# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.999911978840828*${_u_distance} variable latticeconst_converted equal 2.999911978840828*1 lattice bcc ${latticeconst_converted} lattice bcc 2.99991197884083 Lattice spacing in x,y,z = 2.99991 2.99991 2.99991 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (29.9991 29.9991 29.9991) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000305891 secs variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_971529344487_000-files/b'library.VNiTi_maisel.meam' V Ni Ti ./SM_971529344487_000-files/b'VNiTi_maisel.meam' V mass 1 ${mass_converted} mass 1 50.9415 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 26997.6234984313 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 26997.6234984313/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 26997.6234984313/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 26997.6234984313/(1*1*${_u_distance}) variable V0_metal equal 26997.6234984313/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 26997.6234984313*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 26997.6234984313 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10513.917 -10513.917 -10600 -10600 333.15 333.15 26997.623 26997.623 3405.7233 3405.7233 1000 -10428.404 -10428.404 -10511.127 -10511.127 320.1435 320.1435 27161.464 27161.464 2368.4149 2368.4149 Loop time of 122.445 on 1 procs for 1000 steps with 2000 atoms Performance: 0.706 ns/day, 34.012 hours/ns, 8.167 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 | 122.2 | 122.2 | 122.2 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025657 | 0.025657 | 0.025657 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20428 | 0.20428 | 0.20428 | 0.0 | 0.17 Other | | 0.01151 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10428.404 -10428.404 -10511.127 -10511.127 320.1435 320.1435 27161.464 27161.464 2368.4149 2368.4149 2000 -10426.666 -10426.666 -10507.51 -10507.51 312.87366 312.87366 27197.447 27197.447 381.47458 381.47458 Loop time of 119.972 on 1 procs for 1000 steps with 2000 atoms Performance: 0.720 ns/day, 33.326 hours/ns, 8.335 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.57 | 119.57 | 119.57 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045693 | 0.045693 | 0.045693 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30688 | 0.30688 | 0.30688 | 0.0 | 0.26 Other | | 0.05174 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111886 ave 111886 max 111886 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223772 ave 223772 max 223772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223772 Ave neighs/atom = 111.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10426.666 -10426.666 -10507.51 -10507.51 312.87366 312.87366 27197.447 27197.447 381.47458 381.47458 3000 -10430.337 -10430.337 -10520.776 -10520.776 350.00963 350.00963 27208.18 27208.18 -976.67928 -976.67928 Loop time of 119.554 on 1 procs for 1000 steps with 2000 atoms Performance: 0.723 ns/day, 33.209 hours/ns, 8.364 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.22 | 119.22 | 119.22 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10578 | 0.10578 | 0.10578 | 0.0 | 0.09 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16318 | 0.16318 | 0.16318 | 0.0 | 0.14 Other | | 0.06906 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111825 ave 111825 max 111825 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223650 ave 223650 max 223650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223650 Ave neighs/atom = 111.825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10430.337 -10430.337 -10520.776 -10520.776 350.00963 350.00963 27208.18 27208.18 -976.67928 -976.67928 4000 -10425.745 -10425.745 -10514.626 -10514.626 343.97704 343.97704 27221.81 27221.81 -1007.9784 -1007.9784 Loop time of 110.922 on 1 procs for 1000 steps with 2000 atoms Performance: 0.779 ns/day, 30.812 hours/ns, 9.015 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.65 | 110.65 | 110.65 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045293 | 0.045293 | 0.045293 | 0.0 | 0.04 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19088 | 0.19088 | 0.19088 | 0.0 | 0.17 Other | | 0.03173 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111900 ave 111900 max 111900 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223800 ave 223800 max 223800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223800 Ave neighs/atom = 111.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10425.745 -10425.745 -10514.626 -10514.626 343.97704 343.97704 27221.81 27221.81 -1007.9784 -1007.9784 5000 -10430.61 -10430.61 -10519.178 -10519.178 342.76361 342.76361 27230.895 27230.895 -2250.3408 -2250.3408 Loop time of 109.303 on 1 procs for 1000 steps with 2000 atoms Performance: 0.790 ns/day, 30.362 hours/ns, 9.149 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.04 | 109.04 | 109.04 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025173 | 0.025173 | 0.025173 | 0.0 | 0.02 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.23008 | 0.23008 | 0.23008 | 0.0 | 0.21 Other | | 0.01161 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111889 ave 111889 max 111889 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223778 ave 223778 max 223778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223778 Ave neighs/atom = 111.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 330.305235465043, Press = -14.6639382725366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10430.61 -10430.61 -10519.178 -10519.178 342.76361 342.76361 27230.895 27230.895 -2250.3408 -2250.3408 6000 -10426.945 -10426.945 -10513.807 -10513.807 336.16309 336.16309 27245.878 27245.878 -2281.3694 -2281.3694 Loop time of 126.887 on 1 procs for 1000 steps with 2000 atoms Performance: 0.681 ns/day, 35.246 hours/ns, 7.881 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.64 | 126.64 | 126.64 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045852 | 0.045852 | 0.045852 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14781 | 0.14781 | 0.14781 | 0.0 | 0.12 Other | | 0.0513 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111884 ave 111884 max 111884 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223768 ave 223768 max 223768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223768 Ave neighs/atom = 111.884 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.313908188583, Press = 46.2621943976581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10426.945 -10426.945 -10513.807 -10513.807 336.16309 336.16309 27245.878 27245.878 -2281.3694 -2281.3694 7000 -10428.206 -10428.206 -10510.998 -10510.998 320.41429 320.41429 27217.246 27217.246 -761.61373 -761.61373 Loop time of 110.898 on 1 procs for 1000 steps with 2000 atoms Performance: 0.779 ns/day, 30.805 hours/ns, 9.017 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.56 | 110.56 | 110.56 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085552 | 0.085552 | 0.085552 | 0.0 | 0.08 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24201 | 0.24201 | 0.24201 | 0.0 | 0.22 Other | | 0.01149 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111881 ave 111881 max 111881 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223762 ave 223762 max 223762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223762 Ave neighs/atom = 111.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.634090394523, Press = 55.1934682341123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10428.206 -10428.206 -10510.998 -10510.998 320.41429 320.41429 27217.246 27217.246 -761.61373 -761.61373 8000 -10426.546 -10426.546 -10514.622 -10514.622 340.8618 340.8618 27189.43 27189.43 613.72447 613.72447 Loop time of 105.314 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.254 hours/ns, 9.495 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.03 | 105.03 | 105.03 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025463 | 0.025463 | 0.025463 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23061 | 0.23061 | 0.23061 | 0.0 | 0.22 Other | | 0.03128 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111866 ave 111866 max 111866 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223732 ave 223732 max 223732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223732 Ave neighs/atom = 111.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15246611321, Press = 21.667860819669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10426.546 -10426.546 -10514.622 -10514.622 340.8618 340.8618 27189.43 27189.43 613.72447 613.72447 9000 -10427.358 -10427.358 -10512.894 -10512.894 331.03192 331.03192 27180.033 27180.033 1338.3749 1338.3749 Loop time of 103.923 on 1 procs for 1000 steps with 2000 atoms Performance: 0.831 ns/day, 28.867 hours/ns, 9.623 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.53 | 103.53 | 103.53 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045708 | 0.045708 | 0.045708 | 0.0 | 0.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.33086 | 0.33086 | 0.33086 | 0.0 | 0.32 Other | | 0.01122 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111901 ave 111901 max 111901 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223802 ave 223802 max 223802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223802 Ave neighs/atom = 111.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.964054320946, Press = 7.61555041004542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10427.358 -10427.358 -10512.894 -10512.894 331.03192 331.03192 27180.033 27180.033 1338.3749 1338.3749 10000 -10432.757 -10432.757 -10518.002 -10518.002 329.90433 329.90433 27167.354 27167.354 1521.2789 1521.2789 Loop time of 96.7367 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.871 hours/ns, 10.337 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.417 | 96.417 | 96.417 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08113 | 0.08113 | 0.08113 | 0.0 | 0.08 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22771 | 0.22771 | 0.22771 | 0.0 | 0.24 Other | | 0.01125 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111881 ave 111881 max 111881 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223762 ave 223762 max 223762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223762 Ave neighs/atom = 111.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.635283280651, Press = 2.78265320036713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10432.757 -10432.757 -10518.002 -10518.002 329.90433 329.90433 27167.354 27167.354 1521.2789 1521.2789 11000 -10427.296 -10427.296 -10514.407 -10514.407 337.12859 337.12859 27177.133 27177.133 1376.2718 1376.2718 Loop time of 97.3722 on 1 procs for 1000 steps with 2000 atoms Performance: 0.887 ns/day, 27.048 hours/ns, 10.270 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.144 | 97.144 | 97.144 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04547 | 0.04547 | 0.04547 | 0.0 | 0.05 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.17113 | 0.17113 | 0.17113 | 0.0 | 0.18 Other | | 0.01125 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111918 ave 111918 max 111918 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223836 ave 223836 max 223836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223836 Ave neighs/atom = 111.918 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.438682013379, Press = -2.08446379862874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10427.296 -10427.296 -10514.407 -10514.407 337.12859 337.12859 27177.133 27177.133 1376.2718 1376.2718 12000 -10432.619 -10432.619 -10517.288 -10517.288 327.67643 327.67643 27192.609 27192.609 262.51992 262.51992 Loop time of 96.1395 on 1 procs for 1000 steps with 2000 atoms Performance: 0.899 ns/day, 26.705 hours/ns, 10.402 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.893 | 95.893 | 95.893 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025537 | 0.025537 | 0.025537 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19008 | 0.19008 | 0.19008 | 0.0 | 0.20 Other | | 0.03138 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111902 ave 111902 max 111902 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223804 ave 223804 max 223804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223804 Ave neighs/atom = 111.902 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.168104206943, Press = -9.22620942369521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10432.619 -10432.619 -10517.288 -10517.288 327.67643 327.67643 27192.609 27192.609 262.51992 262.51992 13000 -10426.671 -10426.671 -10511.075 -10511.075 326.65168 326.65168 27242.976 27242.976 -2183.0521 -2183.0521 Loop time of 103.191 on 1 procs for 1000 steps with 2000 atoms Performance: 0.837 ns/day, 28.664 hours/ns, 9.691 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.96 | 102.96 | 102.96 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045354 | 0.045354 | 0.045354 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15218 | 0.15218 | 0.15218 | 0.0 | 0.15 Other | | 0.03126 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111899 ave 111899 max 111899 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223798 ave 223798 max 223798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223798 Ave neighs/atom = 111.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.221219411144, Press = -11.238865505838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10426.671 -10426.671 -10511.075 -10511.075 326.65168 326.65168 27242.976 27242.976 -2183.0521 -2183.0521 14000 -10427.05 -10427.05 -10511.906 -10511.906 328.39933 328.39933 27243.94 27243.94 -2333.9839 -2333.9839 Loop time of 108.307 on 1 procs for 1000 steps with 2000 atoms Performance: 0.798 ns/day, 30.085 hours/ns, 9.233 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.04 | 108.04 | 108.04 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045628 | 0.045628 | 0.045628 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2114 | 0.2114 | 0.2114 | 0.0 | 0.20 Other | | 0.01136 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111875 ave 111875 max 111875 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223750 ave 223750 max 223750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223750 Ave neighs/atom = 111.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.145409767005, Press = -0.700531325589278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10427.05 -10427.05 -10511.906 -10511.906 328.39933 328.39933 27243.94 27243.94 -2333.9839 -2333.9839 15000 -10427.234 -10427.234 -10513.644 -10513.644 334.41591 334.41591 27216.353 27216.353 -833.73366 -833.73366 Loop time of 104.127 on 1 procs for 1000 steps with 2000 atoms Performance: 0.830 ns/day, 28.924 hours/ns, 9.604 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.86 | 103.86 | 103.86 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065408 | 0.065408 | 0.065408 | 0.0 | 0.06 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.19076 | 0.19076 | 0.19076 | 0.0 | 0.18 Other | | 0.01134 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111843 ave 111843 max 111843 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223686 ave 223686 max 223686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223686 Ave neighs/atom = 111.843 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.978772753901, Press = 2.15718249384738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10427.234 -10427.234 -10513.644 -10513.644 334.41591 334.41591 27216.353 27216.353 -833.73366 -833.73366 16000 -10423.556 -10423.556 -10509.196 -10509.196 331.43299 331.43299 27216.373 27216.373 -492.90243 -492.90243 Loop time of 104.089 on 1 procs for 1000 steps with 2000 atoms Performance: 0.830 ns/day, 28.914 hours/ns, 9.607 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.72 | 103.72 | 103.72 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085636 | 0.085636 | 0.085636 | 0.0 | 0.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25159 | 0.25159 | 0.25159 | 0.0 | 0.24 Other | | 0.03167 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111879 ave 111879 max 111879 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223758 ave 223758 max 223758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223758 Ave neighs/atom = 111.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.053166596662, Press = 3.58191019696119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10423.556 -10423.556 -10509.196 -10509.196 331.43299 331.43299 27216.373 27216.373 -492.90243 -492.90243 17000 -10428.527 -10428.527 -10512.255 -10512.255 324.03686 324.03686 27196.268 27196.268 267.05249 267.05249 Loop time of 116.195 on 1 procs for 1000 steps with 2000 atoms Performance: 0.744 ns/day, 32.276 hours/ns, 8.606 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.85 | 115.85 | 115.85 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045786 | 0.045786 | 0.045786 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25077 | 0.25077 | 0.25077 | 0.0 | 0.22 Other | | 0.05135 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111839 ave 111839 max 111839 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223678 ave 223678 max 223678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223678 Ave neighs/atom = 111.839 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.383595870268, Press = 4.6221891720234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10428.527 -10428.527 -10512.255 -10512.255 324.03686 324.03686 27196.268 27196.268 267.05249 267.05249 18000 -10426.641 -10426.641 -10515.046 -10515.046 342.13621 342.13621 27168.564 27168.564 1854.8097 1854.8097 Loop time of 109.311 on 1 procs for 1000 steps with 2000 atoms Performance: 0.790 ns/day, 30.364 hours/ns, 9.148 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.07 | 109.07 | 109.07 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045658 | 0.045658 | 0.045658 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17969 | 0.17969 | 0.17969 | 0.0 | 0.16 Other | | 0.01149 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111869 ave 111869 max 111869 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223738 ave 223738 max 223738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223738 Ave neighs/atom = 111.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.503999918385, Press = 6.38297049073764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10426.641 -10426.641 -10515.046 -10515.046 342.13621 342.13621 27168.564 27168.564 1854.8097 1854.8097 19000 -10430.177 -10430.177 -10516.963 -10516.963 335.87032 335.87032 27144.15 27144.15 3042.719 3042.719 Loop time of 100.576 on 1 procs for 1000 steps with 2000 atoms Performance: 0.859 ns/day, 27.938 hours/ns, 9.943 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.39 | 100.39 | 100.39 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045532 | 0.045532 | 0.045532 | 0.0 | 0.05 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13122 | 0.13122 | 0.13122 | 0.0 | 0.13 Other | | 0.01128 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111890 ave 111890 max 111890 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223780 ave 223780 max 223780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223780 Ave neighs/atom = 111.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.297793533329, Press = 2.67563316907539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10430.177 -10430.177 -10516.963 -10516.963 335.87032 335.87032 27144.15 27144.15 3042.719 3042.719 20000 -10424.01 -10424.01 -10512.303 -10512.303 341.70194 341.70194 27165.579 27165.579 2244.9591 2244.9591 Loop time of 98.7248 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.424 hours/ns, 10.129 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.498 | 98.498 | 98.498 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044861 | 0.044861 | 0.044861 | 0.0 | 0.05 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17061 | 0.17061 | 0.17061 | 0.0 | 0.17 Other | | 0.01143 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111908 ave 111908 max 111908 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223816 ave 223816 max 223816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223816 Ave neighs/atom = 111.908 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.390185734778, Press = -0.270268175026867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10424.01 -10424.01 -10512.303 -10512.303 341.70194 341.70194 27165.579 27165.579 2244.9591 2244.9591 21000 -10429.632 -10429.632 -10513.077 -10513.077 322.9394 322.9394 27186.385 27186.385 739.4056 739.4056 Loop time of 83.6703 on 1 procs for 1000 steps with 2000 atoms Performance: 1.033 ns/day, 23.242 hours/ns, 11.952 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.441 | 83.441 | 83.441 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045421 | 0.045421 | 0.045421 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13228 | 0.13228 | 0.13228 | 0.0 | 0.16 Other | | 0.05138 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111893 ave 111893 max 111893 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223786 ave 223786 max 223786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223786 Ave neighs/atom = 111.893 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.52962939888, Press = -1.93235577235968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10429.632 -10429.632 -10513.077 -10513.077 322.9394 322.9394 27186.385 27186.385 739.4056 739.4056 22000 -10424.52 -10424.52 -10509.945 -10509.945 330.60541 330.60541 27219.779 27219.779 -734.21695 -734.21695 Loop time of 78.3818 on 1 procs for 1000 steps with 2000 atoms Performance: 1.102 ns/day, 21.773 hours/ns, 12.758 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.113 | 78.113 | 78.113 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025021 | 0.025021 | 0.025021 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21253 | 0.21253 | 0.21253 | 0.0 | 0.27 Other | | 0.03148 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111867 ave 111867 max 111867 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223734 ave 223734 max 223734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223734 Ave neighs/atom = 111.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.70688166941, Press = -1.81777820866768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10424.52 -10424.52 -10509.945 -10509.945 330.60541 330.60541 27219.779 27219.779 -734.21695 -734.21695 23000 -10428.252 -10428.252 -10515.189 -10515.189 336.45527 336.45527 27233.474 27233.474 -1791.1996 -1791.1996 Loop time of 74.1672 on 1 procs for 1000 steps with 2000 atoms Performance: 1.165 ns/day, 20.602 hours/ns, 13.483 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.007 | 74.007 | 74.007 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025141 | 0.025141 | 0.025141 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12408 | 0.12408 | 0.12408 | 0.0 | 0.17 Other | | 0.01122 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111860 ave 111860 max 111860 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223720 ave 223720 max 223720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223720 Ave neighs/atom = 111.86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.813991619377, Press = -0.511880233073024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10428.252 -10428.252 -10515.189 -10515.189 336.45527 336.45527 27233.474 27233.474 -1791.1996 -1791.1996 24000 -10425.948 -10425.948 -10514.643 -10514.643 343.25861 343.25861 27248.203 27248.203 -2668.0687 -2668.0687 Loop time of 68.5642 on 1 procs for 1000 steps with 2000 atoms Performance: 1.260 ns/day, 19.046 hours/ns, 14.585 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.315 | 68.315 | 68.315 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065179 | 0.065179 | 0.065179 | 0.0 | 0.10 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.1522 | 0.1522 | 0.1522 | 0.0 | 0.22 Other | | 0.03149 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111896 ave 111896 max 111896 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223792 ave 223792 max 223792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223792 Ave neighs/atom = 111.896 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.818876514173, Press = 1.55056298292997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10425.948 -10425.948 -10514.643 -10514.643 343.25861 343.25861 27248.203 27248.203 -2668.0687 -2668.0687 25000 -10430.05 -10430.05 -10513.735 -10513.735 323.86868 323.86868 27226.415 27226.415 -1490.9899 -1490.9899 Loop time of 83.3421 on 1 procs for 1000 steps with 2000 atoms Performance: 1.037 ns/day, 23.151 hours/ns, 11.999 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.033 | 83.033 | 83.033 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085439 | 0.085439 | 0.085439 | 0.0 | 0.10 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19231 | 0.19231 | 0.19231 | 0.0 | 0.23 Other | | 0.0315 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111867 ave 111867 max 111867 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223734 ave 223734 max 223734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223734 Ave neighs/atom = 111.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.838485133455, Press = 3.90033777256112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10430.05 -10430.05 -10513.735 -10513.735 323.86868 323.86868 27226.415 27226.415 -1490.9899 -1490.9899 26000 -10430.737 -10430.737 -10515.093 -10515.093 326.46451 326.46451 27188.311 27188.311 534.29603 534.29603 Loop time of 109.971 on 1 procs for 1000 steps with 2000 atoms Performance: 0.786 ns/day, 30.548 hours/ns, 9.093 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.52 | 109.52 | 109.52 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085772 | 0.085772 | 0.085772 | 0.0 | 0.08 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.29039 | 0.29039 | 0.29039 | 0.0 | 0.26 Other | | 0.07141 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111879 ave 111879 max 111879 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223758 ave 223758 max 223758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223758 Ave neighs/atom = 111.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.868395214835, Press = 4.12569571112004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10430.737 -10430.737 -10515.093 -10515.093 326.46451 326.46451 27188.311 27188.311 534.29603 534.29603 27000 -10427.1 -10427.1 -10514.788 -10514.788 339.35905 339.35905 27180.762 27180.762 1090.2094 1090.2094 Loop time of 108.215 on 1 procs for 1000 steps with 2000 atoms Performance: 0.798 ns/day, 30.060 hours/ns, 9.241 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.92 | 107.92 | 107.92 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045894 | 0.045894 | 0.045894 | 0.0 | 0.04 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19879 | 0.19879 | 0.19879 | 0.0 | 0.18 Other | | 0.05135 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111894 ave 111894 max 111894 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223788 ave 223788 max 223788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223788 Ave neighs/atom = 111.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.74565866809, Press = 2.28398943632614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10427.1 -10427.1 -10514.788 -10514.788 339.35905 339.35905 27180.762 27180.762 1090.2094 1090.2094 28000 -10431.967 -10431.967 -10516.699 -10516.699 327.92234 327.92234 27169.42 27169.42 1453.3087 1453.3087 Loop time of 102.84 on 1 procs for 1000 steps with 2000 atoms Performance: 0.840 ns/day, 28.567 hours/ns, 9.724 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.58 | 102.58 | 102.58 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045987 | 0.045987 | 0.045987 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20231 | 0.20231 | 0.20231 | 0.0 | 0.20 Other | | 0.01143 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111893 ave 111893 max 111893 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223786 ave 223786 max 223786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223786 Ave neighs/atom = 111.893 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.685649638822, Press = 0.855982639246817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10431.967 -10431.967 -10516.699 -10516.699 327.92234 327.92234 27169.42 27169.42 1453.3087 1453.3087 29000 -10429.511 -10429.511 -10515.097 -10515.097 331.22891 331.22891 27181.384 27181.384 958.66771 958.66771 Loop time of 85.4878 on 1 procs for 1000 steps with 2000 atoms Performance: 1.011 ns/day, 23.747 hours/ns, 11.698 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.271 | 85.271 | 85.271 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025346 | 0.025346 | 0.025346 | 0.0 | 0.03 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18006 | 0.18006 | 0.18006 | 0.0 | 0.21 Other | | 0.01123 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111900 ave 111900 max 111900 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223800 ave 223800 max 223800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223800 Ave neighs/atom = 111.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.698574088462, Press = -0.0165020551819846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10429.511 -10429.511 -10515.097 -10515.097 331.22891 331.22891 27181.384 27181.384 958.66771 958.66771 30000 -10424.159 -10424.159 -10514.616 -10514.616 350.07996 350.07996 27200.896 27200.896 168.54867 168.54867 Loop time of 85.2349 on 1 procs for 1000 steps with 2000 atoms Performance: 1.014 ns/day, 23.676 hours/ns, 11.732 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.015 | 85.015 | 85.015 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025408 | 0.025408 | 0.025408 | 0.0 | 0.03 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18323 | 0.18323 | 0.18323 | 0.0 | 0.21 Other | | 0.01113 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111882 ave 111882 max 111882 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223764 ave 223764 max 223764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223764 Ave neighs/atom = 111.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.801135905612, Press = -0.44485146733563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10424.159 -10424.159 -10514.616 -10514.616 350.07996 350.07996 27200.896 27200.896 168.54867 168.54867 31000 -10428.357 -10428.357 -10513.731 -10513.731 330.40772 330.40772 27210.39 27210.39 -587.04562 -587.04562 Loop time of 82.7176 on 1 procs for 1000 steps with 2000 atoms Performance: 1.045 ns/day, 22.977 hours/ns, 12.089 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.511 | 82.511 | 82.511 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025378 | 0.025378 | 0.025378 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12955 | 0.12955 | 0.12955 | 0.0 | 0.16 Other | | 0.05138 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111871 ave 111871 max 111871 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223742 ave 223742 max 223742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223742 Ave neighs/atom = 111.871 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.837381867032, Press = -0.992638333170493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10428.357 -10428.357 -10513.731 -10513.731 330.40772 330.40772 27210.39 27210.39 -587.04562 -587.04562 32000 -10424.828 -10424.828 -10510.996 -10510.996 333.47848 333.47848 27254.416 27254.416 -2676.8648 -2676.8648 Loop time of 80.0824 on 1 procs for 1000 steps with 2000 atoms Performance: 1.079 ns/day, 22.245 hours/ns, 12.487 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.831 | 79.831 | 79.831 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025782 | 0.025782 | 0.025782 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1936 | 0.1936 | 0.1936 | 0.0 | 0.24 Other | | 0.03147 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111865 ave 111865 max 111865 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223730 ave 223730 max 223730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223730 Ave neighs/atom = 111.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.953242914106, Press = -1.13707396488517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10424.828 -10424.828 -10510.996 -10510.996 333.47848 333.47848 27254.416 27254.416 -2676.8648 -2676.8648 33000 -10428.956 -10428.956 -10515.529 -10515.529 335.04447 335.04447 27257.065 27257.065 -3285.7324 -3285.7324 Loop time of 66.7734 on 1 procs for 1000 steps with 2000 atoms Performance: 1.294 ns/day, 18.548 hours/ns, 14.976 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.585 | 66.585 | 66.585 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025303 | 0.025303 | 0.025303 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15161 | 0.15161 | 0.15161 | 0.0 | 0.23 Other | | 0.01128 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111857 ave 111857 max 111857 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223714 ave 223714 max 223714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223714 Ave neighs/atom = 111.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.016487285477, Press = 1.10841604385717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10428.956 -10428.956 -10515.529 -10515.529 335.04447 335.04447 27257.065 27257.065 -3285.7324 -3285.7324 34000 -10431.885 -10431.885 -10515.117 -10515.117 322.11544 322.11544 27221.768 27221.768 -1289.672 -1289.672 Loop time of 67.2063 on 1 procs for 1000 steps with 2000 atoms Performance: 1.286 ns/day, 18.668 hours/ns, 14.880 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.039 | 67.039 | 67.039 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045231 | 0.045231 | 0.045231 | 0.0 | 0.07 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11109 | 0.11109 | 0.11109 | 0.0 | 0.17 Other | | 0.01116 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111857 ave 111857 max 111857 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223714 ave 223714 max 223714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223714 Ave neighs/atom = 111.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.069178966311, Press = 2.04640368652102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10431.885 -10431.885 -10515.117 -10515.117 322.11544 322.11544 27221.768 27221.768 -1289.672 -1289.672 35000 -10427.112 -10427.112 -10513.374 -10513.374 333.84295 333.84295 27206.127 27206.127 -111.16399 -111.16399 Loop time of 69.9468 on 1 procs for 1000 steps with 2000 atoms Performance: 1.235 ns/day, 19.430 hours/ns, 14.297 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.708 | 69.708 | 69.708 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065441 | 0.065441 | 0.065441 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16171 | 0.16171 | 0.16171 | 0.0 | 0.23 Other | | 0.01121 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111902 ave 111902 max 111902 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223804 ave 223804 max 223804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223804 Ave neighs/atom = 111.902 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.005253314332, Press = 1.64304723624521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10427.112 -10427.112 -10513.374 -10513.374 333.84295 333.84295 27206.127 27206.127 -111.16399 -111.16399 36000 -10431.093 -10431.093 -10516.87 -10516.87 331.96608 331.96608 27190.776 27190.776 393.38201 393.38201 Loop time of 71.2142 on 1 procs for 1000 steps with 2000 atoms Performance: 1.213 ns/day, 19.782 hours/ns, 14.042 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.986 | 70.986 | 70.986 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045758 | 0.045758 | 0.045758 | 0.0 | 0.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15143 | 0.15143 | 0.15143 | 0.0 | 0.21 Other | | 0.03118 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111873 ave 111873 max 111873 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223746 ave 223746 max 223746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223746 Ave neighs/atom = 111.873 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.9412441663, Press = 1.14616309299018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10431.093 -10431.093 -10516.87 -10516.87 331.96608 331.96608 27190.776 27190.776 393.38201 393.38201 37000 -10427.051 -10427.051 -10512.945 -10512.945 332.41738 332.41738 27187.419 27187.419 948.01214 948.01214 Loop time of 69.4612 on 1 procs for 1000 steps with 2000 atoms Performance: 1.244 ns/day, 19.295 hours/ns, 14.397 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.314 | 69.314 | 69.314 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045619 | 0.045619 | 0.045619 | 0.0 | 0.07 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.090051 | 0.090051 | 0.090051 | 0.0 | 0.13 Other | | 0.01119 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111917 ave 111917 max 111917 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223834 ave 223834 max 223834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223834 Ave neighs/atom = 111.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.876049417818, Press = 0.650959666264484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10427.051 -10427.051 -10512.945 -10512.945 332.41738 332.41738 27187.419 27187.419 948.01214 948.01214 38000 -10430.951 -10430.951 -10515.982 -10515.982 329.07689 329.07689 27173.937 27173.937 1374.4716 1374.4716 Loop time of 90.1203 on 1 procs for 1000 steps with 2000 atoms Performance: 0.959 ns/day, 25.033 hours/ns, 11.096 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.816 | 89.816 | 89.816 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026021 | 0.026021 | 0.026021 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24689 | 0.24689 | 0.24689 | 0.0 | 0.27 Other | | 0.03133 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111889 ave 111889 max 111889 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223778 ave 223778 max 223778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223778 Ave neighs/atom = 111.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.840808057199, Press = 0.0271049566435474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10430.951 -10430.951 -10515.982 -10515.982 329.07689 329.07689 27173.937 27173.937 1374.4716 1374.4716 39000 -10430.713 -10430.713 -10516.047 -10516.047 330.25145 330.25145 27174.995 27174.995 1316.6937 1316.6937 Loop time of 79.0913 on 1 procs for 1000 steps with 2000 atoms Performance: 1.092 ns/day, 21.970 hours/ns, 12.644 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.906 | 78.906 | 78.906 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045613 | 0.045613 | 0.045613 | 0.0 | 0.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12775 | 0.12775 | 0.12775 | 0.0 | 0.16 Other | | 0.0118 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111903 ave 111903 max 111903 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223806 ave 223806 max 223806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223806 Ave neighs/atom = 111.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.857826841652, Press = -1.44921746639775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10430.713 -10430.713 -10516.047 -10516.047 330.25145 330.25145 27174.995 27174.995 1316.6937 1316.6937 40000 -10428.876 -10428.876 -10512.748 -10512.748 324.59258 324.59258 27203.182 27203.182 -86.044878 -86.044878 Loop time of 80.9734 on 1 procs for 1000 steps with 2000 atoms Performance: 1.067 ns/day, 22.493 hours/ns, 12.350 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.748 | 80.748 | 80.748 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045722 | 0.045722 | 0.045722 | 0.0 | 0.06 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14823 | 0.14823 | 0.14823 | 0.0 | 0.18 Other | | 0.03135 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111910 ave 111910 max 111910 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223820 ave 223820 max 223820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223820 Ave neighs/atom = 111.91 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.756208296936, Press = -2.24693418699913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10428.876 -10428.876 -10512.748 -10512.748 324.59258 324.59258 27203.182 27203.182 -86.044878 -86.044878 41000 -10429.812 -10429.812 -10515.662 -10515.662 332.2474 332.2474 27223.841 27223.841 -1351.1596 -1351.1596 Loop time of 74.9942 on 1 procs for 1000 steps with 2000 atoms Performance: 1.152 ns/day, 20.832 hours/ns, 13.334 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.79 | 74.79 | 74.79 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065726 | 0.065726 | 0.065726 | 0.0 | 0.09 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.12737 | 0.12737 | 0.12737 | 0.0 | 0.17 Other | | 0.01125 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111884 ave 111884 max 111884 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223768 ave 223768 max 223768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223768 Ave neighs/atom = 111.884 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.748172586546, Press = -0.819057682828595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10429.812 -10429.812 -10515.662 -10515.662 332.2474 332.2474 27223.841 27223.841 -1351.1596 -1351.1596 42000 -10426.383 -10426.383 -10512.909 -10512.909 334.86246 334.86246 27217.309 27217.309 -647.8489 -647.8489 Loop time of 69.9881 on 1 procs for 1000 steps with 2000 atoms Performance: 1.234 ns/day, 19.441 hours/ns, 14.288 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.863 | 69.863 | 69.863 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025502 | 0.025502 | 0.025502 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.08784 | 0.08784 | 0.08784 | 0.0 | 0.13 Other | | 0.0113 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111892 ave 111892 max 111892 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223784 ave 223784 max 223784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223784 Ave neighs/atom = 111.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.670493975216, Press = 0.215596765237454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10426.383 -10426.383 -10512.909 -10512.909 334.86246 334.86246 27217.309 27217.309 -647.8489 -647.8489 43000 -10427.72 -10427.72 -10513.035 -10513.035 330.17608 330.17608 27213.412 27213.412 -635.90983 -635.90983 Loop time of 90.255 on 1 procs for 1000 steps with 2000 atoms Performance: 0.957 ns/day, 25.071 hours/ns, 11.080 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.025 | 90.025 | 90.025 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047593 | 0.047593 | 0.047593 | 0.0 | 0.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17095 | 0.17095 | 0.17095 | 0.0 | 0.19 Other | | 0.01167 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111879 ave 111879 max 111879 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223758 ave 223758 max 223758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223758 Ave neighs/atom = 111.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.669715298901, Press = 0.698396506635868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10427.72 -10427.72 -10513.035 -10513.035 330.17608 330.17608 27213.412 27213.412 -635.90983 -635.90983 44000 -10427.753 -10427.753 -10513.35 -10513.35 331.27105 331.27105 27206.552 27206.552 -349.16102 -349.16102 Loop time of 84.0613 on 1 procs for 1000 steps with 2000 atoms Performance: 1.028 ns/day, 23.350 hours/ns, 11.896 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.797 | 83.797 | 83.797 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046902 | 0.046902 | 0.046902 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19969 | 0.19969 | 0.19969 | 0.0 | 0.24 Other | | 0.01769 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111879 ave 111879 max 111879 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223758 ave 223758 max 223758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223758 Ave neighs/atom = 111.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.781289403124, Press = 1.06491227516188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10427.753 -10427.753 -10513.35 -10513.35 331.27105 331.27105 27206.552 27206.552 -349.16102 -349.16102 45000 -10425.942 -10425.942 -10512.218 -10512.218 333.89801 333.89801 27179.954 27179.954 1423.1888 1423.1888 Loop time of 96.7896 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.886 hours/ns, 10.332 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.577 | 96.577 | 96.577 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02769 | 0.02769 | 0.02769 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15261 | 0.15261 | 0.15261 | 0.0 | 0.16 Other | | 0.03194 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111874 ave 111874 max 111874 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223748 ave 223748 max 223748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223748 Ave neighs/atom = 111.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.819057363399, Press = 1.77520099171078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10425.942 -10425.942 -10512.218 -10512.218 333.89801 333.89801 27179.954 27179.954 1423.1888 1423.1888 46000 -10428.958 -10428.958 -10515.749 -10515.749 335.88862 335.88862 27149.739 27149.739 2908.1475 2908.1475 Loop time of 98.776 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.438 hours/ns, 10.124 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.503 | 98.503 | 98.503 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10798 | 0.10798 | 0.10798 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15323 | 0.15323 | 0.15323 | 0.0 | 0.16 Other | | 0.01199 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111861 ave 111861 max 111861 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223722 ave 223722 max 223722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223722 Ave neighs/atom = 111.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.895355913861, Press = 0.840278751790843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10428.958 -10428.958 -10515.749 -10515.749 335.88862 335.88862 27149.739 27149.739 2908.1475 2908.1475 47000 -10426.96 -10426.96 -10511.71 -10511.71 327.99117 327.99117 27156.538 27156.538 2863.6784 2863.6784 Loop time of 122.91 on 1 procs for 1000 steps with 2000 atoms Performance: 0.703 ns/day, 34.142 hours/ns, 8.136 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.56 | 122.56 | 122.56 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028307 | 0.028307 | 0.028307 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23374 | 0.23374 | 0.23374 | 0.0 | 0.19 Other | | 0.09262 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111908 ave 111908 max 111908 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223816 ave 223816 max 223816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223816 Ave neighs/atom = 111.908 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.910841354632, Press = 0.00397728838260968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10426.96 -10426.96 -10511.71 -10511.71 327.99117 327.99117 27156.538 27156.538 2863.6784 2863.6784 48000 -10432.99 -10432.99 -10515.763 -10515.763 320.33803 320.33803 27169.07 27169.07 1533.2805 1533.2805 Loop time of 121.189 on 1 procs for 1000 steps with 2000 atoms Performance: 0.713 ns/day, 33.664 hours/ns, 8.252 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.86 | 120.86 | 120.86 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047932 | 0.047932 | 0.047932 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25325 | 0.25325 | 0.25325 | 0.0 | 0.21 Other | | 0.03235 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111894 ave 111894 max 111894 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223788 ave 223788 max 223788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223788 Ave neighs/atom = 111.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.870835045302, Press = -0.713490558065486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10432.99 -10432.99 -10515.763 -10515.763 320.33803 320.33803 27169.07 27169.07 1533.2805 1533.2805 49000 -10427.029 -10427.029 -10512.437 -10512.437 330.53657 330.53657 27197.027 27197.027 365.07618 365.07618 Loop time of 114.302 on 1 procs for 1000 steps with 2000 atoms Performance: 0.756 ns/day, 31.751 hours/ns, 8.749 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.93 | 113.93 | 113.93 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067624 | 0.067624 | 0.067624 | 0.0 | 0.06 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29309 | 0.29309 | 0.29309 | 0.0 | 0.26 Other | | 0.01323 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111877 ave 111877 max 111877 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223754 ave 223754 max 223754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223754 Ave neighs/atom = 111.877 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.822009255143, Press = -0.811190014870187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10427.029 -10427.029 -10512.437 -10512.437 330.53657 330.53657 27197.027 27197.027 365.07618 365.07618 50000 -10432.334 -10432.334 -10516.316 -10516.316 325.01832 325.01832 27206.283 27206.283 -629.88019 -629.88019 Loop time of 107.606 on 1 procs for 1000 steps with 2000 atoms Performance: 0.803 ns/day, 29.890 hours/ns, 9.293 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.27 | 107.27 | 107.27 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047626 | 0.047626 | 0.047626 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23239 | 0.23239 | 0.23239 | 0.0 | 0.22 Other | | 0.05208 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111861 ave 111861 max 111861 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223722 ave 223722 max 223722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223722 Ave neighs/atom = 111.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.768546854306, Press = -0.311975035004989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10432.334 -10432.334 -10516.316 -10516.316 325.01832 325.01832 27206.283 27206.283 -629.88019 -629.88019 51000 -10428.837 -10428.837 -10514.141 -10514.141 330.13553 330.13553 27206.054 27206.054 -349.70614 -349.70614 Loop time of 113.409 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.502 hours/ns, 8.818 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.05 | 113.05 | 113.05 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047406 | 0.047406 | 0.047406 | 0.0 | 0.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2721 | 0.2721 | 0.2721 | 0.0 | 0.24 Other | | 0.04201 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111904 ave 111904 max 111904 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223808 ave 223808 max 223808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223808 Ave neighs/atom = 111.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.762412810814, Press = -0.0276910184561072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10428.837 -10428.837 -10514.141 -10514.141 330.13553 330.13553 27206.054 27206.054 -349.70614 -349.70614 52000 -10427.657 -10427.657 -10514.439 -10514.439 335.85457 335.85457 27212.546 27212.546 -629.25958 -629.25958 Loop time of 110.397 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.666 hours/ns, 9.058 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.15 | 110.15 | 110.15 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047085 | 0.047085 | 0.047085 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15107 | 0.15107 | 0.15107 | 0.0 | 0.14 Other | | 0.05246 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111885 ave 111885 max 111885 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223770 ave 223770 max 223770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223770 Ave neighs/atom = 111.885 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.769852481092, Press = 0.083699244359913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10427.657 -10427.657 -10514.439 -10514.439 335.85457 335.85457 27212.546 27212.546 -629.25958 -629.25958 53000 -10430.732 -10430.732 -10516.634 -10516.634 332.45067 332.45067 27206.782 27206.782 -624.80799 -624.80799 Loop time of 103.849 on 1 procs for 1000 steps with 2000 atoms Performance: 0.832 ns/day, 28.847 hours/ns, 9.629 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.62 | 103.62 | 103.62 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027524 | 0.027524 | 0.027524 | 0.0 | 0.03 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.17249 | 0.17249 | 0.17249 | 0.0 | 0.17 Other | | 0.03186 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111885 ave 111885 max 111885 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223770 ave 223770 max 223770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223770 Ave neighs/atom = 111.885 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.783116356392, Press = 0.439497315174289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10430.732 -10430.732 -10516.634 -10516.634 332.45067 332.45067 27206.782 27206.782 -624.80799 -624.80799 54000 -10427.549 -10427.549 -10512.819 -10512.819 330.00662 330.00662 27202.102 27202.102 -5.5720487 -5.5720487 Loop time of 95.6698 on 1 procs for 1000 steps with 2000 atoms Performance: 0.903 ns/day, 26.575 hours/ns, 10.453 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.448 | 95.448 | 95.448 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047108 | 0.047108 | 0.047108 | 0.0 | 0.05 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16206 | 0.16206 | 0.16206 | 0.0 | 0.17 Other | | 0.01254 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111886 ave 111886 max 111886 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223772 ave 223772 max 223772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223772 Ave neighs/atom = 111.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.763966059402, Press = 1.06431216856556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10427.549 -10427.549 -10512.819 -10512.819 330.00662 330.00662 27202.102 27202.102 -5.5720487 -5.5720487 55000 -10431.816 -10431.816 -10517.096 -10517.096 330.04218 330.04218 27171.68 27171.68 1350.607 1350.607 Loop time of 89.3466 on 1 procs for 1000 steps with 2000 atoms Performance: 0.967 ns/day, 24.819 hours/ns, 11.192 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.196 | 89.196 | 89.196 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027284 | 0.027284 | 0.027284 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11132 | 0.11132 | 0.11132 | 0.0 | 0.12 Other | | 0.01183 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111845 ave 111845 max 111845 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223690 ave 223690 max 223690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223690 Ave neighs/atom = 111.845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.750312910164, Press = 1.13596928624912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10431.816 -10431.816 -10517.096 -10517.096 330.04218 330.04218 27171.68 27171.68 1350.607 1350.607 56000 -10426.68 -10426.68 -10513.905 -10513.905 337.57013 337.57013 27157.536 27157.536 2502.9931 2502.9931 Loop time of 127.687 on 1 procs for 1000 steps with 2000 atoms Performance: 0.677 ns/day, 35.469 hours/ns, 7.832 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.28 | 127.28 | 127.28 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12725 | 0.12725 | 0.12725 | 0.0 | 0.10 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.27074 | 0.27074 | 0.27074 | 0.0 | 0.21 Other | | 0.01164 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111904 ave 111904 max 111904 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223808 ave 223808 max 223808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223808 Ave neighs/atom = 111.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.701735476358, Press = 0.597256843786791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10426.68 -10426.68 -10513.905 -10513.905 337.57013 337.57013 27157.536 27157.536 2502.9931 2502.9931 57000 -10428.398 -10428.398 -10516.172 -10516.172 339.69254 339.69254 27160.045 27160.045 2199.1087 2199.1087 Loop time of 127.359 on 1 procs for 1000 steps with 2000 atoms Performance: 0.678 ns/day, 35.377 hours/ns, 7.852 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.09 | 127.09 | 127.09 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046843 | 0.046843 | 0.046843 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20931 | 0.20931 | 0.20931 | 0.0 | 0.16 Other | | 0.01173 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111881 ave 111881 max 111881 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223762 ave 223762 max 223762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223762 Ave neighs/atom = 111.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.675732112564, Press = -0.300356617409606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10428.398 -10428.398 -10516.172 -10516.172 339.69254 339.69254 27160.045 27160.045 2199.1087 2199.1087 58000 -10425.976 -10425.976 -10512.987 -10512.987 336.73997 336.73997 27192.938 27192.938 628.42698 628.42698 Loop time of 114.557 on 1 procs for 1000 steps with 2000 atoms Performance: 0.754 ns/day, 31.821 hours/ns, 8.729 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.27 | 114.27 | 114.27 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067125 | 0.067125 | 0.067125 | 0.0 | 0.06 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2101 | 0.2101 | 0.2101 | 0.0 | 0.18 Other | | 0.01166 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111901 ave 111901 max 111901 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223802 ave 223802 max 223802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223802 Ave neighs/atom = 111.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.710149714645, Press = -0.831831404920588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10425.976 -10425.976 -10512.987 -10512.987 336.73997 336.73997 27192.938 27192.938 628.42698 628.42698 59000 -10427.085 -10427.085 -10513.616 -10513.616 334.88559 334.88559 27212.352 27212.352 -612.61243 -612.61243 Loop time of 102.91 on 1 procs for 1000 steps with 2000 atoms Performance: 0.840 ns/day, 28.586 hours/ns, 9.717 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.62 | 102.62 | 102.62 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10689 | 0.10689 | 0.10689 | 0.0 | 0.10 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17116 | 0.17116 | 0.17116 | 0.0 | 0.17 Other | | 0.01173 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111885 ave 111885 max 111885 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223770 ave 223770 max 223770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223770 Ave neighs/atom = 111.885 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.717082574996, Press = -0.642434556052142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10427.085 -10427.085 -10513.616 -10513.616 334.88559 334.88559 27212.352 27212.352 -612.61243 -612.61243 60000 -10428.915 -10428.915 -10515.125 -10515.125 333.63973 333.63973 27219.815 27219.815 -1319.886 -1319.886 Loop time of 96.3435 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.762 hours/ns, 10.380 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.994 | 95.994 | 95.994 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076667 | 0.076667 | 0.076667 | 0.0 | 0.08 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.26121 | 0.26121 | 0.26121 | 0.0 | 0.27 Other | | 0.01155 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111877 ave 111877 max 111877 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223754 ave 223754 max 223754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223754 Ave neighs/atom = 111.877 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.780191472018, Press = -0.304112291713249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10428.915 -10428.915 -10515.125 -10515.125 333.63973 333.63973 27219.815 27219.815 -1319.886 -1319.886 61000 -10424.593 -10424.593 -10513.746 -10513.746 345.0311 345.0311 27223.895 27223.895 -1110.7217 -1110.7217 Loop time of 87.3651 on 1 procs for 1000 steps with 2000 atoms Performance: 0.989 ns/day, 24.268 hours/ns, 11.446 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.112 | 87.112 | 87.112 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066457 | 0.066457 | 0.066457 | 0.0 | 0.08 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17552 | 0.17552 | 0.17552 | 0.0 | 0.20 Other | | 0.01152 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111881 ave 111881 max 111881 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223762 ave 223762 max 223762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223762 Ave neighs/atom = 111.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.821597827373, Press = 0.128035061619123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10424.593 -10424.593 -10513.746 -10513.746 345.0311 345.0311 27223.895 27223.895 -1110.7217 -1110.7217 62000 -10429.225 -10429.225 -10513.246 -10513.246 325.17021 325.17021 27226.428 27226.428 -1422.4504 -1422.4504 Loop time of 85.3931 on 1 procs for 1000 steps with 2000 atoms Performance: 1.012 ns/day, 23.720 hours/ns, 11.711 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.213 | 85.213 | 85.213 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046682 | 0.046682 | 0.046682 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11145 | 0.11145 | 0.11145 | 0.0 | 0.13 Other | | 0.02161 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111888 ave 111888 max 111888 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223776 ave 223776 max 223776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223776 Ave neighs/atom = 111.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.848865418963, Press = 0.63651377011438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10429.225 -10429.225 -10513.246 -10513.246 325.17021 325.17021 27226.428 27226.428 -1422.4504 -1422.4504 63000 -10429.751 -10429.751 -10514.643 -10514.643 328.53981 328.53981 27210.586 27210.586 -630.44258 -630.44258 Loop time of 105.265 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.240 hours/ns, 9.500 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.88 | 104.88 | 104.88 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026313 | 0.026313 | 0.026313 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26207 | 0.26207 | 0.26207 | 0.0 | 0.25 Other | | 0.09166 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111891 ave 111891 max 111891 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223782 ave 223782 max 223782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223782 Ave neighs/atom = 111.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.791961829584, Press = 1.68310923957514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10429.751 -10429.751 -10514.643 -10514.643 328.53981 328.53981 27210.586 27210.586 -630.44258 -630.44258 64000 -10429.258 -10429.258 -10515.862 -10515.862 335.16589 335.16589 27177.423 27177.423 1094.9251 1094.9251 Loop time of 121.323 on 1 procs for 1000 steps with 2000 atoms Performance: 0.712 ns/day, 33.701 hours/ns, 8.242 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.05 | 121.05 | 121.05 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026356 | 0.026356 | 0.026356 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22009 | 0.22009 | 0.22009 | 0.0 | 0.18 Other | | 0.03157 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111882 ave 111882 max 111882 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223764 ave 223764 max 223764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223764 Ave neighs/atom = 111.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.791552609376, Press = 1.36629009745698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10429.258 -10429.258 -10515.862 -10515.862 335.16589 335.16589 27177.423 27177.423 1094.9251 1094.9251 65000 -10428.829 -10428.829 -10514.203 -10514.203 330.40655 330.40655 27165.443 27165.443 2021.8097 2021.8097 Loop time of 119.543 on 1 procs for 1000 steps with 2000 atoms Performance: 0.723 ns/day, 33.206 hours/ns, 8.365 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.09 | 119.09 | 119.09 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08633 | 0.08633 | 0.08633 | 0.0 | 0.07 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.31176 | 0.31176 | 0.31176 | 0.0 | 0.26 Other | | 0.05157 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111896 ave 111896 max 111896 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223792 ave 223792 max 223792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223792 Ave neighs/atom = 111.896 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.731763187838, Press = 0.622664032029655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10428.829 -10428.829 -10514.203 -10514.203 330.40655 330.40655 27165.443 27165.443 2021.8097 2021.8097 66000 -10430.603 -10430.603 -10514.553 -10514.553 324.89225 324.89225 27167.973 27167.973 1757.9942 1757.9942 Loop time of 124.462 on 1 procs for 1000 steps with 2000 atoms Performance: 0.694 ns/day, 34.573 hours/ns, 8.035 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.14 | 124.14 | 124.14 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066193 | 0.066193 | 0.066193 | 0.0 | 0.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.209 | 0.209 | 0.209 | 0.0 | 0.17 Other | | 0.04768 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111892 ave 111892 max 111892 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223784 ave 223784 max 223784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223784 Ave neighs/atom = 111.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.739052669877, Press = 0.0408853468595056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10430.603 -10430.603 -10514.553 -10514.553 324.89225 324.89225 27167.973 27167.973 1757.9942 1757.9942 67000 -10427.113 -10427.113 -10515.253 -10515.253 341.11313 341.11313 27188.746 27188.746 740.83606 740.83606 Loop time of 122.777 on 1 procs for 1000 steps with 2000 atoms Performance: 0.704 ns/day, 34.105 hours/ns, 8.145 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.48 | 122.48 | 122.48 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046136 | 0.046136 | 0.046136 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23712 | 0.23712 | 0.23712 | 0.0 | 0.19 Other | | 0.01135 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111895 ave 111895 max 111895 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223790 ave 223790 max 223790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223790 Ave neighs/atom = 111.895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.730573209119, Press = -0.475004526440992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10427.113 -10427.113 -10515.253 -10515.253 341.11313 341.11313 27188.746 27188.746 740.83606 740.83606 68000 -10429.044 -10429.044 -10514.779 -10514.779 331.80318 331.80318 27204.19 27204.19 -217.9845 -217.9845 Loop time of 114.945 on 1 procs for 1000 steps with 2000 atoms Performance: 0.752 ns/day, 31.929 hours/ns, 8.700 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.62 | 114.62 | 114.62 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085906 | 0.085906 | 0.085906 | 0.0 | 0.07 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22705 | 0.22705 | 0.22705 | 0.0 | 0.20 Other | | 0.01133 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111904 ave 111904 max 111904 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223808 ave 223808 max 223808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223808 Ave neighs/atom = 111.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.693734889895, Press = -0.785012210245982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10429.044 -10429.044 -10514.779 -10514.779 331.80318 331.80318 27204.19 27204.19 -217.9845 -217.9845 69000 -10428.823 -10428.823 -10513.26 -10513.26 326.77811 326.77811 27234.428 27234.428 -1968.0878 -1968.0878 Loop time of 101.529 on 1 procs for 1000 steps with 2000 atoms Performance: 0.851 ns/day, 28.202 hours/ns, 9.849 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.28 | 101.28 | 101.28 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086719 | 0.086719 | 0.086719 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14701 | 0.14701 | 0.14701 | 0.0 | 0.14 Other | | 0.01131 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111895 ave 111895 max 111895 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223790 ave 223790 max 223790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223790 Ave neighs/atom = 111.895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.740407142129, Press = -0.752557690522881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10428.823 -10428.823 -10513.26 -10513.26 326.77811 326.77811 27234.428 27234.428 -1968.0878 -1968.0878 70000 -10424.628 -10424.628 -10511.773 -10511.773 337.26093 337.26093 27288.069 27288.069 -4717.3745 -4717.3745 Loop time of 122.346 on 1 procs for 1000 steps with 2000 atoms Performance: 0.706 ns/day, 33.985 hours/ns, 8.174 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.9 | 121.9 | 121.9 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085975 | 0.085975 | 0.085975 | 0.0 | 0.07 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.34646 | 0.34646 | 0.34646 | 0.0 | 0.28 Other | | 0.01135 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111889 ave 111889 max 111889 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223778 ave 223778 max 223778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223778 Ave neighs/atom = 111.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.76518545638, Press = -0.206980307555618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -10424.628 -10424.628 -10511.773 -10511.773 337.26093 337.26093 27288.069 27288.069 -4717.3745 -4717.3745 71000 -10427.254 -10427.254 -10514.123 -10514.123 336.19419 336.19419 27241.21 27241.21 -2321.8543 -2321.8543 Loop time of 117.424 on 1 procs for 1000 steps with 2000 atoms Performance: 0.736 ns/day, 32.618 hours/ns, 8.516 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.11 | 117.11 | 117.11 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055666 | 0.055666 | 0.055666 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20604 | 0.20604 | 0.20604 | 0.0 | 0.18 Other | | 0.05139 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111856 ave 111856 max 111856 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223712 ave 223712 max 223712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223712 Ave neighs/atom = 111.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.84314069592, Press = 0.744207573484125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -10427.254 -10427.254 -10514.123 -10514.123 336.19419 336.19419 27241.21 27241.21 -2321.8543 -2321.8543 72000 -10425.725 -10425.725 -10512.997 -10512.997 337.7551 337.7551 27210.133 27210.133 -421.90271 -421.90271 Loop time of 108.402 on 1 procs for 1000 steps with 2000 atoms Performance: 0.797 ns/day, 30.112 hours/ns, 9.225 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.22 | 108.22 | 108.22 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025786 | 0.025786 | 0.025786 | 0.0 | 0.02 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.14622 | 0.14622 | 0.14622 | 0.0 | 0.13 Other | | 0.01132 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111887 ave 111887 max 111887 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223774 ave 223774 max 223774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223774 Ave neighs/atom = 111.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.845495487282, Press = 0.61736450764984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -10425.725 -10425.725 -10512.997 -10512.997 337.7551 337.7551 27210.133 27210.133 -421.90271 -421.90271 73000 -10428.33 -10428.33 -10513.984 -10513.984 331.49001 331.49001 27186.116 27186.116 878.69241 878.69241 Loop time of 97.9082 on 1 procs for 1000 steps with 2000 atoms Performance: 0.882 ns/day, 27.197 hours/ns, 10.214 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.645 | 97.645 | 97.645 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025651 | 0.025651 | 0.025651 | 0.0 | 0.03 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1863 | 0.1863 | 0.1863 | 0.0 | 0.19 Other | | 0.05132 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111860 ave 111860 max 111860 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223720 ave 223720 max 223720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223720 Ave neighs/atom = 111.86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.848696273564, Press = 0.677950959874044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -10428.33 -10428.33 -10513.984 -10513.984 331.49001 331.49001 27186.116 27186.116 878.69241 878.69241 74000 -10431.27 -10431.27 -10515.515 -10515.515 326.0388 326.0388 27164.963 27164.963 1799.6455 1799.6455 Loop time of 97.3654 on 1 procs for 1000 steps with 2000 atoms Performance: 0.887 ns/day, 27.046 hours/ns, 10.271 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.11 | 97.11 | 97.11 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076925 | 0.076925 | 0.076925 | 0.0 | 0.08 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12676 | 0.12676 | 0.12676 | 0.0 | 0.13 Other | | 0.05122 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111866 ave 111866 max 111866 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223732 ave 223732 max 223732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223732 Ave neighs/atom = 111.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.84812052547, Press = 0.2687857502433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -10431.27 -10431.27 -10515.515 -10515.515 326.0388 326.0388 27164.963 27164.963 1799.6455 1799.6455 75000 -10428.133 -10428.133 -10513.625 -10513.625 330.86308 330.86308 27140.176 27140.176 3478.4709 3478.4709 Loop time of 78.5114 on 1 procs for 1000 steps with 2000 atoms Performance: 1.100 ns/day, 21.809 hours/ns, 12.737 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.306 | 78.306 | 78.306 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04527 | 0.04527 | 0.04527 | 0.0 | 0.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14885 | 0.14885 | 0.14885 | 0.0 | 0.19 Other | | 0.01118 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111903 ave 111903 max 111903 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223806 ave 223806 max 223806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223806 Ave neighs/atom = 111.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.798368965266, Press = -0.451404339300055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -10428.133 -10428.133 -10513.625 -10513.625 330.86308 330.86308 27140.176 27140.176 3478.4709 3478.4709 76000 -10429.674 -10429.674 -10513.959 -10513.959 326.19433 326.19433 27176.966 27176.966 1185.239 1185.239 Loop time of 83.7458 on 1 procs for 1000 steps with 2000 atoms Performance: 1.032 ns/day, 23.263 hours/ns, 11.941 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.561 | 83.561 | 83.561 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025573 | 0.025573 | 0.025573 | 0.0 | 0.03 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12766 | 0.12766 | 0.12766 | 0.0 | 0.15 Other | | 0.0312 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111913 ave 111913 max 111913 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223826 ave 223826 max 223826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223826 Ave neighs/atom = 111.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.794053271997, Press = -1.00217014020425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -10429.674 -10429.674 -10513.959 -10513.959 326.19433 326.19433 27176.966 27176.966 1185.239 1185.239 77000 -10425.658 -10425.658 -10513.902 -10513.902 341.51325 341.51325 27212.354 27212.354 -723.00589 -723.00589 Loop time of 95.183 on 1 procs for 1000 steps with 2000 atoms Performance: 0.908 ns/day, 26.440 hours/ns, 10.506 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.939 | 94.939 | 94.939 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025571 | 0.025571 | 0.025571 | 0.0 | 0.03 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.16676 | 0.16676 | 0.16676 | 0.0 | 0.18 Other | | 0.05132 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111872 ave 111872 max 111872 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223744 ave 223744 max 223744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223744 Ave neighs/atom = 111.872 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.772574853191, Press = -0.713694500111303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -10425.658 -10425.658 -10513.902 -10513.902 341.51325 341.51325 27212.354 27212.354 -723.00589 -723.00589 78000 -10428.723 -10428.723 -10514.577 -10514.577 332.26384 332.26384 27232.472 27232.472 -1942.3641 -1942.3641 Loop time of 95.1328 on 1 procs for 1000 steps with 2000 atoms Performance: 0.908 ns/day, 26.426 hours/ns, 10.512 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.788 | 94.788 | 94.788 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065734 | 0.065734 | 0.065734 | 0.0 | 0.07 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22755 | 0.22755 | 0.22755 | 0.0 | 0.24 Other | | 0.0514 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111863 ave 111863 max 111863 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223726 ave 223726 max 223726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223726 Ave neighs/atom = 111.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.79154482001, Press = -0.412431653785901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -10428.723 -10428.723 -10514.577 -10514.577 332.26384 332.26384 27232.472 27232.472 -1942.3641 -1942.3641 79000 -10425.258 -10425.258 -10512.381 -10512.381 337.17418 337.17418 27241.237 27241.237 -2151.1548 -2151.1548 Loop time of 95.3375 on 1 procs for 1000 steps with 2000 atoms Performance: 0.906 ns/day, 26.483 hours/ns, 10.489 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.112 | 95.112 | 95.112 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045924 | 0.045924 | 0.045924 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16842 | 0.16842 | 0.16842 | 0.0 | 0.18 Other | | 0.01133 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111868 ave 111868 max 111868 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223736 ave 223736 max 223736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223736 Ave neighs/atom = 111.868 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.847601711728, Press = 0.0543102564356254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -10425.258 -10425.258 -10512.381 -10512.381 337.17418 337.17418 27241.237 27241.237 -2151.1548 -2151.1548 80000 -10428.037 -10428.037 -10512.951 -10512.951 328.62778 328.62778 27224.519 27224.519 -1387.449 -1387.449 Loop time of 89.6371 on 1 procs for 1000 steps with 2000 atoms Performance: 0.964 ns/day, 24.899 hours/ns, 11.156 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.423 | 89.423 | 89.423 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045462 | 0.045462 | 0.045462 | 0.0 | 0.05 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15787 | 0.15787 | 0.15787 | 0.0 | 0.18 Other | | 0.01109 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111856 ave 111856 max 111856 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223712 ave 223712 max 223712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223712 Ave neighs/atom = 111.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.864848449815, Press = 0.623395838870367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -10428.037 -10428.037 -10512.951 -10512.951 328.62778 328.62778 27224.519 27224.519 -1387.449 -1387.449 81000 -10429.553 -10429.553 -10516.148 -10516.148 335.1323 335.1323 27198.16 27198.16 -160.88353 -160.88353 Loop time of 81.6585 on 1 procs for 1000 steps with 2000 atoms Performance: 1.058 ns/day, 22.683 hours/ns, 12.246 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.473 | 81.473 | 81.473 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045578 | 0.045578 | 0.045578 | 0.0 | 0.06 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.12872 | 0.12872 | 0.12872 | 0.0 | 0.16 Other | | 0.01122 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111860 ave 111860 max 111860 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223720 ave 223720 max 223720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223720 Ave neighs/atom = 111.86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.904797628406, Press = 0.466436926737483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -10429.553 -10429.553 -10516.148 -10516.148 335.1323 335.1323 27198.16 27198.16 -160.88353 -160.88353 82000 -10427.167 -10427.167 -10513.106 -10513.106 332.59407 332.59407 27200.532 27200.532 99.017584 99.017584 Loop time of 87.0182 on 1 procs for 1000 steps with 2000 atoms Performance: 0.993 ns/day, 24.172 hours/ns, 11.492 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.731 | 86.731 | 86.731 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045627 | 0.045627 | 0.045627 | 0.0 | 0.05 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.23022 | 0.23022 | 0.23022 | 0.0 | 0.26 Other | | 0.01114 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111890 ave 111890 max 111890 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223780 ave 223780 max 223780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223780 Ave neighs/atom = 111.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.910279507735, Press = 0.280096233608189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -10427.167 -10427.167 -10513.106 -10513.106 332.59407 332.59407 27200.532 27200.532 99.017584 99.017584 83000 -10426.994 -10426.994 -10513.272 -10513.272 333.90249 333.90249 27191.857 27191.857 643.33585 643.33585 Loop time of 97.0658 on 1 procs for 1000 steps with 2000 atoms Performance: 0.890 ns/day, 26.963 hours/ns, 10.302 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.777 | 96.777 | 96.777 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11216 | 0.11216 | 0.11216 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1652 | 0.1652 | 0.1652 | 0.0 | 0.17 Other | | 0.01124 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111850 ave 111850 max 111850 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223700 ave 223700 max 223700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223700 Ave neighs/atom = 111.85 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.883453388384, Press = 0.228735175417192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -10426.994 -10426.994 -10513.272 -10513.272 333.90249 333.90249 27191.857 27191.857 643.33585 643.33585 84000 -10428.412 -10428.412 -10515.055 -10515.055 335.31729 335.31729 27171.045 27171.045 1665.9526 1665.9526 Loop time of 93.8002 on 1 procs for 1000 steps with 2000 atoms Performance: 0.921 ns/day, 26.056 hours/ns, 10.661 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.423 | 93.423 | 93.423 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065337 | 0.065337 | 0.065337 | 0.0 | 0.07 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25084 | 0.25084 | 0.25084 | 0.0 | 0.27 Other | | 0.06117 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111878 ave 111878 max 111878 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223756 ave 223756 max 223756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223756 Ave neighs/atom = 111.878 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.86416744525, Press = 0.0553514433289067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -10428.412 -10428.412 -10515.055 -10515.055 335.31729 335.31729 27171.045 27171.045 1665.9526 1665.9526 85000 -10425.119 -10425.119 -10513.049 -10513.049 340.29972 340.29972 27173.867 27173.867 1783.4286 1783.4286 Loop time of 90.6691 on 1 procs for 1000 steps with 2000 atoms Performance: 0.953 ns/day, 25.186 hours/ns, 11.029 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.502 | 90.502 | 90.502 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046794 | 0.046794 | 0.046794 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.089291 | 0.089291 | 0.089291 | 0.0 | 0.10 Other | | 0.03115 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111902 ave 111902 max 111902 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223804 ave 223804 max 223804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223804 Ave neighs/atom = 111.902 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.854283486521, Press = -0.515486429790269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -10425.119 -10425.119 -10513.049 -10513.049 340.29972 340.29972 27173.867 27173.867 1783.4286 1783.4286 86000 -10428.741 -10428.741 -10513.54 -10513.54 328.18171 328.18171 27201.739 27201.739 -95.991566 -95.991566 Loop time of 87.8273 on 1 procs for 1000 steps with 2000 atoms Performance: 0.984 ns/day, 24.396 hours/ns, 11.386 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.54 | 87.54 | 87.54 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065193 | 0.065193 | 0.065193 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21076 | 0.21076 | 0.21076 | 0.0 | 0.24 Other | | 0.01116 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111884 ave 111884 max 111884 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223768 ave 223768 max 223768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223768 Ave neighs/atom = 111.884 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.862344133156, Press = -0.684711886908193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -10428.741 -10428.741 -10513.54 -10513.54 328.18171 328.18171 27201.739 27201.739 -95.991566 -95.991566 87000 -10428.092 -10428.092 -10513.241 -10513.241 329.53462 329.53462 27225.114 27225.114 -1293.4134 -1293.4134 Loop time of 87.3695 on 1 procs for 1000 steps with 2000 atoms Performance: 0.989 ns/day, 24.269 hours/ns, 11.446 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.122 | 87.122 | 87.122 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065273 | 0.065273 | 0.065273 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1708 | 0.1708 | 0.1708 | 0.0 | 0.20 Other | | 0.01131 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111870 ave 111870 max 111870 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223740 ave 223740 max 223740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223740 Ave neighs/atom = 111.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.905998004543, Press = -0.506574698619524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -10428.092 -10428.092 -10513.241 -10513.241 329.53462 329.53462 27225.114 27225.114 -1293.4134 -1293.4134 88000 -10425.117 -10425.117 -10513.44 -10513.44 341.82095 341.82095 27235.554 27235.554 -1667.551 -1667.551 Loop time of 89.1692 on 1 procs for 1000 steps with 2000 atoms Performance: 0.969 ns/day, 24.769 hours/ns, 11.215 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.983 | 88.983 | 88.983 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024956 | 0.024956 | 0.024956 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12985 | 0.12985 | 0.12985 | 0.0 | 0.15 Other | | 0.03108 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111869 ave 111869 max 111869 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223738 ave 223738 max 223738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223738 Ave neighs/atom = 111.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.923669726428, Press = -0.0442978821445114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -10425.117 -10425.117 -10513.44 -10513.44 341.82095 341.82095 27235.554 27235.554 -1667.551 -1667.551 89000 -10429.921 -10429.921 -10518.117 -10518.117 341.32639 341.32639 27224.9 27224.9 -1664.0996 -1664.0996 Loop time of 86.4004 on 1 procs for 1000 steps with 2000 atoms Performance: 1.000 ns/day, 24.000 hours/ns, 11.574 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.214 | 86.214 | 86.214 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044966 | 0.044966 | 0.044966 | 0.0 | 0.05 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.13033 | 0.13033 | 0.13033 | 0.0 | 0.15 Other | | 0.01115 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111858 ave 111858 max 111858 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223716 ave 223716 max 223716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223716 Ave neighs/atom = 111.858 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.921381234443, Press = 0.27407054021379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -10429.921 -10429.921 -10518.117 -10518.117 341.32639 341.32639 27224.9 27224.9 -1664.0996 -1664.0996 90000 -10426.867 -10426.867 -10512.664 -10512.664 332.04477 332.04477 27210.346 27210.346 -420.9705 -420.9705 Loop time of 83.1593 on 1 procs for 1000 steps with 2000 atoms Performance: 1.039 ns/day, 23.100 hours/ns, 12.025 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.933 | 82.933 | 82.933 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045009 | 0.045009 | 0.045009 | 0.0 | 0.05 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12992 | 0.12992 | 0.12992 | 0.0 | 0.16 Other | | 0.05096 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111893 ave 111893 max 111893 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223786 ave 223786 max 223786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223786 Ave neighs/atom = 111.893 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.921421558377, Press = 0.370152621329204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -10426.867 -10426.867 -10512.664 -10512.664 332.04477 332.04477 27210.346 27210.346 -420.9705 -420.9705 91000 -10428.533 -10428.533 -10515.091 -10515.091 334.98867 334.98867 27191.923 27191.923 338.94483 338.94483 Loop time of 83.3353 on 1 procs for 1000 steps with 2000 atoms Performance: 1.037 ns/day, 23.149 hours/ns, 12.000 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.148 | 83.148 | 83.148 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024743 | 0.024743 | 0.024743 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15039 | 0.15039 | 0.15039 | 0.0 | 0.18 Other | | 0.01199 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111875 ave 111875 max 111875 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223750 ave 223750 max 223750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223750 Ave neighs/atom = 111.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.885455061427, Press = 0.399324818978199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -10428.533 -10428.533 -10515.091 -10515.091 334.98867 334.98867 27191.923 27191.923 338.94483 338.94483 92000 -10431.358 -10431.358 -10515.165 -10515.165 324.3419 324.3419 27181.167 27181.167 816.6156 816.6156 Loop time of 80.4661 on 1 procs for 1000 steps with 2000 atoms Performance: 1.074 ns/day, 22.352 hours/ns, 12.428 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.178 | 80.178 | 80.178 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045085 | 0.045085 | 0.045085 | 0.0 | 0.06 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.23145 | 0.23145 | 0.23145 | 0.0 | 0.29 Other | | 0.01133 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111894 ave 111894 max 111894 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223788 ave 223788 max 223788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223788 Ave neighs/atom = 111.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.875637674586, Press = 0.243432487930413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -10431.358 -10431.358 -10515.165 -10515.165 324.3419 324.3419 27181.167 27181.167 816.6156 816.6156 93000 -10425.52 -10425.52 -10515.131 -10515.131 346.8036 346.8036 27159.01 27159.01 2558.241 2558.241 Loop time of 80.7025 on 1 procs for 1000 steps with 2000 atoms Performance: 1.071 ns/day, 22.417 hours/ns, 12.391 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.435 | 80.435 | 80.435 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064663 | 0.064663 | 0.064663 | 0.0 | 0.08 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17174 | 0.17174 | 0.17174 | 0.0 | 0.21 Other | | 0.03112 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111906 ave 111906 max 111906 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223812 ave 223812 max 223812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223812 Ave neighs/atom = 111.906 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.853505675522, Press = -0.050029449968737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -10425.52 -10425.52 -10515.131 -10515.131 346.8036 346.8036 27159.01 27159.01 2558.241 2558.241 94000 -10424.431 -10424.431 -10513.159 -10513.159 343.38631 343.38631 27177.363 27177.363 1592.6992 1592.6992 Loop time of 109.332 on 1 procs for 1000 steps with 2000 atoms Performance: 0.790 ns/day, 30.370 hours/ns, 9.146 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.08 | 109.08 | 109.08 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045166 | 0.045166 | 0.045166 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19467 | 0.19467 | 0.19467 | 0.0 | 0.18 Other | | 0.01151 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111894 ave 111894 max 111894 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223788 ave 223788 max 223788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223788 Ave neighs/atom = 111.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.857980088666, Press = -0.649696349119292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -10424.431 -10424.431 -10513.159 -10513.159 343.38631 343.38631 27177.363 27177.363 1592.6992 1592.6992 95000 -10427.997 -10427.997 -10512.399 -10512.399 326.64786 326.64786 27200.752 27200.752 97.81205 97.81205 Loop time of 112.1 on 1 procs for 1000 steps with 2000 atoms Performance: 0.771 ns/day, 31.139 hours/ns, 8.921 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.76 | 111.76 | 111.76 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02484 | 0.02484 | 0.02484 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25448 | 0.25448 | 0.25448 | 0.0 | 0.23 Other | | 0.06527 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111903 ave 111903 max 111903 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223806 ave 223806 max 223806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223806 Ave neighs/atom = 111.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.901207861012, Press = -0.632324198354711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -10427.997 -10427.997 -10512.399 -10512.399 326.64786 326.64786 27200.752 27200.752 97.81205 97.81205 96000 -10425.082 -10425.082 -10512.702 -10512.702 339.09885 339.09885 27221.676 27221.676 -1014.9963 -1014.9963 Loop time of 110.223 on 1 procs for 1000 steps with 2000 atoms Performance: 0.784 ns/day, 30.618 hours/ns, 9.073 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.8 | 109.8 | 109.8 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025081 | 0.025081 | 0.025081 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.34495 | 0.34495 | 0.34495 | 0.0 | 0.31 Other | | 0.05167 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111865 ave 111865 max 111865 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223730 ave 223730 max 223730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223730 Ave neighs/atom = 111.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.912691986091, Press = -0.217160238859022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -10425.082 -10425.082 -10512.702 -10512.702 339.09885 339.09885 27221.676 27221.676 -1014.9963 -1014.9963 97000 -10428.692 -10428.692 -10516.418 -10516.418 339.51051 339.51051 27209.763 27209.763 -696.74493 -696.74493 Loop time of 113.614 on 1 procs for 1000 steps with 2000 atoms Performance: 0.760 ns/day, 31.559 hours/ns, 8.802 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.25 | 113.25 | 113.25 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08508 | 0.08508 | 0.08508 | 0.0 | 0.07 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24454 | 0.24454 | 0.24454 | 0.0 | 0.22 Other | | 0.03163 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111855 ave 111855 max 111855 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223710 ave 223710 max 223710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223710 Ave neighs/atom = 111.855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.944433819585, Press = 0.0594596937547185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -10428.692 -10428.692 -10516.418 -10516.418 339.51051 339.51051 27209.763 27209.763 -696.74493 -696.74493 98000 -10426.695 -10426.695 -10513.833 -10513.833 337.23188 337.23188 27211.412 27211.412 -575.56764 -575.56764 Loop time of 114.234 on 1 procs for 1000 steps with 2000 atoms Performance: 0.756 ns/day, 31.732 hours/ns, 8.754 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.95 | 113.95 | 113.95 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025226 | 0.025226 | 0.025226 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22442 | 0.22442 | 0.22442 | 0.0 | 0.20 Other | | 0.03164 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111882 ave 111882 max 111882 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223764 ave 223764 max 223764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223764 Ave neighs/atom = 111.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.941334214045, Press = 0.0758443139104148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -10426.695 -10426.695 -10513.833 -10513.833 337.23188 337.23188 27211.412 27211.412 -575.56764 -575.56764 99000 -10430.077 -10430.077 -10514.755 -10514.755 327.71395 327.71395 27200.027 27200.027 -116.28914 -116.28914 Loop time of 115.018 on 1 procs for 1000 steps with 2000 atoms Performance: 0.751 ns/day, 31.949 hours/ns, 8.694 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.57 | 114.57 | 114.57 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10526 | 0.10526 | 0.10526 | 0.0 | 0.09 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31038 | 0.31038 | 0.31038 | 0.0 | 0.27 Other | | 0.03189 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111873 ave 111873 max 111873 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223746 ave 223746 max 223746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223746 Ave neighs/atom = 111.873 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.915166326189, Press = 0.175035372051639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -10430.077 -10430.077 -10514.755 -10514.755 327.71395 327.71395 27200.027 27200.027 -116.28914 -116.28914 100000 -10424.596 -10424.596 -10513.204 -10513.204 342.92052 342.92052 27194.488 27194.488 484.76977 484.76977 Loop time of 114.94 on 1 procs for 1000 steps with 2000 atoms Performance: 0.752 ns/day, 31.928 hours/ns, 8.700 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.61 | 114.61 | 114.61 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12517 | 0.12517 | 0.12517 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.194 | 0.194 | 0.194 | 0.0 | 0.17 Other | | 0.01141 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111905 ave 111905 max 111905 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223810 ave 223810 max 223810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223810 Ave neighs/atom = 111.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.925748237421, Press = 0.239662136305475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -10424.596 -10424.596 -10513.204 -10513.204 342.92052 342.92052 27194.488 27194.488 484.76977 484.76977 101000 -10428.363 -10428.363 -10515.386 -10515.386 336.79081 336.79081 27178.164 27178.164 1181.2655 1181.2655 Loop time of 116.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.743 ns/day, 32.295 hours/ns, 8.601 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.95 | 115.95 | 115.95 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065152 | 0.065152 | 0.065152 | 0.0 | 0.06 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.19753 | 0.19753 | 0.19753 | 0.0 | 0.17 Other | | 0.05148 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111887 ave 111887 max 111887 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223774 ave 223774 max 223774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223774 Ave neighs/atom = 111.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.943232635709, Press = 0.0507918249115368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -10428.363 -10428.363 -10515.386 -10515.386 336.79081 336.79081 27178.164 27178.164 1181.2655 1181.2655 102000 -10425.612 -10425.612 -10513.676 -10513.676 340.81712 340.81712 27178.895 27178.895 1425.4451 1425.4451 Loop time of 115.605 on 1 procs for 1000 steps with 2000 atoms Performance: 0.747 ns/day, 32.113 hours/ns, 8.650 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.26 | 115.26 | 115.26 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11526 | 0.11526 | 0.11526 | 0.0 | 0.10 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.21446 | 0.21446 | 0.21446 | 0.0 | 0.19 Other | | 0.01148 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111899 ave 111899 max 111899 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223798 ave 223798 max 223798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223798 Ave neighs/atom = 111.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.964205515683, Press = -0.283535553192957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -10425.612 -10425.612 -10513.676 -10513.676 340.81712 340.81712 27178.895 27178.895 1425.4451 1425.4451 103000 -10430.324 -10430.324 -10516.013 -10516.013 331.62793 331.62793 27178.303 27178.303 1033.2029 1033.2029 Loop time of 115.146 on 1 procs for 1000 steps with 2000 atoms Performance: 0.750 ns/day, 31.985 hours/ns, 8.685 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.74 | 114.74 | 114.74 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045131 | 0.045131 | 0.045131 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.33412 | 0.33412 | 0.33412 | 0.0 | 0.29 Other | | 0.03148 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111884 ave 111884 max 111884 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223768 ave 223768 max 223768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223768 Ave neighs/atom = 111.884 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.954378098545, Press = -0.784936848309826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -10430.324 -10430.324 -10516.013 -10516.013 331.62793 331.62793 27178.303 27178.303 1033.2029 1033.2029 104000 -10428.064 -10428.064 -10513.681 -10513.681 331.34281 331.34281 27218.162 27218.162 -1067.3499 -1067.3499 Loop time of 112.564 on 1 procs for 1000 steps with 2000 atoms Performance: 0.768 ns/day, 31.268 hours/ns, 8.884 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.24 | 112.24 | 112.24 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06518 | 0.06518 | 0.06518 | 0.0 | 0.06 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.20407 | 0.20407 | 0.20407 | 0.0 | 0.18 Other | | 0.05146 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111897 ave 111897 max 111897 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223794 ave 223794 max 223794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223794 Ave neighs/atom = 111.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.944854083472, Press = -0.937378630121859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -10428.064 -10428.064 -10513.681 -10513.681 331.34281 331.34281 27218.162 27218.162 -1067.3499 -1067.3499 105000 -10431.9 -10431.9 -10515.442 -10515.442 323.31448 323.31448 27213.503 27213.503 -882.5 -882.5 Loop time of 113.125 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.424 hours/ns, 8.840 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.81 | 112.81 | 112.81 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044841 | 0.044841 | 0.044841 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25437 | 0.25437 | 0.25437 | 0.0 | 0.22 Other | | 0.01148 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111879 ave 111879 max 111879 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223758 ave 223758 max 223758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223758 Ave neighs/atom = 111.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.920186661345, Press = -0.162599344514186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -10431.9 -10431.9 -10515.442 -10515.442 323.31448 323.31448 27213.503 27213.503 -882.5 -882.5 106000 -10428.31 -10428.31 -10513.771 -10513.771 330.74404 330.74404 27215.538 27215.538 -947.54186 -947.54186 Loop time of 116.979 on 1 procs for 1000 steps with 2000 atoms Performance: 0.739 ns/day, 32.494 hours/ns, 8.549 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.77 | 116.77 | 116.77 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065959 | 0.065959 | 0.065959 | 0.0 | 0.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13478 | 0.13478 | 0.13478 | 0.0 | 0.12 Other | | 0.01162 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111884 ave 111884 max 111884 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223768 ave 223768 max 223768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223768 Ave neighs/atom = 111.884 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.913574157173, Press = -0.0399967454612449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -10428.31 -10428.31 -10513.771 -10513.771 330.74404 330.74404 27215.538 27215.538 -947.54186 -947.54186 107000 -10428.998 -10428.998 -10515.1 -10515.1 333.22427 333.22427 27208.613 27208.613 -494.50987 -494.50987 Loop time of 125.4 on 1 procs for 1000 steps with 2000 atoms Performance: 0.689 ns/day, 34.833 hours/ns, 7.974 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.97 | 124.97 | 124.97 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085494 | 0.085494 | 0.085494 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27591 | 0.27591 | 0.27591 | 0.0 | 0.22 Other | | 0.07178 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111853 ave 111853 max 111853 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223706 ave 223706 max 223706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223706 Ave neighs/atom = 111.853 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.892133454997, Press = 0.257404789269193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -10428.998 -10428.998 -10515.1 -10515.1 333.22427 333.22427 27208.613 27208.613 -494.50987 -494.50987 108000 -10431.361 -10431.361 -10516.323 -10516.323 328.81211 328.81211 27193.779 27193.779 16.821271 16.821271 Loop time of 128.607 on 1 procs for 1000 steps with 2000 atoms Performance: 0.672 ns/day, 35.724 hours/ns, 7.776 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.05 | 128.05 | 128.05 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085441 | 0.085441 | 0.085441 | 0.0 | 0.07 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.41712 | 0.41712 | 0.41712 | 0.0 | 0.32 Other | | 0.05206 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111869 ave 111869 max 111869 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223738 ave 223738 max 223738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223738 Ave neighs/atom = 111.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.882451606995, Press = 0.550588772008938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -10431.361 -10431.361 -10516.323 -10516.323 328.81211 328.81211 27193.779 27193.779 16.821271 16.821271 109000 -10426.582 -10426.582 -10513.505 -10513.505 336.40363 336.40363 27158.598 27158.598 2293.3951 2293.3951 Loop time of 125.486 on 1 procs for 1000 steps with 2000 atoms Performance: 0.689 ns/day, 34.857 hours/ns, 7.969 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.03 | 125.03 | 125.03 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1055 | 0.1055 | 0.1055 | 0.0 | 0.08 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31579 | 0.31579 | 0.31579 | 0.0 | 0.25 Other | | 0.0329 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111881 ave 111881 max 111881 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223762 ave 223762 max 223762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223762 Ave neighs/atom = 111.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.857874966137, Press = 0.694768988102859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -10426.582 -10426.582 -10513.505 -10513.505 336.40363 336.40363 27158.598 27158.598 2293.3951 2293.3951 110000 -10432.072 -10432.072 -10517.734 -10517.734 331.52059 331.52059 27138.932 27138.932 3109.6103 3109.6103 Loop time of 125.135 on 1 procs for 1000 steps with 2000 atoms Performance: 0.690 ns/day, 34.760 hours/ns, 7.991 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.81 | 124.81 | 124.81 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085131 | 0.085131 | 0.085131 | 0.0 | 0.07 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20562 | 0.20562 | 0.20562 | 0.0 | 0.16 Other | | 0.03341 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111895 ave 111895 max 111895 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223790 ave 223790 max 223790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223790 Ave neighs/atom = 111.895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.838494662745, Press = 0.234806503003142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -10432.072 -10432.072 -10517.734 -10517.734 331.52059 331.52059 27138.932 27138.932 3109.6103 3109.6103 111000 -10424.59 -10424.59 -10512.054 -10512.054 338.49532 338.49532 27165.555 27165.555 2142.0563 2142.0563 Loop time of 127.002 on 1 procs for 1000 steps with 2000 atoms Performance: 0.680 ns/day, 35.278 hours/ns, 7.874 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.63 | 126.63 | 126.63 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065502 | 0.065502 | 0.065502 | 0.0 | 0.05 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.25608 | 0.25608 | 0.25608 | 0.0 | 0.20 Other | | 0.05194 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111910 ave 111910 max 111910 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223820 ave 223820 max 223820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223820 Ave neighs/atom = 111.91 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.834695561957, Press = -0.214032065432452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -10424.59 -10424.59 -10512.054 -10512.054 338.49532 338.49532 27165.555 27165.555 2142.0563 2142.0563 112000 -10429.425 -10429.425 -10514.461 -10514.461 329.10111 329.10111 27182.806 27182.806 805.99159 805.99159 Loop time of 129.051 on 1 procs for 1000 steps with 2000 atoms Performance: 0.670 ns/day, 35.847 hours/ns, 7.749 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.71 | 128.71 | 128.71 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065208 | 0.065208 | 0.065208 | 0.0 | 0.05 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.24558 | 0.24558 | 0.24558 | 0.0 | 0.19 Other | | 0.0316 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111897 ave 111897 max 111897 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223794 ave 223794 max 223794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223794 Ave neighs/atom = 111.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.837759928026, Press = -0.370811732733775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -10429.425 -10429.425 -10514.461 -10514.461 329.10111 329.10111 27182.806 27182.806 805.99159 805.99159 113000 -10428.283 -10428.283 -10513.339 -10513.339 329.17414 329.17414 27207.269 27207.269 -280.1158 -280.1158 Loop time of 125.742 on 1 procs for 1000 steps with 2000 atoms Performance: 0.687 ns/day, 34.928 hours/ns, 7.953 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.26 | 125.26 | 125.26 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10526 | 0.10526 | 0.10526 | 0.0 | 0.08 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.34053 | 0.34053 | 0.34053 | 0.0 | 0.27 Other | | 0.03199 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111863 ave 111863 max 111863 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223726 ave 223726 max 223726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223726 Ave neighs/atom = 111.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.847449656825, Press = -0.402841896358785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -10428.283 -10428.283 -10513.339 -10513.339 329.17414 329.17414 27207.269 27207.269 -280.1158 -280.1158 114000 -10426.323 -10426.323 -10513.205 -10513.205 336.24208 336.24208 27214.955 27214.955 -770.11585 -770.11585 Loop time of 124.297 on 1 procs for 1000 steps with 2000 atoms Performance: 0.695 ns/day, 34.527 hours/ns, 8.045 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.95 | 123.95 | 123.95 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075482 | 0.075482 | 0.075482 | 0.0 | 0.06 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26077 | 0.26077 | 0.26077 | 0.0 | 0.21 Other | | 0.01169 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111854 ave 111854 max 111854 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223708 ave 223708 max 223708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223708 Ave neighs/atom = 111.854 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.844745995598, Press = -0.14020830714757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -10426.323 -10426.323 -10513.205 -10513.205 336.24208 336.24208 27214.955 27214.955 -770.11585 -770.11585 115000 -10432.256 -10432.256 -10515.552 -10515.552 322.36369 322.36369 27205.836 27205.836 -494.54549 -494.54549 Loop time of 123.046 on 1 procs for 1000 steps with 2000 atoms Performance: 0.702 ns/day, 34.180 hours/ns, 8.127 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.75 | 122.75 | 122.75 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065107 | 0.065107 | 0.065107 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21546 | 0.21546 | 0.21546 | 0.0 | 0.18 Other | | 0.01179 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111866 ave 111866 max 111866 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223732 ave 223732 max 223732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223732 Ave neighs/atom = 111.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.821495366389, Press = -0.0144332491774147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -10432.256 -10432.256 -10515.552 -10515.552 322.36369 322.36369 27205.836 27205.836 -494.54549 -494.54549 116000 -10427.917 -10427.917 -10514.848 -10514.848 336.43253 336.43253 27208.185 27208.185 -296.64688 -296.64688 Loop time of 125.333 on 1 procs for 1000 steps with 2000 atoms Performance: 0.689 ns/day, 34.815 hours/ns, 7.979 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125 | 125 | 125 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085508 | 0.085508 | 0.085508 | 0.0 | 0.07 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.23605 | 0.23605 | 0.23605 | 0.0 | 0.19 Other | | 0.01168 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111895 ave 111895 max 111895 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223790 ave 223790 max 223790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223790 Ave neighs/atom = 111.895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.810895464734, Press = -0.104486413549682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -10427.917 -10427.917 -10514.848 -10514.848 336.43253 336.43253 27208.185 27208.185 -296.64688 -296.64688 117000 -10425.06 -10425.06 -10511.827 -10511.827 335.79616 335.79616 27213.68 27213.68 -429.55084 -429.55084 Loop time of 128.496 on 1 procs for 1000 steps with 2000 atoms Performance: 0.672 ns/day, 35.693 hours/ns, 7.782 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.17 | 128.17 | 128.17 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12553 | 0.12553 | 0.12553 | 0.0 | 0.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1851 | 0.1851 | 0.1851 | 0.0 | 0.14 Other | | 0.01189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111911 ave 111911 max 111911 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223822 ave 223822 max 223822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223822 Ave neighs/atom = 111.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.807494079648, Press = 0.020030318432439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -10425.06 -10425.06 -10511.827 -10511.827 335.79616 335.79616 27213.68 27213.68 -429.55084 -429.55084 118000 -10426.734 -10426.734 -10511.222 -10511.222 326.97612 326.97612 27208.935 27208.935 -178.41105 -178.41105 Loop time of 126.357 on 1 procs for 1000 steps with 2000 atoms Performance: 0.684 ns/day, 35.099 hours/ns, 7.914 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.05 | 126.05 | 126.05 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025102 | 0.025102 | 0.025102 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25524 | 0.25524 | 0.25524 | 0.0 | 0.20 Other | | 0.03169 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111863 ave 111863 max 111863 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223726 ave 223726 max 223726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223726 Ave neighs/atom = 111.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.807496676083, Press = 0.264705556331472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -10426.734 -10426.734 -10511.222 -10511.222 326.97612 326.97612 27208.935 27208.935 -178.41105 -178.41105 119000 -10428.47 -10428.47 -10514.493 -10514.493 332.91678 332.91678 27182.836 27182.836 1075.239 1075.239 Loop time of 127.527 on 1 procs for 1000 steps with 2000 atoms Performance: 0.678 ns/day, 35.424 hours/ns, 7.841 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.07 | 127.07 | 127.07 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10549 | 0.10549 | 0.10549 | 0.0 | 0.08 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.33542 | 0.33542 | 0.33542 | 0.0 | 0.26 Other | | 0.01166 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111848 ave 111848 max 111848 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223696 ave 223696 max 223696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223696 Ave neighs/atom = 111.848 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.830561750335, Press = 0.439364756336314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -10428.47 -10428.47 -10514.493 -10514.493 332.91678 332.91678 27182.836 27182.836 1075.239 1075.239 120000 -10423.237 -10423.237 -10512.924 -10512.924 347.09995 347.09995 27157.511 27157.511 2924.1052 2924.1052 Loop time of 122.799 on 1 procs for 1000 steps with 2000 atoms Performance: 0.704 ns/day, 34.111 hours/ns, 8.143 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.43 | 122.43 | 122.43 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064876 | 0.064876 | 0.064876 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26542 | 0.26542 | 0.26542 | 0.0 | 0.22 Other | | 0.04027 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111893 ave 111893 max 111893 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223786 ave 223786 max 223786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223786 Ave neighs/atom = 111.893 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.855936771775, Press = 0.337791085811059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -10423.237 -10423.237 -10512.924 -10512.924 347.09995 347.09995 27157.511 27157.511 2924.1052 2924.1052 121000 -10426.981 -10426.981 -10512.157 -10512.157 329.64362 329.64362 27149.99 27149.99 3101.0063 3101.0063 Loop time of 127.365 on 1 procs for 1000 steps with 2000 atoms Performance: 0.678 ns/day, 35.379 hours/ns, 7.851 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.92 | 126.92 | 126.92 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085225 | 0.085225 | 0.085225 | 0.0 | 0.07 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.30521 | 0.30521 | 0.30521 | 0.0 | 0.24 Other | | 0.05157 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111906 ave 111906 max 111906 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223812 ave 223812 max 223812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223812 Ave neighs/atom = 111.906 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.862901623314, Press = -0.116864422251487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -10426.981 -10426.981 -10512.157 -10512.157 329.64362 329.64362 27149.99 27149.99 3101.0063 3101.0063 122000 -10429.372 -10429.372 -10513.915 -10513.915 327.1896 327.1896 27188.98 27188.98 705.81248 705.81248 Loop time of 128.203 on 1 procs for 1000 steps with 2000 atoms Performance: 0.674 ns/day, 35.612 hours/ns, 7.800 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.73 | 127.73 | 127.73 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045387 | 0.045387 | 0.045387 | 0.0 | 0.04 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.35573 | 0.35573 | 0.35573 | 0.0 | 0.28 Other | | 0.07179 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111893 ave 111893 max 111893 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223786 ave 223786 max 223786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223786 Ave neighs/atom = 111.893 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.881526506053, Press = -0.317294935829399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -10429.372 -10429.372 -10513.915 -10513.915 327.1896 327.1896 27188.98 27188.98 705.81248 705.81248 123000 -10426.027 -10426.027 -10514.031 -10514.031 340.58188 340.58188 27213.228 27213.228 -480.58437 -480.58437 Loop time of 124.729 on 1 procs for 1000 steps with 2000 atoms Performance: 0.693 ns/day, 34.647 hours/ns, 8.017 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.37 | 124.37 | 124.37 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07508 | 0.07508 | 0.07508 | 0.0 | 0.06 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25541 | 0.25541 | 0.25541 | 0.0 | 0.20 Other | | 0.03157 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111880 ave 111880 max 111880 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223760 ave 223760 max 223760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223760 Ave neighs/atom = 111.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.883618635012, Press = -0.232725215984914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -10426.027 -10426.027 -10514.031 -10514.031 340.58188 340.58188 27213.228 27213.228 -480.58437 -480.58437 124000 -10428.482 -10428.482 -10513.393 -10513.393 328.61648 328.61648 27221.147 27221.147 -1033.7964 -1033.7964 Loop time of 125.98 on 1 procs for 1000 steps with 2000 atoms Performance: 0.686 ns/day, 34.995 hours/ns, 7.938 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.52 | 125.52 | 125.52 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02587 | 0.02587 | 0.02587 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.38561 | 0.38561 | 0.38561 | 0.0 | 0.31 Other | | 0.05166 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111907 ave 111907 max 111907 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223814 ave 223814 max 223814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223814 Ave neighs/atom = 111.907 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.862723535498, Press = -0.137608956513155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -10428.482 -10428.482 -10513.393 -10513.393 328.61648 328.61648 27221.147 27221.147 -1033.7964 -1033.7964 125000 -10427.945 -10427.945 -10512.886 -10512.886 328.73123 328.73123 27225.312 27225.312 -1241.3467 -1241.3467 Loop time of 126.93 on 1 procs for 1000 steps with 2000 atoms Performance: 0.681 ns/day, 35.258 hours/ns, 7.878 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.56 | 126.56 | 126.56 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045309 | 0.045309 | 0.045309 | 0.0 | 0.04 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.29538 | 0.29538 | 0.29538 | 0.0 | 0.23 Other | | 0.03191 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111867 ave 111867 max 111867 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223734 ave 223734 max 223734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223734 Ave neighs/atom = 111.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.852773004574, Press = 0.0656811787390075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -10427.945 -10427.945 -10512.886 -10512.886 328.73123 328.73123 27225.312 27225.312 -1241.3467 -1241.3467 126000 -10428.482 -10428.482 -10512.283 -10512.283 324.31601 324.31601 27213.125 27213.125 -487.7982 -487.7982 Loop time of 127.436 on 1 procs for 1000 steps with 2000 atoms Performance: 0.678 ns/day, 35.399 hours/ns, 7.847 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.06 | 127.06 | 127.06 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12704 | 0.12704 | 0.12704 | 0.0 | 0.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17618 | 0.17618 | 0.17618 | 0.0 | 0.14 Other | | 0.07184 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111864 ave 111864 max 111864 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223728 ave 223728 max 223728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223728 Ave neighs/atom = 111.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.828668157781, Press = 0.41625093738274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -10428.482 -10428.482 -10512.283 -10512.283 324.31601 324.31601 27213.125 27213.125 -487.7982 -487.7982 127000 -10424.635 -10424.635 -10512.506 -10512.506 340.0679 340.0679 27185.47 27185.47 1161.0633 1161.0633 Loop time of 127.172 on 1 procs for 1000 steps with 2000 atoms Performance: 0.679 ns/day, 35.326 hours/ns, 7.863 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.86 | 126.86 | 126.86 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065428 | 0.065428 | 0.065428 | 0.0 | 0.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21595 | 0.21595 | 0.21595 | 0.0 | 0.17 Other | | 0.03174 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111866 ave 111866 max 111866 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223732 ave 223732 max 223732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223732 Ave neighs/atom = 111.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.829615041523, Press = 0.402728828025627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -10424.635 -10424.635 -10512.506 -10512.506 340.0679 340.0679 27185.47 27185.47 1161.0633 1161.0633 128000 -10429.698 -10429.698 -10513.629 -10513.629 324.82166 324.82166 27158.46 27158.46 2496.5308 2496.5308 Loop time of 125.677 on 1 procs for 1000 steps with 2000 atoms Performance: 0.687 ns/day, 34.910 hours/ns, 7.957 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.26 | 125.26 | 125.26 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065286 | 0.065286 | 0.065286 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25563 | 0.25563 | 0.25563 | 0.0 | 0.20 Other | | 0.09177 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111881 ave 111881 max 111881 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223762 ave 223762 max 223762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223762 Ave neighs/atom = 111.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.841801222612, Press = 0.0941346436796993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -10429.698 -10429.698 -10513.629 -10513.629 324.82166 324.82166 27158.46 27158.46 2496.5308 2496.5308 129000 -10422.645 -10422.645 -10511.494 -10511.494 343.85719 343.85719 27178.012 27178.012 1746.2381 1746.2381 Loop time of 127.82 on 1 procs for 1000 steps with 2000 atoms Performance: 0.676 ns/day, 35.505 hours/ns, 7.824 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.39 | 127.39 | 127.39 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10548 | 0.10548 | 0.10548 | 0.0 | 0.08 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27533 | 0.27533 | 0.27533 | 0.0 | 0.22 Other | | 0.0517 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111890 ave 111890 max 111890 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223780 ave 223780 max 223780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223780 Ave neighs/atom = 111.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.865363300452, Press = -0.230722509239844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -10422.645 -10422.645 -10511.494 -10511.494 343.85719 343.85719 27178.012 27178.012 1746.2381 1746.2381 130000 -10428.616 -10428.616 -10512.737 -10512.737 325.55677 325.55677 27184.278 27184.278 1134.5313 1134.5313 Loop time of 122.476 on 1 procs for 1000 steps with 2000 atoms Performance: 0.705 ns/day, 34.021 hours/ns, 8.165 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.12 | 122.12 | 122.12 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085276 | 0.085276 | 0.085276 | 0.0 | 0.07 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21572 | 0.21572 | 0.21572 | 0.0 | 0.18 Other | | 0.05175 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111882 ave 111882 max 111882 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223764 ave 223764 max 223764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223764 Ave neighs/atom = 111.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.881772332195, Press = -0.313973863553945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -10428.616 -10428.616 -10512.737 -10512.737 325.55677 325.55677 27184.278 27184.278 1134.5313 1134.5313 131000 -10426.262 -10426.262 -10513.787 -10513.787 338.73122 338.73122 27204.748 27204.748 69.894282 69.894282 Loop time of 122.532 on 1 procs for 1000 steps with 2000 atoms Performance: 0.705 ns/day, 34.037 hours/ns, 8.161 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.2 | 122.2 | 122.2 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10287 | 0.10287 | 0.10287 | 0.0 | 0.08 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21706 | 0.21706 | 0.21706 | 0.0 | 0.18 Other | | 0.01167 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111881 ave 111881 max 111881 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223762 ave 223762 max 223762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223762 Ave neighs/atom = 111.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.902294103342, Press = -0.409032645945479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -10426.262 -10426.262 -10513.787 -10513.787 338.73122 338.73122 27204.748 27204.748 69.894282 69.894282 132000 -10428.828 -10428.828 -10513.973 -10513.973 329.52189 329.52189 27226.511 27226.511 -1378.8364 -1378.8364 Loop time of 123.473 on 1 procs for 1000 steps with 2000 atoms Performance: 0.700 ns/day, 34.298 hours/ns, 8.099 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.1 | 123.1 | 123.1 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065313 | 0.065313 | 0.065313 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23597 | 0.23597 | 0.23597 | 0.0 | 0.19 Other | | 0.07172 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111880 ave 111880 max 111880 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223760 ave 223760 max 223760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223760 Ave neighs/atom = 111.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.902678775961, Press = -0.461267763016569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -10428.828 -10428.828 -10513.973 -10513.973 329.52189 329.52189 27226.511 27226.511 -1378.8364 -1378.8364 133000 -10423.593 -10423.593 -10511.393 -10511.393 339.79574 339.79574 27273.369 27273.369 -3666.5977 -3666.5977 Loop time of 117.296 on 1 procs for 1000 steps with 2000 atoms Performance: 0.737 ns/day, 32.582 hours/ns, 8.525 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.01 | 117.01 | 117.01 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065331 | 0.065331 | 0.065331 | 0.0 | 0.06 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18595 | 0.18595 | 0.18595 | 0.0 | 0.16 Other | | 0.03169 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111865 ave 111865 max 111865 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223730 ave 223730 max 223730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223730 Ave neighs/atom = 111.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.930791347256, Press = -0.308138527468872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -10423.593 -10423.593 -10511.393 -10511.393 339.79574 339.79574 27273.369 27273.369 -3666.5977 -3666.5977 134000 -10426.786 -10426.786 -10512.094 -10512.094 330.14734 330.14734 27249.849 27249.849 -2518.9123 -2518.9123 Loop time of 117.613 on 1 procs for 1000 steps with 2000 atoms Performance: 0.735 ns/day, 32.670 hours/ns, 8.502 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.22 | 117.22 | 117.22 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045239 | 0.045239 | 0.045239 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28606 | 0.28606 | 0.28606 | 0.0 | 0.24 Other | | 0.06179 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111844 ave 111844 max 111844 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223688 ave 223688 max 223688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223688 Ave neighs/atom = 111.844 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.929283422336, Press = 0.239992440442387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -10426.786 -10426.786 -10512.094 -10512.094 330.14734 330.14734 27249.849 27249.849 -2518.9123 -2518.9123 135000 -10426.862 -10426.862 -10513.571 -10513.571 335.57037 335.57037 27213.161 27213.161 -549.49558 -549.49558 Loop time of 117.793 on 1 procs for 1000 steps with 2000 atoms Performance: 0.733 ns/day, 32.720 hours/ns, 8.489 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.35 | 117.35 | 117.35 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085327 | 0.085327 | 0.085327 | 0.0 | 0.07 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.28929 | 0.28929 | 0.28929 | 0.0 | 0.25 Other | | 0.07192 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111872 ave 111872 max 111872 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223744 ave 223744 max 223744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223744 Ave neighs/atom = 111.872 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.935914710552, Press = 0.19412475312506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -10426.862 -10426.862 -10513.571 -10513.571 335.57037 335.57037 27213.161 27213.161 -549.49558 -549.49558 136000 -10424.934 -10424.934 -10512.279 -10512.279 338.03476 338.03476 27202.637 27202.637 258.17982 258.17982 Loop time of 116.73 on 1 procs for 1000 steps with 2000 atoms Performance: 0.740 ns/day, 32.425 hours/ns, 8.567 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.52 | 116.52 | 116.52 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062209 | 0.062209 | 0.062209 | 0.0 | 0.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1354 | 0.1354 | 0.1354 | 0.0 | 0.12 Other | | 0.0115 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111869 ave 111869 max 111869 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223738 ave 223738 max 223738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223738 Ave neighs/atom = 111.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.933474266771, Press = 0.13917275448565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -10424.934 -10424.934 -10512.279 -10512.279 338.03476 338.03476 27202.637 27202.637 258.17982 258.17982 137000 -10428.368 -10428.368 -10513.683 -10513.683 330.17932 330.17932 27183.364 27183.364 1040.3109 1040.3109 Loop time of 116.325 on 1 procs for 1000 steps with 2000 atoms Performance: 0.743 ns/day, 32.313 hours/ns, 8.597 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.09 | 116.09 | 116.09 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045115 | 0.045115 | 0.045115 | 0.0 | 0.04 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.17541 | 0.17541 | 0.17541 | 0.0 | 0.15 Other | | 0.01171 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111868 ave 111868 max 111868 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223736 ave 223736 max 223736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223736 Ave neighs/atom = 111.868 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 27201.0297307932 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0