1 procs for 1000 steps with 4000 atoms Performance: 0.364 ns/day, 65.906 hours/ns, 4.215 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237 | 237 | 237 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080537 | 0.080537 | 0.080537 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15571 | 0.15571 | 0.15571 | 0.0 | 0.07 Other | | 0.02302 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285764 ave 285764 max 285764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285764 Ave neighs/atom = 71.441 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.75460720252, Press = -0.489148135569829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -32762.827 -32762.827 -32925.298 -32925.298 314.31047 314.31047 47101.404 47101.404 -2696.4674 -2696.4674 171000 -32766.814 -32766.814 -32929.558 -32929.558 314.83941 314.83941 47073.333 47073.333 664.11457 664.11457 Loop time of 238.132 on 1 procs for 1000 steps with 4000 atoms Performance: 0.363 ns/day, 66.148 hours/ns, 4.199 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.87 | 237.87 | 237.87 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07993 | 0.07993 | 0.07993 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15655 | 0.15655 | 0.15655 | 0.0 | 0.07 Other | | 0.02317 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284738 ave 284738 max 284738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284738 Ave neighs/atom = 71.1845 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.769184928943, Press = 0.323891983823222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -32766.814 -32766.814 -32929.558 -32929.558 314.83941 314.83941 47073.333 47073.333 664.11457 664.11457 172000 -32765.323 -32765.323 -32928.874 -32928.874 316.40224 316.40224 47064.248 47064.248 2078.863 2078.863 Loop time of 236.649 on 1 procs for 1000 steps with 4000 atoms Performance: 0.365 ns/day, 65.736 hours/ns, 4.226 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.39 | 236.39 | 236.39 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079039 | 0.079039 | 0.079039 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15595 | 0.15595 | 0.15595 | 0.0 | 0.07 Other | | 0.02366 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285916 ave 285916 max 285916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285916 Ave neighs/atom = 71.479 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.770483551817, Press = -0.481983570350755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -32765.323 -32765.323 -32928.874 -32928.874 316.40224 316.40224 47064.248 47064.248 2078.863 2078.863 173000 -32767.421 -32767.421 -32928.965 -32928.965 312.51827 312.51827 47093.735 47093.735 -2134.4566 -2134.4566 Loop time of 235.704 on 1 procs for 1000 steps with 4000 atoms Performance: 0.367 ns/day, 65.473 hours/ns, 4.243 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.45 | 235.45 | 235.45 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078979 | 0.078979 | 0.078979 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15438 | 0.15438 | 0.15438 | 0.0 | 0.07 Other | | 0.02293 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285996 ave 285996 max 285996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285996 Ave neighs/atom = 71.499 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.768594921651, Press = -0.124789394193292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -32767.421 -32767.421 -32928.965 -32928.965 312.51827 312.51827 47093.735 47093.735 -2134.4566 -2134.4566 174000 -32763.124 -32763.124 -32926.303 -32926.303 315.68245 315.68245 47064.483 47064.483 2336.2778 2336.2778 Loop time of 235.725 on 1 procs for 1000 steps with 4000 atoms Performance: 0.367 ns/day, 65.479 hours/ns, 4.242 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.47 | 235.47 | 235.47 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079387 | 0.079387 | 0.079387 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.1548 | 0.1548 | 0.1548 | 0.0 | 0.07 Other | | 0.02299 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285312 ave 285312 max 285312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285312 Ave neighs/atom = 71.328 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.766101879051, Press = -0.229293768657964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -32763.124 -32763.124 -32926.303 -32926.303 315.68245 315.68245 47064.483 47064.483 2336.2778 2336.2778 175000 -32768.3 -32768.3 -32930.871 -32930.871 314.50358 314.50358 47098.597 47098.597 -3004.7596 -3004.7596 Loop time of 236.007 on 1 procs for 1000 steps with 4000 atoms Performance: 0.366 ns/day, 65.557 hours/ns, 4.237 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.75 | 235.75 | 235.75 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079318 | 0.079318 | 0.079318 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1547 | 0.1547 | 0.1547 | 0.0 | 0.07 Other | | 0.0227 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286130 ave 286130 max 286130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286130 Ave neighs/atom = 71.5325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.774703488524, Press = -0.370745718090047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -32768.3 -32768.3 -32930.871 -32930.871 314.50358 314.50358 47098.597 47098.597 -3004.7596 -3004.7596 176000 -32763.203 -32763.203 -32926.135 -32926.135 315.20322 315.20322 47064.29 47064.29 2394.3301 2394.3301 Loop time of 236.55 on 1 procs for 1000 steps with 4000 atoms Performance: 0.365 ns/day, 65.708 hours/ns, 4.227 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.29 | 236.29 | 236.29 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079427 | 0.079427 | 0.079427 | 0.0 | 0.03 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15622 | 0.15622 | 0.15622 | 0.0 | 0.07 Other | | 0.02297 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285512 ave 285512 max 285512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285512 Ave neighs/atom = 71.378 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.785718817679, Press = 0.204761188809834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -32763.203 -32763.203 -32926.135 -32926.135 315.20322 315.20322 47064.29 47064.29 2394.3301 2394.3301 177000 -32769.533 -32769.533 -32931.425 -32931.425 313.19056 313.19056 47062.544 47062.544 1897.316 1897.316 Loop time of 238.398 on 1 procs for 1000 steps with 4000 atoms Performance: 0.362 ns/day, 66.222 hours/ns, 4.195 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.14 | 238.14 | 238.14 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079784 | 0.079784 | 0.079784 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15634 | 0.15634 | 0.15634 | 0.0 | 0.07 Other | | 0.02325 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285996 ave 285996 max 285996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285996 Ave neighs/atom = 71.499 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.784740129187, Press = -0.685821247748895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -32769.533 -32769.533 -32931.425 -32931.425 313.19056 313.19056 47062.544 47062.544 1897.316 1897.316 178000 -32767.811 -32767.811 -32928.831 -32928.831 311.50342 311.50342 47085.731 47085.731 -949.3082 -949.3082 Loop time of 237.17 on 1 procs for 1000 steps with 4000 atoms Performance: 0.364 ns/day, 65.881 hours/ns, 4.216 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.91 | 236.91 | 236.91 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079666 | 0.079666 | 0.079666 | 0.0 | 0.03 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15613 | 0.15613 | 0.15613 | 0.0 | 0.07 Other | | 0.02299 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286086 ave 286086 max 286086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286086 Ave neighs/atom = 71.5215 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.786586934683, Press = -0.166264440993765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -32767.811 -32767.811 -32928.831 -32928.831 311.50342 311.50342 47085.731 47085.731 -949.3082 -949.3082 179000 -32769.805 -32769.805 -32931.247 -32931.247 312.32134 312.32134 47069.707 47069.707 892.12836 892.12836 Loop time of 239.051 on 1 procs for 1000 steps with 4000 atoms Performance: 0.361 ns/day, 66.403 hours/ns, 4.183 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.79 | 238.79 | 238.79 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079414 | 0.079414 | 0.079414 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15535 | 0.15535 | 0.15535 | 0.0 | 0.06 Other | | 0.02293 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285846 ave 285846 max 285846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285846 Ave neighs/atom = 71.4615 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.77237487271, Press = -0.258418141473544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -32769.805 -32769.805 -32931.247 -32931.247 312.32134 312.32134 47069.707 47069.707 892.12836 892.12836 180000 -32767.231 -32767.231 -32928.495 -32928.495 311.97543 311.97543 47093.432 47093.432 -2029.0088 -2029.0088 Loop time of 238.225 on 1 procs for 1000 steps with 4000 atoms Performance: 0.363 ns/day, 66.174 hours/ns, 4.198 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.97 | 237.97 | 237.97 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079701 | 0.079701 | 0.079701 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15584 | 0.15584 | 0.15584 | 0.0 | 0.07 Other | | 0.0229 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286292 ave 286292 max 286292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286292 Ave neighs/atom = 71.573 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.771773262817, Press = -0.238044529467181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -32767.231 -32767.231 -32928.495 -32928.495 311.97543 311.97543 47093.432 47093.432 -2029.0088 -2029.0088 181000 -32764.975 -32764.975 -32925.201 -32925.201 309.96806 309.96806 47060.406 47060.406 2962.9291 2962.9291 Loop time of 238.383 on 1 procs for 1000 steps with 4000 atoms Performance: 0.362 ns/day, 66.218 hours/ns, 4.195 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.12 | 238.12 | 238.12 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079719 | 0.079719 | 0.079719 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.156 | 0.156 | 0.156 | 0.0 | 0.07 Other | | 0.02315 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285352 ave 285352 max 285352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285352 Ave neighs/atom = 71.338 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.762182636655, Press = -0.01364062303157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -32764.975 -32764.975 -32925.201 -32925.201 309.96806 309.96806 47060.406 47060.406 2962.9291 2962.9291 182000 -32768.935 -32768.935 -32929.407 -32929.407 310.44541 310.44541 47079.195 47079.195 -193.75678 -193.75678 Loop time of 240.316 on 1 procs for 1000 steps with 4000 atoms Performance: 0.360 ns/day, 66.754 hours/ns, 4.161 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.05 | 240.05 | 240.05 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08044 | 0.08044 | 0.08044 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15716 | 0.15716 | 0.15716 | 0.0 | 0.07 Other | | 0.02334 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285900 ave 285900 max 285900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285900 Ave neighs/atom = 71.475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.761731575007, Press = -0.584416519483572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -32768.935 -32768.935 -32929.407 -32929.407 310.44541 310.44541 47079.195 47079.195 -193.75678 -193.75678 183000 -32762.082 -32762.082 -32927.993 -32927.993 320.96581 320.96581 47097.146 47097.146 -2355.2887 -2355.2887 Loop time of 237.028 on 1 procs for 1000 steps with 4000 atoms Performance: 0.365 ns/day, 65.841 hours/ns, 4.219 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.77 | 236.77 | 236.77 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0793 | 0.0793 | 0.0793 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15565 | 0.15565 | 0.15565 | 0.0 | 0.07 Other | | 0.02303 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285834 ave 285834 max 285834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285834 Ave neighs/atom = 71.4585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.768247499748, Press = 0.0278703611259012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -32762.082 -32762.082 -32927.993 -32927.993 320.96581 320.96581 47097.146 47097.146 -2355.2887 -2355.2887 184000 -32767.9 -32767.9 -32928.998 -32928.998 311.65526 311.65526 47060.286 47060.286 2530.1085 2530.1085 Loop time of 236.751 on 1 procs for 1000 steps with 4000 atoms Performance: 0.365 ns/day, 65.764 hours/ns, 4.224 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.49 | 236.49 | 236.49 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079629 | 0.079629 | 0.079629 | 0.0 | 0.03 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.15781 | 0.15781 | 0.15781 | 0.0 | 0.07 Other | | 0.02301 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285172 ave 285172 max 285172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285172 Ave neighs/atom = 71.293 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.770998251765, Press = -0.197994286232631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -32767.9 -32767.9 -32928.998 -32928.998 311.65526 311.65526 47060.286 47060.286 2530.1085 2530.1085 185000 -32766.642 -32766.642 -32928.36 -32928.36 312.85471 312.85471 47092.369 47092.369 -1815.4716 -1815.4716 Loop time of 239.064 on 1 procs for 1000 steps with 4000 atoms Performance: 0.361 ns/day, 66.407 hours/ns, 4.183 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.8 | 238.8 | 238.8 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08058 | 0.08058 | 0.08058 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15612 | 0.15612 | 0.15612 | 0.0 | 0.07 Other | | 0.02305 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286462 ave 286462 max 286462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286462 Ave neighs/atom = 71.6155 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.768016849046, Press = -0.347189999825755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -32766.642 -32766.642 -32928.36 -32928.36 312.85471 312.85471 47092.369 47092.369 -1815.4716 -1815.4716 186000 -32765.79 -32765.79 -32928.318 -32928.318 314.422 314.422 47075.079 47075.079 596.90481 596.90481 Loop time of 238.381 on 1 procs for 1000 steps with 4000 atoms Performance: 0.362 ns/day, 66.217 hours/ns, 4.195 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.12 | 238.12 | 238.12 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079272 | 0.079272 | 0.079272 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15584 | 0.15584 | 0.15584 | 0.0 | 0.07 Other | | 0.02292 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285472 ave 285472 max 285472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285472 Ave neighs/atom = 71.368 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.758918463884, Press = -0.0907695713589705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -32765.79 -32765.79 -32928.318 -32928.318 314.422 314.422 47075.079 47075.079 596.90481 596.90481 187000 -32769.431 -32769.431 -32930.997 -32930.997 312.56065 312.56065 47073.868 47073.868 380.72297 380.72297 Loop time of 237.942 on 1 procs for 1000 steps with 4000 atoms Performance: 0.363 ns/day, 66.095 hours/ns, 4.203 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.68 | 237.68 | 237.68 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079129 | 0.079129 | 0.079129 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15554 | 0.15554 | 0.15554 | 0.0 | 0.07 Other | | 0.02275 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285786 ave 285786 max 285786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285786 Ave neighs/atom = 71.4465 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.760915219598, Press = -0.366706649125528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -32769.431 -32769.431 -32930.997 -32930.997 312.56065 312.56065 47073.868 47073.868 380.72297 380.72297 188000 -32766.376 -32766.376 -32928.534 -32928.534 313.70412 313.70412 47097.942 47097.942 -2611.0966 -2611.0966 Loop time of 241.765 on 1 procs for 1000 steps with 4000 atoms Performance: 0.357 ns/day, 67.157 hours/ns, 4.136 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.5 | 241.5 | 241.5 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081485 | 0.081485 | 0.081485 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15834 | 0.15834 | 0.15834 | 0.0 | 0.07 Other | | 0.02337 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285724 ave 285724 max 285724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285724 Ave neighs/atom = 71.431 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.772971006563, Press = -0.0333512751779621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -32766.376 -32766.376 -32928.534 -32928.534 313.70412 313.70412 47097.942 47097.942 -2611.0966 -2611.0966 189000 -32762.336 -32762.336 -32926.557 -32926.557 317.69728 317.69728 47041.917 47041.917 5498.9104 5498.9104 Loop time of 237.311 on 1 procs for 1000 steps with 4000 atoms Performance: 0.364 ns/day, 65.920 hours/ns, 4.214 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.05 | 237.05 | 237.05 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078929 | 0.078929 | 0.078929 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1554 | 0.1554 | 0.1554 | 0.0 | 0.07 Other | | 0.0228 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284998 ave 284998 max 284998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284998 Ave neighs/atom = 71.2495 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.781022034535, Press = -0.237337613273762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -32762.336 -32762.336 -32926.557 -32926.557 317.69728 317.69728 47041.917 47041.917 5498.9104 5498.9104 190000 -32769.417 -32769.417 -32930.627 -32930.627 311.87211 311.87211 47101.721 47101.721 -3457.9914 -3457.9914 Loop time of 238.295 on 1 procs for 1000 steps with 4000 atoms Performance: 0.363 ns/day, 66.193 hours/ns, 4.196 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.04 | 238.04 | 238.04 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079527 | 0.079527 | 0.079527 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15571 | 0.15571 | 0.15571 | 0.0 | 0.07 Other | | 0.02297 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286706 ave 286706 max 286706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286706 Ave neighs/atom = 71.6765 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.790200240414, Press = -0.371950789583131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -32769.417 -32769.417 -32930.627 -32930.627 311.87211 311.87211 47101.721 47101.721 -3457.9914 -3457.9914 191000 -32771.001 -32771.001 -32930.142 -32930.142 307.87034 307.87034 47071.999 47071.999 718.6182 718.6182 Loop time of 239.949 on 1 procs for 1000 steps with 4000 atoms Performance: 0.360 ns/day, 66.652 hours/ns, 4.168 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.69 | 239.69 | 239.69 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080497 | 0.080497 | 0.080497 | 0.0 | 0.03 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.15773 | 0.15773 | 0.15773 | 0.0 | 0.07 Other | | 0.02355 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285078 ave 285078 max 285078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285078 Ave neighs/atom = 71.2695 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.792691397309, Press = -0.0824714323144905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -32771.001 -32771.001 -32930.142 -32930.142 307.87034 307.87034 47071.999 47071.999 718.6182 718.6182 192000 -32765.372 -32765.372 -32926.807 -32926.807 312.30643 312.30643 47076.074 47076.074 641.48537 641.48537 Loop time of 238.532 on 1 procs for 1000 steps with 4000 atoms Performance: 0.362 ns/day, 66.259 hours/ns, 4.192 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.27 | 238.27 | 238.27 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079906 | 0.079906 | 0.079906 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15534 | 0.15534 | 0.15534 | 0.0 | 0.07 Other | | 0.02314 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285974 ave 285974 max 285974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285974 Ave neighs/atom = 71.4935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.785340399043, Press = -0.268029885236138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -32765.372 -32765.372 -32926.807 -32926.807 312.30643 312.30643 47076.074 47076.074 641.48537 641.48537 193000 -32771.033 -32771.033 -32929.103 -32929.103 305.79618 305.79618 47082.152 47082.152 -605.42673 -605.42673 Loop time of 237.706 on 1 procs for 1000 steps with 4000 atoms Performance: 0.363 ns/day, 66.029 hours/ns, 4.207 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.45 | 237.45 | 237.45 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079385 | 0.079385 | 0.079385 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15583 | 0.15583 | 0.15583 | 0.0 | 0.07 Other | | 0.02316 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285832 ave 285832 max 285832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285832 Ave neighs/atom = 71.458 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.77949736816, Press = -0.166043869308364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -32771.033 -32771.033 -32929.103 -32929.103 305.79618 305.79618 47082.152 47082.152 -605.42673 -605.42673 194000 -32764.024 -32764.024 -32926.141 -32926.141 313.62641 313.62641 47064.413 47064.413 2348.2987 2348.2987 Loop time of 237.897 on 1 procs for 1000 steps with 4000 atoms Performance: 0.363 ns/day, 66.083 hours/ns, 4.203 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.64 | 237.64 | 237.64 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078839 | 0.078839 | 0.078839 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15572 | 0.15572 | 0.15572 | 0.0 | 0.07 Other | | 0.02305 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285438 ave 285438 max 285438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285438 Ave neighs/atom = 71.3595 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.779073569522, Press = -0.168990789453307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -32764.024 -32764.024 -32926.141 -32926.141 313.62641 313.62641 47064.413 47064.413 2348.2987 2348.2987 195000 -32770.324 -32770.324 -32929.09 -32929.09 307.14391 307.14391 47099.611 47099.611 -3001.3174 -3001.3174 Loop time of 237.987 on 1 procs for 1000 steps with 4000 atoms Performance: 0.363 ns/day, 66.108 hours/ns, 4.202 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.73 | 237.73 | 237.73 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079277 | 0.079277 | 0.079277 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15631 | 0.15631 | 0.15631 | 0.0 | 0.07 Other | | 0.02309 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286098 ave 286098 max 286098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286098 Ave neighs/atom = 71.5245 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.770692897329, Press = -0.446167249432657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -32770.324 -32770.324 -32929.09 -32929.09 307.14391 307.14391 47099.611 47099.611 -3001.3174 -3001.3174 196000 -32767.711 -32767.711 -32928.496 -32928.496 311.05006 311.05006 47078.794 47078.794 16.734946 16.734946 Loop time of 238.198 on 1 procs for 1000 steps with 4000 atoms Performance: 0.363 ns/day, 66.166 hours/ns, 4.198 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.94 | 237.94 | 237.94 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080232 | 0.080232 | 0.080232 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15684 | 0.15684 | 0.15684 | 0.0 | 0.07 Other | | 0.02335 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285096 ave 285096 max 285096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285096 Ave neighs/atom = 71.274 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.770525676358, Press = 0.124111152861451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -32767.711 -32767.711 -32928.496 -32928.496 311.05006 311.05006 47078.794 47078.794 16.734946 16.734946 197000 -32765.905 -32765.905 -32929.289 -32929.289 316.07617 316.07617 47068.734 47068.734 1360.7951 1360.7951 Loop time of 237.448 on 1 procs for 1000 steps with 4000 atoms Performance: 0.364 ns/day, 65.958 hours/ns, 4.211 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.19 | 237.19 | 237.19 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079431 | 0.079431 | 0.079431 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15513 | 0.15513 | 0.15513 | 0.0 | 0.07 Other | | 0.02297 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285800 ave 285800 max 285800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285800 Ave neighs/atom = 71.45 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.76696268874, Press = -0.345673998614048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -32765.905 -32765.905 -32929.289 -32929.289 316.07617 316.07617 47068.734 47068.734 1360.7951 1360.7951 198000 -32769.493 -32769.493 -32928.374 -32928.374 307.36584 307.36584 47082.837 47082.837 -590.53213 -590.53213 Loop time of 236.001 on 1 procs for 1000 steps with 4000 atoms Performance: 0.366 ns/day, 65.556 hours/ns, 4.237 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.74 | 235.74 | 235.74 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079554 | 0.079554 | 0.079554 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15537 | 0.15537 | 0.15537 | 0.0 | 0.07 Other | | 0.02286 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286152 ave 286152 max 286152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286152 Ave neighs/atom = 71.538 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.767516427788, Press = -0.118067275894943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -32769.493 -32769.493 -32928.374 -32928.374 307.36584 307.36584 47082.837 47082.837 -590.53213 -590.53213 199000 -32771.222 -32771.222 -32931.741 -32931.741 310.53532 310.53532 47072.05 47072.05 526.41522 526.41522 Loop time of 237.042 on 1 procs for 1000 steps with 4000 atoms Performance: 0.364 ns/day, 65.845 hours/ns, 4.219 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.78 | 236.78 | 236.78 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079201 | 0.079201 | 0.079201 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15618 | 0.15618 | 0.15618 | 0.0 | 0.07 Other | | 0.02292 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285542 ave 285542 max 285542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285542 Ave neighs/atom = 71.3855 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.766873346748, Press = -0.257041479036989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -32771.222 -32771.222 -32931.741 -32931.741 310.53532 310.53532 47072.05 47072.05 526.41522 526.41522 200000 -32764.592 -32764.592 -32926.255 -32926.255 312.74774 312.74774 47090.619 47090.619 -1348.6626 -1348.6626 Loop time of 239.014 on 1 procs for 1000 steps with 4000 atoms Performance: 0.361 ns/day, 66.393 hours/ns, 4.184 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.75 | 238.75 | 238.75 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079015 | 0.079015 | 0.079015 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15692 | 0.15692 | 0.15692 | 0.0 | 0.07 Other | | 0.02313 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286062 ave 286062 max 286062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286062 Ave neighs/atom = 71.5155 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.759149250522, Press = -0.145265581935118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -32764.592 -32764.592 -32926.255 -32926.255 312.74774 312.74774 47090.619 47090.619 -1348.6626 -1348.6626 201000 -32766.324 -32766.324 -32926.644 -32926.644 310.14856 310.14856 47053.017 47053.017 3813.5331 3813.5331 Loop time of 237.236 on 1 procs for 1000 steps with 4000 atoms Performance: 0.364 ns/day, 65.899 hours/ns, 4.215 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.98 | 236.98 | 236.98 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079145 | 0.079145 | 0.079145 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15575 | 0.15575 | 0.15575 | 0.0 | 0.07 Other | | 0.02312 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285034 ave 285034 max 285034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285034 Ave neighs/atom = 71.2585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.755758693514, Press = -0.179626630053693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -32766.324 -32766.324 -32926.644 -32926.644 310.14856 310.14856 47053.017 47053.017 3813.5331 3813.5331 202000 -32765.181 -32765.181 -32928.605 -32928.605 316.15523 316.15523 47103.762 47103.762 -3457.4414 -3457.4414 Loop time of 234.354 on 1 procs for 1000 steps with 4000 atoms Performance: 0.369 ns/day, 65.098 hours/ns, 4.267 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.1 | 234.1 | 234.1 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078778 | 0.078778 | 0.078778 | 0.0 | 0.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15455 | 0.15455 | 0.15455 | 0.0 | 0.07 Other | | 0.02279 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286360 ave 286360 max 286360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286360 Ave neighs/atom = 71.59 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.749012139104, Press = -0.373377799152017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -32765.181 -32765.181 -32928.605 -32928.605 316.15523 316.15523 47103.762 47103.762 -3457.4414 -3457.4414 203000 -32767.152 -32767.152 -32926.978 -32926.978 309.19367 309.19367 47067.78 47067.78 1732.7636 1732.7636 Loop time of 256.361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.337 ns/day, 71.211 hours/ns, 3.901 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.09 | 256.09 | 256.09 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085208 | 0.085208 | 0.085208 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16265 | 0.16265 | 0.16265 | 0.0 | 0.06 Other | | 0.02507 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284806 ave 284806 max 284806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284806 Ave neighs/atom = 71.2015 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.749770052362, Press = 0.0149131554406292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -32767.152 -32767.152 -32926.978 -32926.978 309.19367 309.19367 47067.78 47067.78 1732.7636 1732.7636 204000 -32761.835 -32761.835 -32925.658 -32925.658 316.92602 316.92602 47077.608 47077.608 595.51697 595.51697 Loop time of 240.201 on 1 procs for 1000 steps with 4000 atoms Performance: 0.360 ns/day, 66.722 hours/ns, 4.163 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.93 | 239.93 | 239.93 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082107 | 0.082107 | 0.082107 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15922 | 0.15922 | 0.15922 | 0.0 | 0.07 Other | | 0.02437 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286244 ave 286244 max 286244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286244 Ave neighs/atom = 71.561 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.75273816433, Press = -0.419243241251079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -32761.835 -32761.835 -32925.658 -32925.658 316.92602 316.92602 47077.608 47077.608 595.51697 595.51697 205000 -32769.217 -32769.217 -32931.213 -32931.213 313.39166 313.39166 47100.394 47100.394 -3318.3764 -3318.3764 Loop time of 220.989 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.386 hours/ns, 4.525 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.74 | 220.74 | 220.74 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076006 | 0.076006 | 0.076006 | 0.0 | 0.03 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.14985 | 0.14985 | 0.14985 | 0.0 | 0.07 Other | | 0.02243 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285470 ave 285470 max 285470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285470 Ave neighs/atom = 71.3675 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.761651877876, Press = -0.00328967091515005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -32769.217 -32769.217 -32931.213 -32931.213 313.39166 313.39166 47100.394 47100.394 -3318.3764 -3318.3764 206000 -32761.849 -32761.849 -32927.55 -32927.55 320.56027 320.56027 47035.179 47035.179 6286.8818 6286.8818 Loop time of 209.993 on 1 procs for 1000 steps with 4000 atoms Performance: 0.411 ns/day, 58.331 hours/ns, 4.762 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.76 | 209.76 | 209.76 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073402 | 0.073402 | 0.073402 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14335 | 0.14335 | 0.14335 | 0.0 | 0.07 Other | | 0.02101 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285544 ave 285544 max 285544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285544 Ave neighs/atom = 71.386 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.773054366448, Press = -0.15999817508332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -32761.849 -32761.849 -32927.55 -32927.55 320.56027 320.56027 47035.179 47035.179 6286.8818 6286.8818 207000 -32768.261 -32768.261 -32931.237 -32931.237 315.28897 315.28897 47095.963 47095.963 -2709.9533 -2709.9533 Loop time of 205.986 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.218 hours/ns, 4.855 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.75 | 205.75 | 205.75 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07296 | 0.07296 | 0.07296 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14285 | 0.14285 | 0.14285 | 0.0 | 0.07 Other | | 0.02113 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287148 ave 287148 max 287148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287148 Ave neighs/atom = 71.787 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.77670562802, Press = -0.355368781548154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -32768.261 -32768.261 -32931.237 -32931.237 315.28897 315.28897 47095.963 47095.963 -2709.9533 -2709.9533 208000 -32772.709 -32772.709 -32931.507 -32931.507 307.20623 307.20623 47074.701 47074.701 124.82266 124.82266 Loop time of 200.325 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.646 hours/ns, 4.992 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.09 | 200.09 | 200.09 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071893 | 0.071893 | 0.071893 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1405 | 0.1405 | 0.1405 | 0.0 | 0.07 Other | | 0.02078 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285238 ave 285238 max 285238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285238 Ave neighs/atom = 71.3095 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.778058533414, Press = -0.0764788229679325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -32772.709 -32772.709 -32931.507 -32931.507 307.20623 307.20623 47074.701 47074.701 124.82266 124.82266 209000 -32766.283 -32766.283 -32926.956 -32926.956 310.83317 310.83317 47075.592 47075.592 629.48219 629.48219 Loop time of 197.103 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.751 hours/ns, 5.074 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.87 | 196.87 | 196.87 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070453 | 0.070453 | 0.070453 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13843 | 0.13843 | 0.13843 | 0.0 | 0.07 Other | | 0.02025 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286274 ave 286274 max 286274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286274 Ave neighs/atom = 71.5685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.77118669578, Press = -0.352072338702256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -32766.283 -32766.283 -32926.956 -32926.956 310.83317 310.83317 47075.592 47075.592 629.48219 629.48219 210000 -32773.017 -32773.017 -32930.776 -32930.776 305.19608 305.19608 47099.083 47099.083 -3205.3441 -3205.3441 Loop time of 195.196 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.221 hours/ns, 5.123 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.97 | 194.97 | 194.97 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069568 | 0.069568 | 0.069568 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13707 | 0.13707 | 0.13707 | 0.0 | 0.07 Other | | 0.01979 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285670 ave 285670 max 285670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285670 Ave neighs/atom = 71.4175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.765619338883, Press = -0.0827197369114868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -32773.017 -32773.017 -32930.776 -32930.776 305.19608 305.19608 47099.083 47099.083 -3205.3441 -3205.3441 211000 -32765.806 -32765.806 -32928.223 -32928.223 314.20609 314.20609 47029.316 47029.316 6939.5301 6939.5301 Loop time of 192.678 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.522 hours/ns, 5.190 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.45 | 192.45 | 192.45 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069007 | 0.069007 | 0.069007 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13542 | 0.13542 | 0.13542 | 0.0 | 0.07 Other | | 0.01894 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285266 ave 285266 max 285266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285266 Ave neighs/atom = 71.3165 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.76386977333, Press = -0.0657032790967546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -32765.806 -32765.806 -32928.223 -32928.223 314.20609 314.20609 47029.316 47029.316 6939.5301 6939.5301 212000 -32769.425 -32769.425 -32932.47 -32932.47 315.42239 315.42239 47099.688 47099.688 -3347.0381 -3347.0381 Loop time of 195.69 on 1 procs for 1000 steps with 4000 atoms Performance: 0.442 ns/day, 54.358 hours/ns, 5.110 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.47 | 195.47 | 195.47 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068842 | 0.068842 | 0.068842 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13687 | 0.13687 | 0.13687 | 0.0 | 0.07 Other | | 0.01897 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287180 ave 287180 max 287180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287180 Ave neighs/atom = 71.795 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.76011456988, Press = -0.429861893870076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -32769.425 -32769.425 -32932.47 -32932.47 315.42239 315.42239 47099.688 47099.688 -3347.0381 -3347.0381 213000 -32764.533 -32764.533 -32927.568 -32927.568 315.40332 315.40332 47077.093 47077.093 407.55706 407.55706 Loop time of 194.328 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.980 hours/ns, 5.146 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.1 | 194.1 | 194.1 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068977 | 0.068977 | 0.068977 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13578 | 0.13578 | 0.13578 | 0.0 | 0.07 Other | | 0.02026 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285412 ave 285412 max 285412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285412 Ave neighs/atom = 71.353 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.759379160689, Press = -0.0602268450992164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -32764.533 -32764.533 -32927.568 -32927.568 315.40332 315.40332 47077.093 47077.093 407.55706 407.55706 214000 -32770.623 -32770.623 -32929.068 -32929.068 306.52302 306.52302 47076.865 47076.865 139.67823 139.67823 Loop time of 193.169 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.658 hours/ns, 5.177 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.94 | 192.94 | 192.94 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07013 | 0.07013 | 0.07013 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13746 | 0.13746 | 0.13746 | 0.0 | 0.07 Other | | 0.01912 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285608 ave 285608 max 285608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285608 Ave neighs/atom = 71.402 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.755327770663, Press = -0.294956420438272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -32770.623 -32770.623 -32929.068 -32929.068 306.52302 306.52302 47076.865 47076.865 139.67823 139.67823 215000 -32766.43 -32766.43 -32928.792 -32928.792 314.10004 314.10004 47081.781 47081.781 -412.8284 -412.8284 Loop time of 192.825 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.562 hours/ns, 5.186 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.6 | 192.6 | 192.6 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068491 | 0.068491 | 0.068491 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13624 | 0.13624 | 0.13624 | 0.0 | 0.07 Other | | 0.01891 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286054 ave 286054 max 286054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286054 Ave neighs/atom = 71.5135 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.758526315796, Press = -0.0593330787804479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -32766.43 -32766.43 -32928.792 -32928.792 314.10004 314.10004 47081.781 47081.781 -412.8284 -412.8284 216000 -32770.379 -32770.379 -32932.572 -32932.572 313.77211 313.77211 47053.947 47053.947 2982.4998 2982.4998 Loop time of 193.656 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.793 hours/ns, 5.164 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.43 | 193.43 | 193.43 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069551 | 0.069551 | 0.069551 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13653 | 0.13653 | 0.13653 | 0.0 | 0.07 Other | | 0.01924 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286002 ave 286002 max 286002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286002 Ave neighs/atom = 71.5005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.761145522035, Press = -0.34819374297599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -32770.379 -32770.379 -32932.572 -32932.572 313.77211 313.77211 47053.947 47053.947 2982.4998 2982.4998 217000 -32766.131 -32766.131 -32926.298 -32926.298 309.85443 309.85443 47115.892 47115.892 -4897.9312 -4897.9312 Loop time of 192.759 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.544 hours/ns, 5.188 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.54 | 192.54 | 192.54 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068816 | 0.068816 | 0.068816 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13562 | 0.13562 | 0.13562 | 0.0 | 0.07 Other | | 0.01894 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287004 ave 287004 max 287004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287004 Ave neighs/atom = 71.751 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.765241595525, Press = -0.177195083703932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -32766.131 -32766.131 -32926.298 -32926.298 309.85443 309.85443 47115.892 47115.892 -4897.9312 -4897.9312 218000 -32768.271 -32768.271 -32928.099 -32928.099 309.19765 309.19765 47054.79 47054.79 3351.9415 3351.9415 Loop time of 194.571 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.047 hours/ns, 5.140 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.34 | 194.34 | 194.34 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069545 | 0.069545 | 0.069545 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13726 | 0.13726 | 0.13726 | 0.0 | 0.07 Other | | 0.01918 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284756 ave 284756 max 284756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284756 Ave neighs/atom = 71.189 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.763833428149, Press = 0.023794218186187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -32768.271 -32768.271 -32928.099 -32928.099 309.19765 309.19765 47054.79 47054.79 3351.9415 3351.9415 219000 -32764.281 -32764.281 -32927.387 -32927.387 315.53866 315.53866 47080.995 47080.995 -102.09715 -102.09715 Loop time of 193.968 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.880 hours/ns, 5.155 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.74 | 193.74 | 193.74 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069402 | 0.069402 | 0.069402 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13625 | 0.13625 | 0.13625 | 0.0 | 0.07 Other | | 0.01911 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286296 ave 286296 max 286296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286296 Ave neighs/atom = 71.574 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.773849241051, Press = -0.374948718693386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -32764.281 -32764.281 -32927.387 -32927.387 315.53866 315.53866 47080.995 47080.995 -102.09715 -102.09715 220000 -32766.078 -32766.078 -32928.9 -32928.9 314.99121 314.99121 47093.002 47093.002 -2001.5177 -2001.5177 Loop time of 194.229 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.953 hours/ns, 5.149 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.01 | 194.01 | 194.01 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068486 | 0.068486 | 0.068486 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13618 | 0.13618 | 0.13618 | 0.0 | 0.07 Other | | 0.01916 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285574 ave 285574 max 285574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285574 Ave neighs/atom = 71.3935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.780145758199, Press = -0.074678864503146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -32766.078 -32766.078 -32928.9 -32928.9 314.99121 314.99121 47093.002 47093.002 -2001.5177 -2001.5177 221000 -32768.936 -32768.936 -32932.233 -32932.233 315.90875 315.90875 47052.131 47052.131 3292.3014 3292.3014 Loop time of 192.085 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.357 hours/ns, 5.206 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.86 | 191.86 | 191.86 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068853 | 0.068853 | 0.068853 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13555 | 0.13555 | 0.13555 | 0.0 | 0.07 Other | | 0.01879 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285296 ave 285296 max 285296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285296 Ave neighs/atom = 71.324 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.784756415745, Press = -0.158631483086788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -32768.936 -32768.936 -32932.233 -32932.233 315.90875 315.90875 47052.131 47052.131 3292.3014 3292.3014 222000 -32760.647 -32760.647 -32923.696 -32923.696 315.43066 315.43066 47109.904 47109.904 -3683.1096 -3683.1096 Loop time of 192.445 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.457 hours/ns, 5.196 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.22 | 192.22 | 192.22 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068183 | 0.068183 | 0.068183 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13487 | 0.13487 | 0.13487 | 0.0 | 0.07 Other | | 0.0189 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286740 ave 286740 max 286740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286740 Ave neighs/atom = 71.685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.788996313583, Press = -0.286207357200762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -32760.647 -32760.647 -32923.696 -32923.696 315.43066 315.43066 47109.904 47109.904 -3683.1096 -3683.1096 223000 -32767.67 -32767.67 -32930.428 -32930.428 314.86703 314.86703 47056.677 47056.677 2867.0094 2867.0094 Loop time of 192.157 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.377 hours/ns, 5.204 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.93 | 191.93 | 191.93 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068244 | 0.068244 | 0.068244 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13586 | 0.13586 | 0.13586 | 0.0 | 0.07 Other | | 0.01905 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284438 ave 284438 max 284438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284438 Ave neighs/atom = 71.1095 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.798884770984, Press = 0.0951414531321303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -32767.67 -32767.67 -32930.428 -32930.428 314.86703 314.86703 47056.677 47056.677 2867.0094 2867.0094 224000 -32765.32 -32765.32 -32927.749 -32927.749 314.23127 314.23127 47079.998 47079.998 -27.568729 -27.568729 Loop time of 191.815 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.282 hours/ns, 5.213 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.59 | 191.59 | 191.59 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068757 | 0.068757 | 0.068757 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13439 | 0.13439 | 0.13439 | 0.0 | 0.07 Other | | 0.01881 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286444 ave 286444 max 286444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286444 Ave neighs/atom = 71.611 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.805951416899, Press = -0.360336195189921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -32765.32 -32765.32 -32927.749 -32927.749 314.23127 314.23127 47079.998 47079.998 -27.568729 -27.568729 225000 -32763.059 -32763.059 -32927.322 -32927.322 317.7771 317.7771 47093.154 47093.154 -1778.3862 -1778.3862 Loop time of 192.038 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.344 hours/ns, 5.207 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.81 | 191.81 | 191.81 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068691 | 0.068691 | 0.068691 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13541 | 0.13541 | 0.13541 | 0.0 | 0.07 Other | | 0.01887 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285642 ave 285642 max 285642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285642 Ave neighs/atom = 71.4105 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.807157262838, Press = -0.0851759180472599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -32763.059 -32763.059 -32927.322 -32927.322 317.7771 317.7771 47093.154 47093.154 -1778.3862 -1778.3862 226000 -32766.544 -32766.544 -32930.725 -32930.725 317.62048 317.62048 47063.304 47063.304 1972.3432 1972.3432 Loop time of 194.035 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.899 hours/ns, 5.154 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.81 | 193.81 | 193.81 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069299 | 0.069299 | 0.069299 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13702 | 0.13702 | 0.13702 | 0.0 | 0.07 Other | | 0.01905 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285308 ave 285308 max 285308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285308 Ave neighs/atom = 71.327 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.810685255836, Press = -0.191511575748234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -32766.544 -32766.544 -32930.725 -32930.725 317.62048 317.62048 47063.304 47063.304 1972.3432 1972.3432 227000 -32765.221 -32765.221 -32925.744 -32925.744 310.54239 310.54239 47104.086 47104.086 -3137.4032 -3137.4032 Loop time of 193.765 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.824 hours/ns, 5.161 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.54 | 193.54 | 193.54 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0689 | 0.0689 | 0.0689 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13583 | 0.13583 | 0.13583 | 0.0 | 0.07 Other | | 0.01899 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286578 ave 286578 max 286578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286578 Ave neighs/atom = 71.6445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.822534946731, Press = -0.228836683215502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -32765.221 -32765.221 -32925.744 -32925.744 310.54239 310.54239 47104.086 47104.086 -3137.4032 -3137.4032 228000 -32766.734 -32766.734 -32927.366 -32927.366 310.75467 310.75467 47047.193 47047.193 4513.7489 4513.7489 Loop time of 193.375 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.715 hours/ns, 5.171 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.15 | 193.15 | 193.15 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06916 | 0.06916 | 0.06916 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13603 | 0.13603 | 0.13603 | 0.0 | 0.07 Other | | 0.01907 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284946 ave 284946 max 284946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284946 Ave neighs/atom = 71.2365 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.828349754108, Press = 0.0499844119014213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -32766.734 -32766.734 -32927.366 -32927.366 310.75467 310.75467 47047.193 47047.193 4513.7489 4513.7489 229000 -32770.336 -32770.336 -32928.03 -32928.03 305.0685 305.0685 47083.278 47083.278 -610.37253 -610.37253 Loop time of 193.019 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.616 hours/ns, 5.181 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.79 | 192.79 | 192.79 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069592 | 0.069592 | 0.069592 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1362 | 0.1362 | 0.1362 | 0.0 | 0.07 Other | | 0.01894 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286620 ave 286620 max 286620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286620 Ave neighs/atom = 71.655 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.831198208087, Press = -0.456877680893183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -32770.336 -32770.336 -32928.03 -32928.03 305.0685 305.0685 47083.278 47083.278 -610.37253 -610.37253 230000 -32764.984 -32764.984 -32926.733 -32926.733 312.91557 312.91557 47087.916 47087.916 -1009.7633 -1009.7633 Loop time of 192.918 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.588 hours/ns, 5.184 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.7 | 192.7 | 192.7 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068563 | 0.068563 | 0.068563 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13595 | 0.13595 | 0.13595 | 0.0 | 0.07 Other | | 0.01882 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285856 ave 285856 max 285856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285856 Ave neighs/atom = 71.464 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.83451767201, Press = -0.0523587492573063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -32764.984 -32764.984 -32926.733 -32926.733 312.91557 312.91557 47087.916 47087.916 -1009.7633 -1009.7633 231000 -32761.562 -32761.562 -32924.705 -32924.705 315.61096 315.61096 47070.633 47070.633 1671.1603 1671.1603 Loop time of 192.879 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.578 hours/ns, 5.185 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.66 | 192.66 | 192.66 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068507 | 0.068507 | 0.068507 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13584 | 0.13584 | 0.13584 | 0.0 | 0.07 Other | | 0.01895 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285238 ave 285238 max 285238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285238 Ave neighs/atom = 71.3095 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.835651373874, Press = -0.115801229932421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -32761.562 -32761.562 -32924.705 -32924.705 315.61096 315.61096 47070.633 47070.633 1671.1603 1671.1603 232000 -32768.527 -32768.527 -32928.958 -32928.958 310.36466 310.36466 47086.633 47086.633 -1122.682 -1122.682 Loop time of 193.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.703 hours/ns, 5.173 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.11 | 193.11 | 193.11 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069315 | 0.069315 | 0.069315 | 0.0 | 0.04 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.13607 | 0.13607 | 0.13607 | 0.0 | 0.07 Other | | 0.01895 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285738 ave 285738 max 285738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285738 Ave neighs/atom = 71.4345 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.845251701503, Press = -0.300558586581437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -32768.527 -32768.527 -32928.958 -32928.958 310.36466 310.36466 47086.633 47086.633 -1122.682 -1122.682 233000 -32758.349 -32758.349 -32924.692 -32924.692 321.80302 321.80302 47082.662 47082.662 106.9544 106.9544 Loop time of 192.419 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.450 hours/ns, 5.197 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.2 | 192.2 | 192.2 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068994 | 0.068994 | 0.068994 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13509 | 0.13509 | 0.13509 | 0.0 | 0.07 Other | | 0.01897 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285962 ave 285962 max 285962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285962 Ave neighs/atom = 71.4905 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.852512784306, Press = 0.0836030727229538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -32758.349 -32758.349 -32924.692 -32924.692 321.80302 321.80302 47082.662 47082.662 106.9544 106.9544 234000 -32768.838 -32768.838 -32929.119 -32929.119 310.0741 310.0741 47047.73 47047.73 4263.2121 4263.2121 Loop time of 192.518 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.477 hours/ns, 5.194 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.29 | 192.29 | 192.29 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068982 | 0.068982 | 0.068982 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.13541 | 0.13541 | 0.13541 | 0.0 | 0.07 Other | | 0.01908 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285548 ave 285548 max 285548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285548 Ave neighs/atom = 71.387 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.857638395871, Press = -0.483999627138551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -32768.838 -32768.838 -32929.119 -32929.119 310.0741 310.0741 47047.73 47047.73 4263.2121 4263.2121 235000 -32769.46 -32769.46 -32932.028 -32932.028 314.49998 314.49998 47110.316 47110.316 -4797.3162 -4797.3162 Loop time of 192.344 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.429 hours/ns, 5.199 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.12 | 192.12 | 192.12 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068361 | 0.068361 | 0.068361 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13526 | 0.13526 | 0.13526 | 0.0 | 0.07 Other | | 0.01878 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286822 ave 286822 max 286822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286822 Ave neighs/atom = 71.7055 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.860045941889, Press = -0.078633803280311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -32769.46 -32769.46 -32932.028 -32932.028 314.49998 314.49998 47110.316 47110.316 -4797.3162 -4797.3162 236000 -32767.254 -32767.254 -32928.943 -32928.943 312.79834 312.79834 47054.517 47054.517 3353.5896 3353.5896 Loop time of 194.36 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.989 hours/ns, 5.145 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.14 | 194.14 | 194.14 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068643 | 0.068643 | 0.068643 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13628 | 0.13628 | 0.13628 | 0.0 | 0.07 Other | | 0.01915 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285036 ave 285036 max 285036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285036 Ave neighs/atom = 71.259 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.849447511316, Press = -0.00991041816420041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -32767.254 -32767.254 -32928.943 -32928.943 312.79834 312.79834 47054.517 47054.517 3353.5896 3353.5896 237000 -32770.156 -32770.156 -32928.342 -32928.342 306.02198 306.02198 47079.638 47079.638 -107.99834 -107.99834 Loop time of 193.981 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.884 hours/ns, 5.155 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.76 | 193.76 | 193.76 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068616 | 0.068616 | 0.068616 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13607 | 0.13607 | 0.13607 | 0.0 | 0.07 Other | | 0.019 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286270 ave 286270 max 286270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286270 Ave neighs/atom = 71.5675 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.850827316471, Press = -0.261071810251586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -32770.156 -32770.156 -32928.342 -32928.342 306.02198 306.02198 47079.638 47079.638 -107.99834 -107.99834 238000 -32765.83 -32765.83 -32929.547 -32929.547 316.722 316.722 47084.569 47084.569 -848.61341 -848.61341 Loop time of 193.322 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.701 hours/ns, 5.173 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.1 | 193.1 | 193.1 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070286 | 0.070286 | 0.070286 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1359 | 0.1359 | 0.1359 | 0.0 | 0.07 Other | | 0.01902 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285598 ave 285598 max 285598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285598 Ave neighs/atom = 71.3995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.849788427241, Press = -0.103726551197395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -32765.83 -32765.83 -32929.547 -32929.547 316.722 316.722 47084.569 47084.569 -848.61341 -848.61341 239000 -32771.524 -32771.524 -32929.621 -32929.621 305.84897 305.84897 47068.856 47068.856 1170.632 1170.632 Loop time of 193.697 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.805 hours/ns, 5.163 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.47 | 193.47 | 193.47 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0697 | 0.0697 | 0.0697 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13682 | 0.13682 | 0.13682 | 0.0 | 0.07 Other | | 0.01898 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285898 ave 285898 max 285898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285898 Ave neighs/atom = 71.4745 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.841891825457, Press = -0.0814705762832465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -32771.524 -32771.524 -32929.621 -32929.621 305.84897 305.84897 47068.856 47068.856 1170.632 1170.632 240000 -32765.72 -32765.72 -32927.66 -32927.66 313.28429 313.28429 47089.533 47089.533 -1306.4962 -1306.4962 Loop time of 192.765 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.546 hours/ns, 5.188 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.54 | 192.54 | 192.54 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068424 | 0.068424 | 0.068424 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1361 | 0.1361 | 0.1361 | 0.0 | 0.07 Other | | 0.01888 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286150 ave 286150 max 286150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286150 Ave neighs/atom = 71.5375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.838349502936, Press = -0.307459707544629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -32765.72 -32765.72 -32927.66 -32927.66 313.28429 313.28429 47089.533 47089.533 -1306.4962 -1306.4962 241000 -32762.099 -32762.099 -32926.556 -32926.556 318.15376 318.15376 47089.042 47089.042 -1085.6233 -1085.6233 Loop time of 193.159 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.655 hours/ns, 5.177 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.94 | 192.94 | 192.94 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068704 | 0.068704 | 0.068704 | 0.0 | 0.04 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.1364 | 0.1364 | 0.1364 | 0.0 | 0.07 Other | | 0.01902 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285486 ave 285486 max 285486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285486 Ave neighs/atom = 71.3715 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.837846491251, Press = 0.114911090218975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -32762.099 -32762.099 -32926.556 -32926.556 318.15376 318.15376 47089.042 47089.042 -1085.6233 -1085.6233 242000 -32768.824 -32768.824 -32931.026 -32931.026 313.79201 313.79201 47055.335 47055.335 3020.0436 3020.0436 Loop time of 191.699 on 1 procs for 1000 steps with 4000 atoms Performance: 0.451 ns/day, 53.250 hours/ns, 5.217 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.48 | 191.48 | 191.48 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068762 | 0.068762 | 0.068762 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13572 | 0.13572 | 0.13572 | 0.0 | 0.07 Other | | 0.01893 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285592 ave 285592 max 285592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285592 Ave neighs/atom = 71.398 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.844721067578, Press = -0.236499106770009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -32768.824 -32768.824 -32931.026 -32931.026 313.79201 313.79201 47055.335 47055.335 3020.0436 3020.0436 243000 -32761.958 -32761.958 -32925.369 -32925.369 316.12903 316.12903 47091.269 47091.269 -1259.9224 -1259.9224 Loop time of 192.628 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.508 hours/ns, 5.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.4 | 192.4 | 192.4 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069061 | 0.069061 | 0.069061 | 0.0 | 0.04 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.13591 | 0.13591 | 0.13591 | 0.0 | 0.07 Other | | 0.01884 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286742 ave 286742 max 286742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286742 Ave neighs/atom = 71.6855 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.854642202514, Press = -0.185433394532565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -32761.958 -32761.958 -32925.369 -32925.369 316.12903 316.12903 47091.269 47091.269 -1259.9224 -1259.9224 244000 -32765.206 -32765.206 -32925.986 -32925.986 311.0394 311.0394 47075.508 47075.508 817.58107 817.58107 Loop time of 192.11 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.364 hours/ns, 5.205 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.89 | 191.89 | 191.89 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068645 | 0.068645 | 0.068645 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13657 | 0.13657 | 0.13657 | 0.0 | 0.07 Other | | 0.01903 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285308 ave 285308 max 285308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285308 Ave neighs/atom = 71.327 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.857630573421, Press = -0.0664936363040879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -32765.206 -32765.206 -32925.986 -32925.986 311.0394 311.0394 47075.508 47075.508 817.58107 817.58107 245000 -32766.956 -32766.956 -32929.989 -32929.989 315.39789 315.39789 47075.441 47075.441 370.28857 370.28857 Loop time of 193.628 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.786 hours/ns, 5.165 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.4 | 193.4 | 193.4 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068698 | 0.068698 | 0.068698 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13649 | 0.13649 | 0.13649 | 0.0 | 0.07 Other | | 0.01907 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286016 ave 286016 max 286016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286016 Ave neighs/atom = 71.504 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.861755674558, Press = -0.140690816620692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -32766.956 -32766.956 -32929.989 -32929.989 315.39789 315.39789 47075.441 47075.441 370.28857 370.28857 246000 -32763.863 -32763.863 -32928.177 -32928.177 317.87633 317.87633 47090.957 47090.957 -1532.2326 -1532.2326 Loop time of 193.248 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.680 hours/ns, 5.175 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.02 | 193.02 | 193.02 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068623 | 0.068623 | 0.068623 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13639 | 0.13639 | 0.13639 | 0.0 | 0.07 Other | | 0.01886 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286138 ave 286138 max 286138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286138 Ave neighs/atom = 71.5345 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.864633849395, Press = -0.181073327096956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -32763.863 -32763.863 -32928.177 -32928.177 317.87633 317.87633 47090.957 47090.957 -1532.2326 -1532.2326 247000 -32765.016 -32765.016 -32928.033 -32928.033 315.36832 315.36832 47073.007 47073.007 906.33182 906.33182 Loop time of 192.599 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.500 hours/ns, 5.192 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.38 | 192.38 | 192.38 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068818 | 0.068818 | 0.068818 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13587 | 0.13587 | 0.13587 | 0.0 | 0.07 Other | | 0.01867 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285560 ave 285560 max 285560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285560 Ave neighs/atom = 71.39 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.867306045689, Press = -0.124251885394522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -32765.016 -32765.016 -32928.033 -32928.033 315.36832 315.36832 47073.007 47073.007 906.33182 906.33182 248000 -32767.654 -32767.654 -32929.161 -32929.161 312.44641 312.44641 47081.914 47081.914 -533.57523 -533.57523 Loop time of 192.095 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.360 hours/ns, 5.206 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.87 | 191.87 | 191.87 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0687 | 0.0687 | 0.0687 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13585 | 0.13585 | 0.13585 | 0.0 | 0.07 Other | | 0.01892 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286034 ave 286034 max 286034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286034 Ave neighs/atom = 71.5085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.877427744403, Press = -0.281929455480233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -32767.654 -32767.654 -32929.161 -32929.161 312.44641 312.44641 47081.914 47081.914 -533.57523 -533.57523 249000 -32767.461 -32767.461 -32929.82 -32929.82 314.09454 314.09454 47086.54 47086.54 -1232.6166 -1232.6166 Loop time of 193.174 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.660 hours/ns, 5.177 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.95 | 192.95 | 192.95 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068712 | 0.068712 | 0.068712 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13621 | 0.13621 | 0.13621 | 0.0 | 0.07 Other | | 0.01901 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285390 ave 285390 max 285390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285390 Ave neighs/atom = 71.3475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.883716155766, Press = 0.0710210743356075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -32767.461 -32767.461 -32929.82 -32929.82 314.09454 314.09454 47086.54 47086.54 -1232.6166 -1232.6166 250000 -32770.795 -32770.795 -32932.949 -32932.949 313.69864 313.69864 47047.568 47047.568 3811.4553 3811.4553 Loop time of 194.078 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.910 hours/ns, 5.153 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.85 | 193.85 | 193.85 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069299 | 0.069299 | 0.069299 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13667 | 0.13667 | 0.13667 | 0.0 | 0.07 Other | | 0.01919 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285524 ave 285524 max 285524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285524 Ave neighs/atom = 71.381 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.888146523501, Press = -0.253495321415559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -32770.795 -32770.795 -32932.949 -32932.949 313.69864 313.69864 47047.568 47047.568 3811.4553 3811.4553 251000 -32763.094 -32763.094 -32925.889 -32925.889 314.93665 314.93665 47107.898 47107.898 -3658.3628 -3658.3628 Loop time of 192.645 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.512 hours/ns, 5.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.42 | 192.42 | 192.42 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068565 | 0.068565 | 0.068565 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13597 | 0.13597 | 0.13597 | 0.0 | 0.07 Other | | 0.01901 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286996 ave 286996 max 286996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286996 Ave neighs/atom = 71.749 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.89080377811, Press = -0.170681513903964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -32763.094 -32763.094 -32925.889 -32925.889 314.93665 314.93665 47107.898 47107.898 -3658.3628 -3658.3628 252000 -32767.877 -32767.877 -32931.773 -32931.773 317.0682 317.0682 47055.724 47055.724 2836.5263 2836.5263 Loop time of 195.238 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.233 hours/ns, 5.122 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.01 | 195.01 | 195.01 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068741 | 0.068741 | 0.068741 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.13678 | 0.13678 | 0.13678 | 0.0 | 0.07 Other | | 0.01914 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284870 ave 284870 max 284870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284870 Ave neighs/atom = 71.2175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.894173201144, Press = -0.0372511963366268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 252000 -32767.877 -32767.877 -32931.773 -32931.773 317.0682 317.0682 47055.724 47055.724 2836.5263 2836.5263 253000 -32767.132 -32767.132 -32927.479 -32927.479 310.2019 310.2019 47088.235 47088.235 -1209.6863 -1209.6863 Loop time of 195.403 on 1 procs for 1000 steps with 4000 atoms Performance: 0.442 ns/day, 54.278 hours/ns, 5.118 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.18 | 195.18 | 195.18 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06899 | 0.06899 | 0.06899 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13652 | 0.13652 | 0.13652 | 0.0 | 0.07 Other | | 0.01917 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286356 ave 286356 max 286356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286356 Ave neighs/atom = 71.589 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.903863909701, Press = -0.328145916422175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 253000 -32767.132 -32767.132 -32927.479 -32927.479 310.2019 310.2019 47088.235 47088.235 -1209.6863 -1209.6863 254000 -32763.71 -32763.71 -32928.294 -32928.294 318.40014 318.40014 47084.08 47084.08 -638.15994 -638.15994 Loop time of 194.292 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.970 hours/ns, 5.147 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.07 | 194.07 | 194.07 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069339 | 0.069339 | 0.069339 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13653 | 0.13653 | 0.13653 | 0.0 | 0.07 Other | | 0.01909 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285108 ave 285108 max 285108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285108 Ave neighs/atom = 71.277 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.909339982193, Press = -0.00563863615923042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 254000 -32763.71 -32763.71 -32928.294 -32928.294 318.40014 318.40014 47084.08 47084.08 -638.15994 -638.15994 255000 -32767.425 -32767.425 -32929.693 -32929.693 313.9174 313.9174 47072.696 47072.696 735.68928 735.68928 Loop time of 193.347 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.707 hours/ns, 5.172 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.12 | 193.12 | 193.12 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069273 | 0.069273 | 0.069273 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13648 | 0.13648 | 0.13648 | 0.0 | 0.07 Other | | 0.019 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285480 ave 285480 max 285480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285480 Ave neighs/atom = 71.37 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.910176717401, Press = -0.170693672889976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 255000 -32767.425 -32767.425 -32929.693 -32929.693 313.9174 313.9174 47072.696 47072.696 735.68928 735.68928 256000 -32768.102 -32768.102 -32930.565 -32930.565 314.29461 314.29461 47082.586 47082.586 -766.90565 -766.90565 Loop time of 193.476 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.743 hours/ns, 5.169 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.25 | 193.25 | 193.25 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069319 | 0.069319 | 0.069319 | 0.0 | 0.04 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13674 | 0.13674 | 0.13674 | 0.0 | 0.07 Other | | 0.01902 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285942 ave 285942 max 285942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285942 Ave neighs/atom = 71.4855 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.907307460741, Press = -0.136070887765402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 256000 -32768.102 -32768.102 -32930.565 -32930.565 314.29461 314.29461 47082.586 47082.586 -766.90565 -766.90565 257000 -32765.365 -32765.365 -32929.244 -32929.244 317.03499 317.03499 47072.045 47072.045 918.54417 918.54417 Loop time of 194.474 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.020 hours/ns, 5.142 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.25 | 194.25 | 194.25 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068583 | 0.068583 | 0.068583 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.13587 | 0.13587 | 0.13587 | 0.0 | 0.07 Other | | 0.01893 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285660 ave 285660 max 285660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285660 Ave neighs/atom = 71.415 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.899830299461, Press = -0.141313383683638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 257000 -32765.365 -32765.365 -32929.244 -32929.244 317.03499 317.03499 47072.045 47072.045 918.54417 918.54417 258000 -32770.862 -32770.862 -32928.868 -32928.868 305.67449 305.67449 47083.012 47083.012 -701.08045 -701.08045 Loop time of 194.446 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.013 hours/ns, 5.143 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.22 | 194.22 | 194.22 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069399 | 0.069399 | 0.069399 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13671 | 0.13671 | 0.13671 | 0.0 | 0.07 Other | | 0.01897 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285824 ave 285824 max 285824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285824 Ave neighs/atom = 71.456 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.896177125929, Press = -0.299504219484351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 258000 -32770.862 -32770.862 -32928.868 -32928.868 305.67449 305.67449 47083.012 47083.012 -701.08045 -701.08045 259000 -32767.764 -32767.764 -32929.731 -32929.731 313.3357 313.3357 47091.155 47091.155 -1844.4445 -1844.4445 Loop time of 192.384 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.440 hours/ns, 5.198 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.16 | 192.16 | 192.16 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068753 | 0.068753 | 0.068753 | 0.0 | 0.04 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.13603 | 0.13603 | 0.13603 | 0.0 | 0.07 Other | | 0.01902 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285674 ave 285674 max 285674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285674 Ave neighs/atom = 71.4185 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.900988570921, Press = 0.0945379314859239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 259000 -32767.764 -32767.764 -32929.731 -32929.731 313.3357 313.3357 47091.155 47091.155 -1844.4445 -1844.4445 260000 -32761.022 -32761.022 -32926.929 -32926.929 320.9571 320.9571 47060.935 47060.935 2833.7421 2833.7421 Loop time of 192.776 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.549 hours/ns, 5.187 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.55 | 192.55 | 192.55 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06933 | 0.06933 | 0.06933 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13636 | 0.13636 | 0.13636 | 0.0 | 0.07 Other | | 0.01893 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285628 ave 285628 max 285628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285628 Ave neighs/atom = 71.407 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.908149361301, Press = -0.213160526217302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 260000 -32761.022 -32761.022 -32926.929 -32926.929 320.9571 320.9571 47060.935 47060.935 2833.7421 2833.7421 261000 -32768.268 -32768.268 -32926.964 -32926.964 307.00816 307.00816 47098.837 47098.837 -2646.2423 -2646.2423 Loop time of 191.857 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.294 hours/ns, 5.212 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.64 | 191.64 | 191.64 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068223 | 0.068223 | 0.068223 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13475 | 0.13475 | 0.13475 | 0.0 | 0.07 Other | | 0.01881 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286282 ave 286282 max 286282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286282 Ave neighs/atom = 71.5705 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.913796733803, Press = -0.192734444885541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 261000 -32768.268 -32768.268 -32926.964 -32926.964 307.00816 307.00816 47098.837 47098.837 -2646.2423 -2646.2423 262000 -32771.873 -32771.873 -32930.278 -32930.278 306.44674 306.44674 47066.193 47066.193 1467.8069 1467.8069 Loop time of 191.4 on 1 procs for 1000 steps with 4000 atoms Performance: 0.451 ns/day, 53.167 hours/ns, 5.225 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.18 | 191.18 | 191.18 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069419 | 0.069419 | 0.069419 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13514 | 0.13514 | 0.13514 | 0.0 | 0.07 Other | | 0.01891 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284986 ave 284986 max 284986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284986 Ave neighs/atom = 71.2465 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.915284270174, Press = -0.0817277351053104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 262000 -32771.873 -32771.873 -32930.278 -32930.278 306.44674 306.44674 47066.193 47066.193 1467.8069 1467.8069 263000 -32765.33 -32765.33 -32927.053 -32927.053 312.86327 312.86327 47081.453 47081.453 -129.82456 -129.82456 Loop time of 192.506 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.474 hours/ns, 5.195 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.28 | 192.28 | 192.28 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069144 | 0.069144 | 0.069144 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13588 | 0.13588 | 0.13588 | 0.0 | 0.07 Other | | 0.01911 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286364 ave 286364 max 286364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286364 Ave neighs/atom = 71.591 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.910751494112, Press = -0.197963067522823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 263000 -32765.33 -32765.33 -32927.053 -32927.053 312.86327 312.86327 47081.453 47081.453 -129.82456 -129.82456 264000 -32772.398 -32772.398 -32931.186 -32931.186 307.18775 307.18775 47075.583 47075.583 45.763933 45.763933 Loop time of 194.801 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.111 hours/ns, 5.133 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.57 | 194.57 | 194.57 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069983 | 0.069983 | 0.069983 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13685 | 0.13685 | 0.13685 | 0.0 | 0.07 Other | | 0.01916 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285542 ave 285542 max 285542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285542 Ave neighs/atom = 71.3855 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.903805865089, Press = -0.13082634540926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 264000 -32772.398 -32772.398 -32931.186 -32931.186 307.18775 307.18775 47075.583 47075.583 45.763933 45.763933 265000 -32768.263 -32768.263 -32929.603 -32929.603 312.12268 312.12268 47077.461 47077.461 57.180917 57.180917 Loop time of 192.211 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.392 hours/ns, 5.203 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.99 | 191.99 | 191.99 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068525 | 0.068525 | 0.068525 | 0.0 | 0.04 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13533 | 0.13533 | 0.13533 | 0.0 | 0.07 Other | | 0.01883 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286046 ave 286046 max 286046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286046 Ave neighs/atom = 71.5115 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.904109969312, Press = -0.133869068035631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 265000 -32768.263 -32768.263 -32929.603 -32929.603 312.12268 312.12268 47077.461 47077.461 57.180917 57.180917 266000 -32762.879 -32762.879 -32925.505 -32925.505 314.61179 314.61179 47081.641 47081.641 10.692889 10.692889 Loop time of 193.232 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.676 hours/ns, 5.175 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.01 | 193.01 | 193.01 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069104 | 0.069104 | 0.069104 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13613 | 0.13613 | 0.13613 | 0.0 | 0.07 Other | | 0.01891 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285776 ave 285776 max 285776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285776 Ave neighs/atom = 71.444 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.909198185082, Press = -0.174721244288508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 266000 -32762.879 -32762.879 -32925.505 -32925.505 314.61179 314.61179 47081.641 47081.641 10.692889 10.692889 267000 -32766.599 -32766.599 -32930.302 -32930.302 316.69401 316.69401 47082.82 47082.82 -697.3975 -697.3975 Loop time of 192.046 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.346 hours/ns, 5.207 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.82 | 191.82 | 191.82 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068052 | 0.068052 | 0.068052 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13511 | 0.13511 | 0.13511 | 0.0 | 0.07 Other | | 0.01886 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285102 ave 285102 max 285102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285102 Ave neighs/atom = 71.2755 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.914125256798, Press = -0.160527299411621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 267000 -32766.599 -32766.599 -32930.302 -32930.302 316.69401 316.69401 47082.82 47082.82 -697.3975 -697.3975 268000 -32769.897 -32769.897 -32931.528 -32931.528 312.687 312.687 47063.614 47063.614 1710.1131 1710.1131 Loop time of 192.902 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.584 hours/ns, 5.184 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.68 | 192.68 | 192.68 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069362 | 0.069362 | 0.069362 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13632 | 0.13632 | 0.13632 | 0.0 | 0.07 Other | | 0.01891 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285972 ave 285972 max 285972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285972 Ave neighs/atom = 71.493 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.921441266229, Press = -0.190699868462438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 268000 -32769.897 -32769.897 -32931.528 -32931.528 312.687 312.687 47063.614 47063.614 1710.1131 1710.1131 269000 -32766.164 -32766.164 -32925.28 -32925.28 307.82107 307.82107 47101.345 47101.345 -2767.3448 -2767.3448 Loop time of 192.655 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.515 hours/ns, 5.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.43 | 192.43 | 192.43 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06875 | 0.06875 | 0.06875 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1358 | 0.1358 | 0.1358 | 0.0 | 0.07 Other | | 0.01912 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286174 ave 286174 max 286174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286174 Ave neighs/atom = 71.5435 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.922227720142, Press = -0.175611021388071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 269000 -32766.164 -32766.164 -32925.28 -32925.28 307.82107 307.82107 47101.345 47101.345 -2767.3448 -2767.3448 270000 -32770.567 -32770.567 -32931.66 -32931.66 311.64471 311.64471 47050.936 47050.936 3483.1326 3483.1326 Loop time of 192.726 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.535 hours/ns, 5.189 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.5 | 192.5 | 192.5 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068954 | 0.068954 | 0.068954 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13592 | 0.13592 | 0.13592 | 0.0 | 0.07 Other | | 0.01899 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285110 ave 285110 max 285110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285110 Ave neighs/atom = 71.2775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.92343124736, Press = 0.0315787447993122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 270000 -32770.567 -32770.567 -32931.66 -32931.66 311.64471 311.64471 47050.936 47050.936 3483.1326 3483.1326 271000 -32765.724 -32765.724 -32927.265 -32927.265 312.51261 312.51261 47092.823 47092.823 -1776.5327 -1776.5327 Loop time of 192.331 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.425 hours/ns, 5.199 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.11 | 192.11 | 192.11 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068294 | 0.068294 | 0.068294 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13617 | 0.13617 | 0.13617 | 0.0 | 0.07 Other | | 0.01885 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286644 ave 286644 max 286644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286644 Ave neighs/atom = 71.661 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.921429797321, Press = -0.368867645645535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 271000 -32765.724 -32765.724 -32927.265 -32927.265 312.51261 312.51261 47092.823 47092.823 -1776.5327 -1776.5327 272000 -32768.504 -32768.504 -32928.803 -32928.803 310.11082 310.11082 47084.51 47084.51 -835.4402 -835.4402 Loop time of 192.791 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.553 hours/ns, 5.187 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.57 | 192.57 | 192.57 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068873 | 0.068873 | 0.068873 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13632 | 0.13632 | 0.13632 | 0.0 | 0.07 Other | | 0.01887 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285456 ave 285456 max 285456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285456 Ave neighs/atom = 71.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.913584381385, Press = -0.0521009732917848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 272000 -32768.504 -32768.504 -32928.803 -32928.803 310.11082 310.11082 47084.51 47084.51 -835.4402 -835.4402 273000 -32767.391 -32767.391 -32930.616 -32930.616 315.76938 315.76938 47072.836 47072.836 632.13295 632.13295 Loop time of 192.873 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.576 hours/ns, 5.185 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.65 | 192.65 | 192.65 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069004 | 0.069004 | 0.069004 | 0.0 | 0.04 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.13569 | 0.13569 | 0.13569 | 0.0 | 0.07 Other | | 0.01908 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285544 ave 285544 max 285544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285544 Ave neighs/atom = 71.386 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.914591532395, Press = -0.221754341185052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 273000 -32767.391 -32767.391 -32930.616 -32930.616 315.76938 315.76938 47072.836 47072.836 632.13295 632.13295 274000 -32767.378 -32767.378 -32928.72 -32928.72 312.12714 312.12714 47082.162 47082.162 -468.4459 -468.4459 Loop time of 195.115 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.199 hours/ns, 5.125 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.89 | 194.89 | 194.89 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068279 | 0.068279 | 0.068279 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13646 | 0.13646 | 0.13646 | 0.0 | 0.07 Other | | 0.01912 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286152 ave 286152 max 286152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286152 Ave neighs/atom = 71.538 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.910242699733, Press = -0.154052579057855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 274000 -32767.378 -32767.378 -32928.72 -32928.72 312.12714 312.12714 47082.162 47082.162 -468.4459 -468.4459 275000 -32765.253 -32765.253 -32927.726 -32927.726 314.31497 314.31497 47072.594 47072.594 1017.2031 1017.2031 Loop time of 194.387 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 53.996 hours/ns, 5.144 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.16 | 194.16 | 194.16 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068921 | 0.068921 | 0.068921 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13757 | 0.13757 | 0.13757 | 0.0 | 0.07 Other | | 0.01908 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285618 ave 285618 max 285618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285618 Ave neighs/atom = 71.4045 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.914400245942, Press = -0.156278561676308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 275000 -32765.253 -32765.253 -32927.726 -32927.726 314.31497 314.31497 47072.594 47072.594 1017.2031 1017.2031 276000 -32761.663 -32761.663 -32925.393 -32925.393 316.74666 316.74666 47090.751 47090.751 -1172.6361 -1172.6361 Loop time of 193.156 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.655 hours/ns, 5.177 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.93 | 192.93 | 192.93 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069285 | 0.069285 | 0.069285 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13587 | 0.13587 | 0.13587 | 0.0 | 0.07 Other | | 0.01919 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286234 ave 286234 max 286234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286234 Ave neighs/atom = 71.5585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.918778629154, Press = -0.111831435030143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 276000 -32761.663 -32761.663 -32925.393 -32925.393 316.74666 316.74666 47090.751 47090.751 -1172.6361 -1172.6361 277000 -32769.218 -32769.218 -32926.179 -32926.179 303.65082 303.65082 47061.409 47061.409 2661.6658 2661.6658 Loop time of 192.866 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.574 hours/ns, 5.185 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.64 | 192.64 | 192.64 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068511 | 0.068511 | 0.068511 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13589 | 0.13589 | 0.13589 | 0.0 | 0.07 Other | | 0.01896 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285258 ave 285258 max 285258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285258 Ave neighs/atom = 71.3145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.925522639432, Press = -0.204176359358648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 277000 -32769.218 -32769.218 -32926.179 -32926.179 303.65082 303.65082 47061.409 47061.409 2661.6658 2661.6658 278000 -32767.468 -32767.468 -32928.809 -32928.809 312.1246 312.1246 47100.764 47100.764 -3083.5623 -3083.5623 Loop time of 193.227 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.674 hours/ns, 5.175 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193 | 193 | 193 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068942 | 0.068942 | 0.068942 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1367 | 0.1367 | 0.1367 | 0.0 | 0.07 Other | | 0.01893 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286276 ave 286276 max 286276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286276 Ave neighs/atom = 71.569 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.929947346549, Press = -0.268114255514044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 278000 -32767.468 -32767.468 -32928.809 -32928.809 312.1246 312.1246 47100.764 47100.764 -3083.5623 -3083.5623 279000 -32765.617 -32765.617 -32927.792 -32927.792 313.73784 313.73784 47066.168 47066.168 1880.8765 1880.8765 Loop time of 192.595 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.499 hours/ns, 5.192 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.37 | 192.37 | 192.37 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068467 | 0.068467 | 0.068467 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13669 | 0.13669 | 0.13669 | 0.0 | 0.07 Other | | 0.01889 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285178 ave 285178 max 285178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285178 Ave neighs/atom = 71.2945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.924023544461, Press = -0.00340546794917235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 279000 -32765.617 -32765.617 -32927.792 -32927.792 313.73784 313.73784 47066.168 47066.168 1880.8765 1880.8765 280000 -32772.563 -32772.563 -32930.854 -32930.854 306.22395 306.22395 47065.658 47065.658 1482.3106 1482.3106 Loop time of 192.813 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.559 hours/ns, 5.186 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.59 | 192.59 | 192.59 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069185 | 0.069185 | 0.069185 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13537 | 0.13537 | 0.13537 | 0.0 | 0.07 Other | | 0.01899 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285980 ave 285980 max 285980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285980 Ave neighs/atom = 71.495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.919270424872, Press = -0.341514593990955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 280000 -32772.563 -32772.563 -32930.854 -32930.854 306.22395 306.22395 47065.658 47065.658 1482.3106 1482.3106 281000 -32765.595 -32765.595 -32926.395 -32926.395 311.07872 311.07872 47133.357 47133.357 -7273.653 -7273.653 Loop time of 192.474 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.465 hours/ns, 5.196 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.25 | 192.25 | 192.25 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069448 | 0.069448 | 0.069448 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13585 | 0.13585 | 0.13585 | 0.0 | 0.07 Other | | 0.01896 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286456 ave 286456 max 286456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286456 Ave neighs/atom = 71.614 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.916494242222, Press = -0.0439364771139906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 281000 -32765.595 -32765.595 -32926.395 -32926.395 311.07872 311.07872 47133.357 47133.357 -7273.653 -7273.653 282000 -32762.005 -32762.005 -32926.036 -32926.036 317.32885 317.32885 47061.455 47061.455 2824.2844 2824.2844 Loop time of 193.641 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.789 hours/ns, 5.164 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.42 | 193.42 | 193.42 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068558 | 0.068558 | 0.068558 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13586 | 0.13586 | 0.13586 | 0.0 | 0.07 Other | | 0.01896 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283946 ave 283946 max 283946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283946 Ave neighs/atom = 70.9865 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.916071373273, Press = -0.0801566004071429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 282000 -32762.005 -32762.005 -32926.036 -32926.036 317.32885 317.32885 47061.455 47061.455 2824.2844 2824.2844 283000 -32767.575 -32767.575 -32929.855 -32929.855 313.94183 313.94183 47090.365 47090.365 -1720.0327 -1720.0327 Loop time of 192.059 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.350 hours/ns, 5.207 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.84 | 191.84 | 191.84 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06853 | 0.06853 | 0.06853 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13582 | 0.13582 | 0.13582 | 0.0 | 0.07 Other | | 0.01893 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286472 ave 286472 max 286472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286472 Ave neighs/atom = 71.618 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.923443196374, Press = -0.282529807668405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 283000 -32767.575 -32767.575 -32929.855 -32929.855 313.94183 313.94183 47090.365 47090.365 -1720.0327 -1720.0327 284000 -32764.601 -32764.601 -32927.091 -32927.091 314.3473 314.3473 47075.022 47075.022 743.0693 743.0693 Loop time of 193.722 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.812 hours/ns, 5.162 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.5 | 193.5 | 193.5 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068631 | 0.068631 | 0.068631 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13604 | 0.13604 | 0.13604 | 0.0 | 0.07 Other | | 0.0189 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285696 ave 285696 max 285696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285696 Ave neighs/atom = 71.424 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.925522192221, Press = -0.029480020045956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 284000 -32764.601 -32764.601 -32927.091 -32927.091 314.3473 314.3473 47075.022 47075.022 743.0693 743.0693 285000 -32767.4 -32767.4 -32927.995 -32927.995 310.6816 310.6816 47069.95 47069.95 1290.351 1290.351 Loop time of 194.499 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.028 hours/ns, 5.141 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.27 | 194.27 | 194.27 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068971 | 0.068971 | 0.068971 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13639 | 0.13639 | 0.13639 | 0.0 | 0.07 Other | | 0.01905 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285598 ave 285598 max 285598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285598 Ave neighs/atom = 71.3995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.919614842979, Press = -0.277022694970881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 285000 -32767.4 -32767.4 -32927.995 -32927.995 310.6816 310.6816 47069.95 47069.95 1290.351 1290.351 286000 -32770.552 -32770.552 -32930.591 -32930.591 309.60703 309.60703 47119.505 47119.505 -5965.6344 -5965.6344 Loop time of 191.956 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.321 hours/ns, 5.210 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.73 | 191.73 | 191.73 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068919 | 0.068919 | 0.068919 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13543 | 0.13543 | 0.13543 | 0.0 | 0.07 Other | | 0.01889 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286018 ave 286018 max 286018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286018 Ave neighs/atom = 71.5045 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.919083625166, Press = -0.0447417252281011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 286000 -32770.552 -32770.552 -32930.591 -32930.591 309.60703 309.60703 47119.505 47119.505 -5965.6344 -5965.6344 287000 -32767.555 -32767.555 -32931.073 -32931.073 316.33639 316.33639 47052.616 47052.616 3373.7493 3373.7493 Loop time of 194.042 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.901 hours/ns, 5.154 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.82 | 193.82 | 193.82 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068583 | 0.068583 | 0.068583 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13655 | 0.13655 | 0.13655 | 0.0 | 0.07 Other | | 0.01897 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284702 ave 284702 max 284702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284702 Ave neighs/atom = 71.1755 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.911607325454, Press = -0.0643810854726238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 287000 -32767.555 -32767.555 -32931.073 -32931.073 316.33639 316.33639 47052.616 47052.616 3373.7493 3373.7493 288000 -32767.934 -32767.934 -32931.369 -32931.369 316.1757 316.1757 47088.609 47088.609 -1678.981 -1678.981 Loop time of 192.46 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.461 hours/ns, 5.196 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.24 | 192.24 | 192.24 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067992 | 0.067992 | 0.067992 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13501 | 0.13501 | 0.13501 | 0.0 | 0.07 Other | | 0.01881 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286750 ave 286750 max 286750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286750 Ave neighs/atom = 71.6875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.910125416756, Press = -0.242107283291877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 288000 -32767.934 -32767.934 -32931.369 -32931.369 316.1757 316.1757 47088.609 47088.609 -1678.981 -1678.981 289000 -32763.856 -32763.856 -32927.712 -32927.712 316.99082 316.99082 47083.153 47083.153 -424.56344 -424.56344 Loop time of 193.764 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.823 hours/ns, 5.161 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.54 | 193.54 | 193.54 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068614 | 0.068614 | 0.068614 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13632 | 0.13632 | 0.13632 | 0.0 | 0.07 Other | | 0.01903 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285640 ave 285640 max 285640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285640 Ave neighs/atom = 71.41 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.903645932895, Press = -0.0228223412472963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 289000 -32763.856 -32763.856 -32927.712 -32927.712 316.99082 316.99082 47083.153 47083.153 -424.56344 -424.56344 290000 -32767.942 -32767.942 -32930.604 -32930.604 314.68049 314.68049 47062.439 47062.439 2047.7908 2047.7908 Loop time of 191.941 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.317 hours/ns, 5.210 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.72 | 191.72 | 191.72 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069352 | 0.069352 | 0.069352 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13536 | 0.13536 | 0.13536 | 0.0 | 0.07 Other | | 0.019 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285548 ave 285548 max 285548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285548 Ave neighs/atom = 71.387 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.907993941428, Press = -0.269442827590235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 290000 -32767.942 -32767.942 -32930.604 -32930.604 314.68049 314.68049 47062.439 47062.439 2047.7908 2047.7908 291000 -32762.817 -32762.817 -32923.031 -32923.031 309.94527 309.94527 47125.579 47125.579 -5821.8772 -5821.8772 Loop time of 192.574 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.493 hours/ns, 5.193 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.35 | 192.35 | 192.35 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067971 | 0.067971 | 0.067971 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1355 | 0.1355 | 0.1355 | 0.0 | 0.07 Other | | 0.0189 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286462 ave 286462 max 286462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286462 Ave neighs/atom = 71.6155 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.914846838784, Press = -0.092650855996623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 291000 -32762.817 -32762.817 -32923.031 -32923.031 309.94527 309.94527 47125.579 47125.579 -5821.8772 -5821.8772 292000 -32768.114 -32768.114 -32932.065 -32932.065 317.17373 317.17373 47048.515 47048.515 3828.2503 3828.2503 Loop time of 193.932 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.870 hours/ns, 5.156 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.71 | 193.71 | 193.71 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069725 | 0.069725 | 0.069725 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13649 | 0.13649 | 0.13649 | 0.0 | 0.07 Other | | 0.019 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283870 ave 283870 max 283870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283870 Ave neighs/atom = 70.9675 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.915063341778, Press = -0.0331329569167561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 292000 -32768.114 -32768.114 -32932.065 -32932.065 317.17373 317.17373 47048.515 47048.515 3828.2503 3828.2503 293000 -32764.22 -32764.22 -32929.68 -32929.68 320.09311 320.09311 47089.585 47089.585 -1557.4304 -1557.4304 Loop time of 193.989 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.886 hours/ns, 5.155 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.77 | 193.77 | 193.77 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068731 | 0.068731 | 0.068731 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13629 | 0.13629 | 0.13629 | 0.0 | 0.07 Other | | 0.019 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287002 ave 287002 max 287002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287002 Ave neighs/atom = 71.7505 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.913789359308, Press = -0.219296992891774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 293000 -32764.22 -32764.22 -32929.68 -32929.68 320.09311 320.09311 47089.585 47089.585 -1557.4304 -1557.4304 294000 -32772.879 -32772.879 -32930.434 -32930.434 304.80039 304.80039 47072.202 47072.202 593.29042 593.29042 Loop time of 194.549 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.041 hours/ns, 5.140 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.32 | 194.32 | 194.32 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068822 | 0.068822 | 0.068822 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13669 | 0.13669 | 0.13669 | 0.0 | 0.07 Other | | 0.01901 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285266 ave 285266 max 285266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285266 Ave neighs/atom = 71.3165 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.908548067148, Press = -0.0616327890683778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 294000 -32772.879 -32772.879 -32930.434 -32930.434 304.80039 304.80039 47072.202 47072.202 593.29042 593.29042 295000 -32764.484 -32764.484 -32926.072 -32926.072 312.60409 312.60409 47069.85 47069.85 1582.3098 1582.3098 Loop time of 191.605 on 1 procs for 1000 steps with 4000 atoms Performance: 0.451 ns/day, 53.224 hours/ns, 5.219 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.38 | 191.38 | 191.38 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069034 | 0.069034 | 0.069034 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13486 | 0.13486 | 0.13486 | 0.0 | 0.07 Other | | 0.01889 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286244 ave 286244 max 286244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286244 Ave neighs/atom = 71.561 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.908175613704, Press = -0.167758945431412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 295000 -32764.484 -32764.484 -32926.072 -32926.072 312.60409 312.60409 47069.85 47069.85 1582.3098 1582.3098 296000 -32771.69 -32771.69 -32933.479 -32933.479 312.99186 312.99186 47108.293 47108.293 -4698.8048 -4698.8048 Loop time of 192.622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.506 hours/ns, 5.192 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.4 | 192.4 | 192.4 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068322 | 0.068322 | 0.068322 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13567 | 0.13567 | 0.13567 | 0.0 | 0.07 Other | | 0.01911 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285750 ave 285750 max 285750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285750 Ave neighs/atom = 71.4375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.90408791625, Press = -0.192157036225367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 296000 -32771.69 -32771.69 -32933.479 -32933.479 312.99186 312.99186 47108.293 47108.293 -4698.8048 -4698.8048 297000 -32763.425 -32763.425 -32926.308 -32926.308 315.10805 315.10805 47054.938 47054.938 3661.1642 3661.1642 Loop time of 193.319 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.700 hours/ns, 5.173 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.09 | 193.09 | 193.09 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068637 | 0.068637 | 0.068637 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13679 | 0.13679 | 0.13679 | 0.0 | 0.07 Other | | 0.01903 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285418 ave 285418 max 285418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285418 Ave neighs/atom = 71.3545 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.903751700265, Press = 0.0726282841783943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 297000 -32763.425 -32763.425 -32926.308 -32926.308 315.10805 315.10805 47054.938 47054.938 3661.1642 3661.1642 298000 -32769.255 -32769.255 -32928.004 -32928.004 307.11051 307.11051 47081.336 47081.336 -344.41395 -344.41395 Loop time of 194.213 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.948 hours/ns, 5.149 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.99 | 193.99 | 193.99 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06924 | 0.06924 | 0.06924 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1366 | 0.1366 | 0.1366 | 0.0 | 0.07 Other | | 0.01914 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286402 ave 286402 max 286402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286402 Ave neighs/atom = 71.6005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.904231142662, Press = -0.313448863609152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 298000 -32769.255 -32769.255 -32928.004 -32928.004 307.11051 307.11051 47081.336 47081.336 -344.41395 -344.41395 299000 -32764.604 -32764.604 -32924.444 -32924.444 309.22309 309.22309 47088.946 47088.946 -936.60971 -936.60971 Loop time of 193.869 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.853 hours/ns, 5.158 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.65 | 193.65 | 193.65 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069417 | 0.069417 | 0.069417 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13591 | 0.13591 | 0.13591 | 0.0 | 0.07 Other | | 0.01894 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285606 ave 285606 max 285606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285606 Ave neighs/atom = 71.4015 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.902727455261, Press = -0.0463239688695472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 299000 -32764.604 -32764.604 -32924.444 -32924.444 309.22309 309.22309 47088.946 47088.946 -936.60971 -936.60971 300000 -32771.162 -32771.162 -32931.523 -32931.523 310.2283 310.2283 47062.903 47062.903 1808.5211 1808.5211 Loop time of 193.912 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.864 hours/ns, 5.157 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.69 | 193.69 | 193.69 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06862 | 0.06862 | 0.06862 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13584 | 0.13584 | 0.13584 | 0.0 | 0.07 Other | | 0.01903 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285146 ave 285146 max 285146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285146 Ave neighs/atom = 71.2865 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.896157780169, Press = -0.142304346588605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 300000 -32771.162 -32771.162 -32931.523 -32931.523 310.2283 310.2283 47062.903 47062.903 1808.5211 1808.5211 301000 -32764.742 -32764.742 -32929.263 -32929.263 318.27553 318.27553 47083.949 47083.949 -699.43575 -699.43575 Loop time of 192.585 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.496 hours/ns, 5.193 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.36 | 192.36 | 192.36 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06852 | 0.06852 | 0.06852 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13544 | 0.13544 | 0.13544 | 0.0 | 0.07 Other | | 0.01892 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286284 ave 286284 max 286284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286284 Ave neighs/atom = 71.571 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.891345400744, Press = -0.16254900190581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 301000 -32764.742 -32764.742 -32929.263 -32929.263 318.27553 318.27553 47083.949 47083.949 -699.43575 -699.43575 302000 -32770.939 -32770.939 -32930.949 -32930.949 309.55034 309.55034 47081.871 47081.871 -763.92396 -763.92396 Loop time of 193.283 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.690 hours/ns, 5.174 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.06 | 193.06 | 193.06 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068746 | 0.068746 | 0.068746 | 0.0 | 0.04 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.13576 | 0.13576 | 0.13576 | 0.0 | 0.07 Other | | 0.01897 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285794 ave 285794 max 285794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285794 Ave neighs/atom = 71.4485 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.887138527558, Press = -0.122401341490471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 302000 -32770.939 -32770.939 -32930.949 -32930.949 309.55034 309.55034 47081.871 47081.871 -763.92396 -763.92396 303000 -32763.571 -32763.571 -32928.196 -32928.196 318.47751 318.47751 47068.277 47068.277 1583.9552 1583.9552 Loop time of 192.598 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.500 hours/ns, 5.192 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.37 | 192.37 | 192.37 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06901 | 0.06901 | 0.06901 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13546 | 0.13546 | 0.13546 | 0.0 | 0.07 Other | | 0.019 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285690 ave 285690 max 285690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285690 Ave neighs/atom = 71.4225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.88778006589, Press = -0.0848425826173481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 303000 -32763.571 -32763.571 -32928.196 -32928.196 318.47751 318.47751 47068.277 47068.277 1583.9552 1583.9552 304000 -32765.924 -32765.924 -32927.814 -32927.814 313.18668 313.18668 47090.26 47090.26 -1497.4684 -1497.4684 Loop time of 192.679 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.522 hours/ns, 5.190 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.46 | 192.46 | 192.46 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069202 | 0.069202 | 0.069202 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.13576 | 0.13576 | 0.13576 | 0.0 | 0.07 Other | | 0.01901 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285952 ave 285952 max 285952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285952 Ave neighs/atom = 71.488 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.898481108746, Press = -0.248876747170917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 304000 -32765.924 -32765.924 -32927.814 -32927.814 313.18668 313.18668 47090.26 47090.26 -1497.4684 -1497.4684 305000 -32765.789 -32765.789 -32928.531 -32928.531 314.83644 314.83644 47076.687 47076.687 326.29737 326.29737 Loop time of 191.38 on 1 procs for 1000 steps with 4000 atoms Performance: 0.451 ns/day, 53.161 hours/ns, 5.225 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.16 | 191.16 | 191.16 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06881 | 0.06881 | 0.06881 | 0.0 | 0.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13536 | 0.13536 | 0.13536 | 0.0 | 0.07 Other | | 0.01896 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285236 ave 285236 max 285236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285236 Ave neighs/atom = 71.309 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.900753134865, Press = -0.00358938765465191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 305000 -32765.789 -32765.789 -32928.531 -32928.531 314.83644 314.83644 47076.687 47076.687 326.29737 326.29737 306000 -32769.548 -32769.548 -32928.693 -32928.693 307.87851 307.87851 47067.043 47067.043 1559.2517 1559.2517 Loop time of 193.078 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.633 hours/ns, 5.179 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.85 | 192.85 | 192.85 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068795 | 0.068795 | 0.068795 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13595 | 0.13595 | 0.13595 | 0.0 | 0.07 Other | | 0.019 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285572 ave 285572 max 285572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285572 Ave neighs/atom = 71.393 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.902267665566, Press = -0.301210065748926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 306000 -32769.548 -32769.548 -32928.693 -32928.693 307.87851 307.87851 47067.043 47067.043 1559.2517 1559.2517 307000 -32761.845 -32761.845 -32925.977 -32925.977 317.52388 317.52388 47104.976 47104.976 -3247.2602 -3247.2602 Loop time of 193.998 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.888 hours/ns, 5.155 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.77 | 193.77 | 193.77 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06877 | 0.06877 | 0.06877 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13626 | 0.13626 | 0.13626 | 0.0 | 0.07 Other | | 0.01895 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286172 ave 286172 max 286172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286172 Ave neighs/atom = 71.543 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.909239789, Press = -0.0394520990131502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 307000 -32761.845 -32761.845 -32925.977 -32925.977 317.52388 317.52388 47104.976 47104.976 -3247.2602 -3247.2602 308000 -32768.159 -32768.159 -32930.008 -32930.008 313.10854 313.10854 47059.62 47059.62 2509.395 2509.395 Loop time of 193.615 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.782 hours/ns, 5.165 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.39 | 193.39 | 193.39 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069303 | 0.069303 | 0.069303 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13604 | 0.13604 | 0.13604 | 0.0 | 0.07 Other | | 0.01903 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284640 ave 284640 max 284640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284640 Ave neighs/atom = 71.16 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.910979578616, Press = -0.111839634562787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 308000 -32768.159 -32768.159 -32930.008 -32930.008 313.10854 313.10854 47059.62 47059.62 2509.395 2509.395 309000 -32761.071 -32761.071 -32925.679 -32925.679 318.44514 318.44514 47086.381 47086.381 -568.42976 -568.42976 Loop time of 192.511 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.475 hours/ns, 5.195 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.29 | 192.29 | 192.29 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068558 | 0.068558 | 0.068558 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.13541 | 0.13541 | 0.13541 | 0.0 | 0.07 Other | | 0.01889 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286404 ave 286404 max 286404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286404 Ave neighs/atom = 71.601 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.91847230056, Press = -0.192974251656391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 309000 -32761.071 -32761.071 -32925.679 -32925.679 318.44514 318.44514 47086.381 47086.381 -568.42976 -568.42976 310000 -32764.813 -32764.813 -32927.179 -32927.179 314.10915 314.10915 47081.28 47081.28 -110.26207 -110.26207 Loop time of 193.324 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.701 hours/ns, 5.173 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.1 | 193.1 | 193.1 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06901 | 0.06901 | 0.06901 | 0.0 | 0.04 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.13585 | 0.13585 | 0.13585 | 0.0 | 0.07 Other | | 0.01896 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285588 ave 285588 max 285588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285588 Ave neighs/atom = 71.397 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.919799122286, Press = -0.117330103537569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 310000 -32764.813 -32764.813 -32927.179 -32927.179 314.10915 314.10915 47081.28 47081.28 -110.26207 -110.26207 311000 -32769.664 -32769.664 -32930.509 -32930.509 311.16643 311.16643 47072.464 47072.464 647.41493 647.41493 Loop time of 193.723 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.812 hours/ns, 5.162 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.5 | 193.5 | 193.5 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068505 | 0.068505 | 0.068505 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13584 | 0.13584 | 0.13584 | 0.0 | 0.07 Other | | 0.01895 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285770 ave 285770 max 285770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285770 Ave neighs/atom = 71.4425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.92223686494, Press = -0.194777232445955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 311000 -32769.664 -32769.664 -32930.509 -32930.509 311.16643 311.16643 47072.464 47072.464 647.41493 647.41493 312000 -32766.957 -32766.957 -32928.995 -32928.995 313.47252 313.47252 47117.071 47117.071 -5338.4699 -5338.4699 Loop time of 193.542 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.762 hours/ns, 5.167 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.32 | 193.32 | 193.32 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069159 | 0.069159 | 0.069159 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13657 | 0.13657 | 0.13657 | 0.0 | 0.07 Other | | 0.01896 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285816 ave 285816 max 285816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285816 Ave neighs/atom = 71.454 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.92169867364, Press = -0.0546676600145212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 312000 -32766.957 -32766.957 -32928.995 -32928.995 313.47252 313.47252 47117.071 47117.071 -5338.4699 -5338.4699 313000 -32769.305 -32769.305 -32930.087 -32930.087 311.04262 311.04262 47041.98 47041.98 4888.5823 4888.5823 Loop time of 193.137 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.649 hours/ns, 5.178 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.91 | 192.91 | 192.91 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068863 | 0.068863 | 0.068863 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13676 | 0.13676 | 0.13676 | 0.0 | 0.07 Other | | 0.01916 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284700 ave 284700 max 284700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284700 Ave neighs/atom = 71.175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.922331572764, Press = -0.0425102098671968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 313000 -32769.305 -32769.305 -32930.087 -32930.087 311.04262 311.04262 47041.98 47041.98 4888.5823 4888.5823 314000 -32757.7 -32757.7 -32920.616 -32920.616 315.17218 315.17218 47094.699 47094.699 -1185.0187 -1185.0187 Loop time of 194.791 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.108 hours/ns, 5.134 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.57 | 194.57 | 194.57 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068405 | 0.068405 | 0.068405 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13636 | 0.13636 | 0.13636 | 0.0 | 0.07 Other | | 0.01892 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286968 ave 286968 max 286968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286968 Ave neighs/atom = 71.742 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.926471337631, Press = -0.241067725831345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 314000 -32757.7 -32757.7 -32920.616 -32920.616 315.17218 315.17218 47094.699 47094.699 -1185.0187 -1185.0187 315000 -32769.222 -32769.222 -32934.414 -32934.414 319.57614 319.57614 47077.163 47077.163 -436.79388 -436.79388 Loop time of 192.487 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.469 hours/ns, 5.195 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.26 | 192.26 | 192.26 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068935 | 0.068935 | 0.068935 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13599 | 0.13599 | 0.13599 | 0.0 | 0.07 Other | | 0.01906 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284708 ave 284708 max 284708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284708 Ave neighs/atom = 71.177 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.930996441078, Press = -0.0620726803572639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 315000 -32769.222 -32769.222 -32934.414 -32934.414 319.57614 319.57614 47077.163 47077.163 -436.79388 -436.79388 316000 -32761.199 -32761.199 -32925.433 -32925.433 317.72267 317.72267 47072.915 47072.915 1284.7168 1284.7168 Loop time of 194.126 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.924 hours/ns, 5.151 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.9 | 193.9 | 193.9 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069365 | 0.069365 | 0.069365 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.13598 | 0.13598 | 0.13598 | 0.0 | 0.07 Other | | 0.01897 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286312 ave 286312 max 286312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286312 Ave neighs/atom = 71.578 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.936464830723, Press = -0.205129159234242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 316000 -32761.199 -32761.199 -32925.433 -32925.433 317.72267 317.72267 47072.915 47072.915 1284.7168 1284.7168 317000 -32766.287 -32766.287 -32928.225 -32928.225 313.28161 313.28161 47109.905 47109.905 -4249.6857 -4249.6857 Loop time of 193.343 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.706 hours/ns, 5.172 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.12 | 193.12 | 193.12 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068608 | 0.068608 | 0.068608 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13601 | 0.13601 | 0.13601 | 0.0 | 0.07 Other | | 0.01906 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285810 ave 285810 max 285810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285810 Ave neighs/atom = 71.4525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.937597590818, Press = -0.0785771695380283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 317000 -32766.287 -32766.287 -32928.225 -32928.225 313.28161 313.28161 47109.905 47109.905 -4249.6857 -4249.6857 318000 -32765.978 -32765.978 -32929.905 -32929.905 317.12835 317.12835 47027.158 47027.158 7090.9627 7090.9627 Loop time of 192.945 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.596 hours/ns, 5.183 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.72 | 192.72 | 192.72 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068231 | 0.068231 | 0.068231 | 0.0 | 0.04 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.13571 | 0.13571 | 0.13571 | 0.0 | 0.07 Other | | 0.01892 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285060 ave 285060 max 285060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285060 Ave neighs/atom = 71.265 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.935982623414, Press = -0.0149706405489797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 318000 -32765.978 -32765.978 -32929.905 -32929.905 317.12835 317.12835 47027.158 47027.158 7090.9627 7090.9627 319000 -32763.131 -32763.131 -32927.534 -32927.534 318.04776 318.04776 47104.523 47104.523 -3335.1938 -3335.1938 Loop time of 193.323 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.701 hours/ns, 5.173 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.1 | 193.1 | 193.1 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069342 | 0.069342 | 0.069342 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13585 | 0.13585 | 0.13585 | 0.0 | 0.07 Other | | 0.01886 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287418 ave 287418 max 287418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287418 Ave neighs/atom = 71.8545 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.932408671639, Press = -0.28199693176073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 319000 -32763.131 -32763.131 -32927.534 -32927.534 318.04776 318.04776 47104.523 47104.523 -3335.1938 -3335.1938 320000 -32767.396 -32767.396 -32929.124 -32929.124 312.87469 312.87469 47074.533 47074.533 539.80484 539.80484 Loop time of 194.201 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.945 hours/ns, 5.149 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.98 | 193.98 | 193.98 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06915 | 0.06915 | 0.06915 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13628 | 0.13628 | 0.13628 | 0.0 | 0.07 Other | | 0.01907 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285114 ave 285114 max 285114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285114 Ave neighs/atom = 71.2785 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.933283927827, Press = 0.0257616515680981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 320000 -32767.396 -32767.396 -32929.124 -32929.124 312.87469 312.87469 47074.533 47074.533 539.80484 539.80484 321000 -32765.927 -32765.927 -32925.663 -32925.663 309.01949 309.01949 47066.466 47066.466 2034.063 2034.063 Loop time of 195.555 on 1 procs for 1000 steps with 4000 atoms Performance: 0.442 ns/day, 54.321 hours/ns, 5.114 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.33 | 195.33 | 195.33 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069354 | 0.069354 | 0.069354 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13713 | 0.13713 | 0.13713 | 0.0 | 0.07 Other | | 0.01907 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286134 ave 286134 max 286134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286134 Ave neighs/atom = 71.5335 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.93354799689, Press = -0.189738862591611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 321000 -32765.927 -32765.927 -32925.663 -32925.663 309.01949 309.01949 47066.466 47066.466 2034.063 2034.063 322000 -32767.644 -32767.644 -32927.833 -32927.833 309.89658 309.89658 47089.4 47089.4 -1417.8049 -1417.8049 Loop time of 193.186 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.663 hours/ns, 5.176 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.96 | 192.96 | 192.96 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068545 | 0.068545 | 0.068545 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13594 | 0.13594 | 0.13594 | 0.0 | 0.07 Other | | 0.01891 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285910 ave 285910 max 285910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285910 Ave neighs/atom = 71.4775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.938761335622, Press = -0.112184817949892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 322000 -32767.644 -32767.644 -32927.833 -32927.833 309.89658 309.89658 47089.4 47089.4 -1417.8049 -1417.8049 323000 -32761.319 -32761.319 -32924.986 -32924.986 316.6243 316.6243 47057.829 47057.829 3445.8084 3445.8084 Loop time of 192.77 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.547 hours/ns, 5.188 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.55 | 192.55 | 192.55 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068358 | 0.068358 | 0.068358 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13566 | 0.13566 | 0.13566 | 0.0 | 0.07 Other | | 0.01885 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285692 ave 285692 max 285692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285692 Ave neighs/atom = 71.423 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.943977816313, Press = -0.0247370279210235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 323000 -32761.319 -32761.319 -32924.986 -32924.986 316.6243 316.6243 47057.829 47057.829 3445.8084 3445.8084 324000 -32768.66 -32768.66 -32929.985 -32929.985 312.09318 312.09318 47093.103 47093.103 -2180.482 -2180.482 Loop time of 193.711 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.809 hours/ns, 5.162 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.49 | 193.49 | 193.49 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068173 | 0.068173 | 0.068173 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13573 | 0.13573 | 0.13573 | 0.0 | 0.07 Other | | 0.01885 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285988 ave 285988 max 285988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285988 Ave neighs/atom = 71.497 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.950515870667, Press = -0.308786833915872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 324000 -32768.66 -32768.66 -32929.985 -32929.985 312.09318 312.09318 47093.103 47093.103 -2180.482 -2180.482 325000 -32770.085 -32770.085 -32929.035 -32929.035 307.49822 307.49822 47084.624 47084.624 -911.67598 -911.67598 Loop time of 192.353 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.431 hours/ns, 5.199 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.13 | 192.13 | 192.13 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068336 | 0.068336 | 0.068336 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13534 | 0.13534 | 0.13534 | 0.0 | 0.07 Other | | 0.01888 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285584 ave 285584 max 285584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285584 Ave neighs/atom = 71.396 Neighbor list builds = 0 Dangerous builds = 0 if "${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 47078.7807833348 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0