# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.615000702440739*${_u_distance} variable latticeconst_converted equal 3.615000702440739*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61500070244074 Lattice spacing in x,y,z = 3.615 3.615 3.615 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.15 36.15 36.15) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000350952 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_AcklandVitek_1990_Cu__MO_642748370624_000 pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47241.6609139663 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.6609139663/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.6609139663/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.6609139663/(1*1*${_u_distance}) variable V0_metal equal 47241.6609139663/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47241.6609139663*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47241.6609139663 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 6.42838 ghost atom cutoff = 6.42838 binsize = 3.21419, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42838 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13941.138 -13941.138 -14071.994 -14071.994 253.15 253.15 47241.661 47241.661 2958.6378 2958.6378 1000 -13801.723 -13801.723 -13937.908 -13937.908 263.45875 263.45875 48051.344 48051.344 -1697.6029 -1697.6029 Loop time of 16.1721 on 1 procs for 1000 steps with 4000 atoms Performance: 5.343 ns/day, 4.492 hours/ns, 61.835 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 | 15.495 | 15.495 | 15.495 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18906 | 0.18906 | 0.18906 | 0.0 | 1.17 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.3885 | 0.3885 | 0.3885 | 0.0 | 2.40 Other | | 0.09941 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13801.723 -13801.723 -13937.908 -13937.908 263.45875 263.45875 48051.344 48051.344 -1697.6029 -1697.6029 2000 -13813.932 -13813.932 -13939.939 -13939.939 243.76961 243.76961 47983.359 47983.359 388.93025 388.93025 Loop time of 15.9717 on 1 procs for 1000 steps with 4000 atoms Performance: 5.410 ns/day, 4.437 hours/ns, 62.611 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.519 | 15.519 | 15.519 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07913 | 0.07913 | 0.07913 | 0.0 | 0.50 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.33346 | 0.33346 | 0.33346 | 0.0 | 2.09 Other | | 0.0398 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341518 ave 341518 max 341518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341518 Ave neighs/atom = 85.3795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13813.932 -13813.932 -13939.939 -13939.939 243.76961 243.76961 47983.359 47983.359 388.93025 388.93025 3000 -13808.148 -13808.148 -13935.101 -13935.101 245.59794 245.59794 47933.854 47933.854 2481.2823 2481.2823 Loop time of 15.7413 on 1 procs for 1000 steps with 4000 atoms Performance: 5.489 ns/day, 4.373 hours/ns, 63.527 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.344 | 15.344 | 15.344 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079189 | 0.079189 | 0.079189 | 0.0 | 0.50 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.2986 | 0.2986 | 0.2986 | 0.0 | 1.90 Other | | 0.01968 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341834 ave 341834 max 341834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341834 Ave neighs/atom = 85.4585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13808.148 -13808.148 -13935.101 -13935.101 245.59794 245.59794 47933.854 47933.854 2481.2823 2481.2823 4000 -13812.171 -13812.171 -13947.117 -13947.117 261.06276 261.06276 48009.766 48009.766 -1149.3708 -1149.3708 Loop time of 15.3928 on 1 procs for 1000 steps with 4000 atoms Performance: 5.613 ns/day, 4.276 hours/ns, 64.965 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.946 | 14.946 | 14.946 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078865 | 0.078865 | 0.078865 | 0.0 | 0.51 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.28811 | 0.28811 | 0.28811 | 0.0 | 1.87 Other | | 0.07946 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341742 ave 341742 max 341742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341742 Ave neighs/atom = 85.4355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13812.171 -13812.171 -13947.117 -13947.117 261.06276 261.06276 48009.766 48009.766 -1149.3708 -1149.3708 5000 -13807.879 -13807.879 -13939.692 -13939.692 255.00222 255.00222 48063.348 48063.348 -2204.2876 -2204.2876 Loop time of 14.936 on 1 procs for 1000 steps with 4000 atoms Performance: 5.785 ns/day, 4.149 hours/ns, 66.952 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.58 | 14.58 | 14.58 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059028 | 0.059028 | 0.059028 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25744 | 0.25744 | 0.25744 | 0.0 | 1.72 Other | | 0.03934 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341870 ave 341870 max 341870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341870 Ave neighs/atom = 85.4675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 257.554465419207, Press = 647.146024520615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13807.879 -13807.879 -13939.692 -13939.692 255.00222 255.00222 48063.348 48063.348 -2204.2876 -2204.2876 6000 -13811.409 -13811.409 -13943.776 -13943.776 256.07162 256.07162 47981.733 47981.733 239.73895 239.73895 Loop time of 14.905 on 1 procs for 1000 steps with 4000 atoms Performance: 5.797 ns/day, 4.140 hours/ns, 67.091 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.242 | 14.242 | 14.242 | 0.0 | 95.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11947 | 0.11947 | 0.11947 | 0.0 | 0.80 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44331 | 0.44331 | 0.44331 | 0.0 | 2.97 Other | | 0.09982 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341510 ave 341510 max 341510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341510 Ave neighs/atom = 85.3775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.029332369804, Press = 41.500281252045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13811.409 -13811.409 -13943.776 -13943.776 256.07162 256.07162 47981.733 47981.733 239.73895 239.73895 7000 -13808.216 -13808.216 -13939.723 -13939.723 254.40885 254.40885 48013.115 48013.115 -458.06134 -458.06134 Loop time of 14.8674 on 1 procs for 1000 steps with 4000 atoms Performance: 5.811 ns/day, 4.130 hours/ns, 67.261 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.365 | 14.365 | 14.365 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099272 | 0.099272 | 0.099272 | 0.0 | 0.67 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29365 | 0.29365 | 0.29365 | 0.0 | 1.98 Other | | 0.1097 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341794 ave 341794 max 341794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341794 Ave neighs/atom = 85.4485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.213339599425, Press = 40.6773626615437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13808.216 -13808.216 -13939.723 -13939.723 254.40885 254.40885 48013.115 48013.115 -458.06134 -458.06134 8000 -13811.163 -13811.163 -13943.48 -13943.48 255.97599 255.97599 47991.663 47991.663 -88.873431 -88.873431 Loop time of 14.8018 on 1 procs for 1000 steps with 4000 atoms Performance: 5.837 ns/day, 4.112 hours/ns, 67.560 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.147 | 14.147 | 14.147 | 0.0 | 95.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096699 | 0.096699 | 0.096699 | 0.0 | 0.65 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.518 | 0.518 | 0.518 | 0.0 | 3.50 Other | | 0.03987 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341582 ave 341582 max 341582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341582 Ave neighs/atom = 85.3955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.880796525855, Press = 14.2377170027682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13811.163 -13811.163 -13943.48 -13943.48 255.97599 255.97599 47991.663 47991.663 -88.873431 -88.873431 9000 -13811.94 -13811.94 -13937.776 -13937.776 243.43672 243.43672 48010.381 48010.381 -172.91661 -172.91661 Loop time of 15.0351 on 1 procs for 1000 steps with 4000 atoms Performance: 5.747 ns/day, 4.176 hours/ns, 66.511 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.602 | 14.602 | 14.602 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070948 | 0.070948 | 0.070948 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32279 | 0.32279 | 0.32279 | 0.0 | 2.15 Other | | 0.03934 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341622 ave 341622 max 341622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341622 Ave neighs/atom = 85.4055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.803693591453, Press = 15.0027628494842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13811.94 -13811.94 -13937.776 -13937.776 243.43672 243.43672 48010.381 48010.381 -172.91661 -172.91661 10000 -13812.166 -13812.166 -13942.987 -13942.987 253.08192 253.08192 47981.035 47981.035 289.36315 289.36315 Loop time of 13.2485 on 1 procs for 1000 steps with 4000 atoms Performance: 6.521 ns/day, 3.680 hours/ns, 75.480 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.687 | 12.687 | 12.687 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078878 | 0.078878 | 0.078878 | 0.0 | 0.60 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.44267 | 0.44267 | 0.44267 | 0.0 | 3.34 Other | | 0.03954 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341656 ave 341656 max 341656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341656 Ave neighs/atom = 85.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.687912312147, Press = 19.5538492073049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13812.166 -13812.166 -13942.987 -13942.987 253.08192 253.08192 47981.035 47981.035 289.36315 289.36315 11000 -13807.175 -13807.175 -13938.851 -13938.851 254.7356 254.7356 48002.139 48002.139 -99.525344 -99.525344 Loop time of 13.7889 on 1 procs for 1000 steps with 4000 atoms Performance: 6.266 ns/day, 3.830 hours/ns, 72.522 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.337 | 13.337 | 13.337 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099054 | 0.099054 | 0.099054 | 0.0 | 0.72 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3221 | 0.3221 | 0.3221 | 0.0 | 2.34 Other | | 0.03098 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341846 ave 341846 max 341846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341846 Ave neighs/atom = 85.4615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.053891946139, Press = 5.4495331910703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13807.175 -13807.175 -13938.851 -13938.851 254.7356 254.7356 48002.139 48002.139 -99.525344 -99.525344 12000 -13810.001 -13810.001 -13941.818 -13941.818 255.00876 255.00876 48032.586 48032.586 -1334.5927 -1334.5927 Loop time of 13.9784 on 1 procs for 1000 steps with 4000 atoms Performance: 6.181 ns/day, 3.883 hours/ns, 71.539 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.549 | 13.549 | 13.549 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078999 | 0.078999 | 0.078999 | 0.0 | 0.57 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33089 | 0.33089 | 0.33089 | 0.0 | 2.37 Other | | 0.01935 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341684 ave 341684 max 341684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341684 Ave neighs/atom = 85.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.181145310514, Press = 14.0981208977636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13810.001 -13810.001 -13941.818 -13941.818 255.00876 255.00876 48032.586 48032.586 -1334.5927 -1334.5927 13000 -13807.243 -13807.243 -13940.949 -13940.949 258.66399 258.66399 47959.502 47959.502 1454.0497 1454.0497 Loop time of 13.3183 on 1 procs for 1000 steps with 4000 atoms Performance: 6.487 ns/day, 3.700 hours/ns, 75.085 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.816 | 12.816 | 12.816 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09975 | 0.09975 | 0.09975 | 0.0 | 0.75 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32282 | 0.32282 | 0.32282 | 0.0 | 2.42 Other | | 0.07969 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341548 ave 341548 max 341548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341548 Ave neighs/atom = 85.387 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.408453379647, Press = 8.18217256808202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13807.243 -13807.243 -13940.949 -13940.949 258.66399 258.66399 47959.502 47959.502 1454.0497 1454.0497 14000 -13807.815 -13807.815 -13940.793 -13940.793 257.25565 257.25565 48051.468 48051.468 -1819.8492 -1819.8492 Loop time of 13.1507 on 1 procs for 1000 steps with 4000 atoms Performance: 6.570 ns/day, 3.653 hours/ns, 76.042 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.731 | 12.731 | 12.731 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039243 | 0.039243 | 0.039243 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34055 | 0.34055 | 0.34055 | 0.0 | 2.59 Other | | 0.03943 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341766 ave 341766 max 341766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341766 Ave neighs/atom = 85.4415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.392138293048, Press = 0.701692474459769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13807.815 -13807.815 -13940.793 -13940.793 257.25565 257.25565 48051.468 48051.468 -1819.8492 -1819.8492 15000 -13811.986 -13811.986 -13939.56 -13939.56 246.80045 246.80045 47971.985 47971.985 1013.6544 1013.6544 Loop time of 13.2576 on 1 procs for 1000 steps with 4000 atoms Performance: 6.517 ns/day, 3.683 hours/ns, 75.429 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.836 | 12.836 | 12.836 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079195 | 0.079195 | 0.079195 | 0.0 | 0.60 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.28283 | 0.28283 | 0.28283 | 0.0 | 2.13 Other | | 0.05959 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341498 ave 341498 max 341498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341498 Ave neighs/atom = 85.3745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.349684186002, Press = 8.08807095350598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13811.986 -13811.986 -13939.56 -13939.56 246.80045 246.80045 47971.985 47971.985 1013.6544 1013.6544 16000 -13811.912 -13811.912 -13940.358 -13940.358 248.48787 248.48787 48002.175 48002.175 -194.69196 -194.69196 Loop time of 13.4105 on 1 procs for 1000 steps with 4000 atoms Performance: 6.443 ns/day, 3.725 hours/ns, 74.568 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.048 | 13.048 | 13.048 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03936 | 0.03936 | 0.03936 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30376 | 0.30376 | 0.30376 | 0.0 | 2.27 Other | | 0.01971 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341606 ave 341606 max 341606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341606 Ave neighs/atom = 85.4015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.311374745811, Press = 3.69058445561827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13811.912 -13811.912 -13940.358 -13940.358 248.48787 248.48787 48002.175 48002.175 -194.69196 -194.69196 17000 -13808.447 -13808.447 -13941.297 -13941.297 257.00699 257.00699 47986.089 47986.089 334.73158 334.73158 Loop time of 10.5504 on 1 procs for 1000 steps with 4000 atoms Performance: 8.189 ns/day, 2.931 hours/ns, 94.783 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.118 | 10.118 | 10.118 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069396 | 0.069396 | 0.069396 | 0.0 | 0.66 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30347 | 0.30347 | 0.30347 | 0.0 | 2.88 Other | | 0.0597 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341614 ave 341614 max 341614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341614 Ave neighs/atom = 85.4035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.292560324315, Press = 5.8144710735287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13808.447 -13808.447 -13941.297 -13941.297 257.00699 257.00699 47986.089 47986.089 334.73158 334.73158 18000 -13811.478 -13811.478 -13944.814 -13944.814 257.94773 257.94773 47992.487 47992.487 -197.66546 -197.66546 Loop time of 13.0001 on 1 procs for 1000 steps with 4000 atoms Performance: 6.646 ns/day, 3.611 hours/ns, 76.923 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.478 | 12.478 | 12.478 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059303 | 0.059303 | 0.059303 | 0.0 | 0.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42354 | 0.42354 | 0.42354 | 0.0 | 3.26 Other | | 0.03962 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341726 ave 341726 max 341726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341726 Ave neighs/atom = 85.4315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.148592966389, Press = 1.64276116380074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13811.478 -13811.478 -13944.814 -13944.814 257.94773 257.94773 47992.487 47992.487 -197.66546 -197.66546 19000 -13811.821 -13811.821 -13941.906 -13941.906 251.6571 251.6571 48057.441 48057.441 -2309.7728 -2309.7728 Loop time of 10.8867 on 1 procs for 1000 steps with 4000 atoms Performance: 7.936 ns/day, 3.024 hours/ns, 91.856 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.564 | 10.564 | 10.564 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039267 | 0.039267 | 0.039267 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2635 | 0.2635 | 0.2635 | 0.0 | 2.42 Other | | 0.01968 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341808 ave 341808 max 341808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341808 Ave neighs/atom = 85.452 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.116900442148, Press = 5.28116427776669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13811.821 -13811.821 -13941.906 -13941.906 251.6571 251.6571 48057.441 48057.441 -2309.7728 -2309.7728 20000 -13805.928 -13805.928 -13940.697 -13940.697 260.7187 260.7187 47930.772 47930.772 2354.0355 2354.0355 Loop time of 11.7839 on 1 procs for 1000 steps with 4000 atoms Performance: 7.332 ns/day, 3.273 hours/ns, 84.862 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.421 | 11.421 | 11.421 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079314 | 0.079314 | 0.079314 | 0.0 | 0.67 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26358 | 0.26358 | 0.26358 | 0.0 | 2.24 Other | | 0.01975 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341574 ave 341574 max 341574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341574 Ave neighs/atom = 85.3935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.08106129553, Press = 4.33824127468723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13805.928 -13805.928 -13940.697 -13940.697 260.7187 260.7187 47930.772 47930.772 2354.0355 2354.0355 21000 -13810.994 -13810.994 -13941.755 -13941.755 252.96614 252.96614 48008.497 48008.497 -320.49023 -320.49023 Loop time of 9.84237 on 1 procs for 1000 steps with 4000 atoms Performance: 8.778 ns/day, 2.734 hours/ns, 101.602 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4496 | 9.4496 | 9.4496 | 0.0 | 96.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040721 | 0.040721 | 0.040721 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31238 | 0.31238 | 0.31238 | 0.0 | 3.17 Other | | 0.03962 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341716 ave 341716 max 341716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341716 Ave neighs/atom = 85.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.110369418207, Press = 3.89224010973844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13810.994 -13810.994 -13941.755 -13941.755 252.96614 252.96614 48008.497 48008.497 -320.49023 -320.49023 22000 -13805.419 -13805.419 -13937.36 -13937.36 255.24966 255.24966 47998.54 47998.54 423.01184 423.01184 Loop time of 11.3346 on 1 procs for 1000 steps with 4000 atoms Performance: 7.623 ns/day, 3.149 hours/ns, 88.225 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.894 | 10.894 | 10.894 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058708 | 0.058708 | 0.058708 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36197 | 0.36197 | 0.36197 | 0.0 | 3.19 Other | | 0.01943 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341618 ave 341618 max 341618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341618 Ave neighs/atom = 85.4045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.214051622171, Press = 3.90822160895289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13805.419 -13805.419 -13937.36 -13937.36 255.24966 255.24966 47998.54 47998.54 423.01184 423.01184 23000 -13811.62 -13811.62 -13941.541 -13941.541 251.34239 251.34239 48016.374 48016.374 -838.01234 -838.01234 Loop time of 10.431 on 1 procs for 1000 steps with 4000 atoms Performance: 8.283 ns/day, 2.897 hours/ns, 95.868 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.131 | 10.131 | 10.131 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058978 | 0.058978 | 0.058978 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18201 | 0.18201 | 0.18201 | 0.0 | 1.74 Other | | 0.05944 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341518 ave 341518 max 341518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341518 Ave neighs/atom = 85.3795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.25581410909, Press = 1.81549665185325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13811.62 -13811.62 -13941.541 -13941.541 251.34239 251.34239 48016.374 48016.374 -838.01234 -838.01234 24000 -13813.496 -13813.496 -13943.817 -13943.817 252.11447 252.11447 48011.024 48011.024 -745.8575 -745.8575 Loop time of 9.76082 on 1 procs for 1000 steps with 4000 atoms Performance: 8.852 ns/day, 2.711 hours/ns, 102.450 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4595 | 9.4595 | 9.4595 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039004 | 0.039004 | 0.039004 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24271 | 0.24271 | 0.24271 | 0.0 | 2.49 Other | | 0.01955 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341670 ave 341670 max 341670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341670 Ave neighs/atom = 85.4175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.287576555614, Press = 4.00674962887039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13813.496 -13813.496 -13943.817 -13943.817 252.11447 252.11447 48011.024 48011.024 -745.8575 -745.8575 25000 -13808.426 -13808.426 -13941.89 -13941.89 258.19492 258.19492 47989.61 47989.61 187.026 187.026 Loop time of 11.2994 on 1 procs for 1000 steps with 4000 atoms Performance: 7.646 ns/day, 3.139 hours/ns, 88.500 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.041 | 11.041 | 11.041 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058182 | 0.058182 | 0.058182 | 0.0 | 0.51 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18101 | 0.18101 | 0.18101 | 0.0 | 1.60 Other | | 0.01928 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341580 ave 341580 max 341580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341580 Ave neighs/atom = 85.395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.223103897094, Press = 3.71022701660514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13808.426 -13808.426 -13941.89 -13941.89 258.19492 258.19492 47989.61 47989.61 187.026 187.026 26000 -13807.716 -13807.716 -13940.071 -13940.071 256.04955 256.04955 47999.95 47999.95 -55.777482 -55.777482 Loop time of 9.98233 on 1 procs for 1000 steps with 4000 atoms Performance: 8.655 ns/day, 2.773 hours/ns, 100.177 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6836 | 9.6836 | 9.6836 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038548 | 0.038548 | 0.038548 | 0.0 | 0.39 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.24083 | 0.24083 | 0.24083 | 0.0 | 2.41 Other | | 0.01937 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341632 ave 341632 max 341632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341632 Ave neighs/atom = 85.408 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.180204307041, Press = 1.55028319061367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13807.716 -13807.716 -13940.071 -13940.071 256.04955 256.04955 47999.95 47999.95 -55.777482 -55.777482 27000 -13811.55 -13811.55 -13943.631 -13943.631 255.51978 255.51978 48014.5 48014.5 -787.82957 -787.82957 Loop time of 10.8952 on 1 procs for 1000 steps with 4000 atoms Performance: 7.930 ns/day, 3.026 hours/ns, 91.783 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.675 | 10.675 | 10.675 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038688 | 0.038688 | 0.038688 | 0.0 | 0.36 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.16183 | 0.16183 | 0.16183 | 0.0 | 1.49 Other | | 0.01947 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341646 ave 341646 max 341646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341646 Ave neighs/atom = 85.4115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.166416440029, Press = 3.3669308488383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13811.55 -13811.55 -13943.631 -13943.631 255.51978 255.51978 48014.5 48014.5 -787.82957 -787.82957 28000 -13809.597 -13809.597 -13939.65 -13939.65 251.59744 251.59744 47994.769 47994.769 21.257895 21.257895 Loop time of 10.8552 on 1 procs for 1000 steps with 4000 atoms Performance: 7.959 ns/day, 3.015 hours/ns, 92.121 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.466 | 10.466 | 10.466 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038495 | 0.038495 | 0.038495 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27142 | 0.27142 | 0.27142 | 0.0 | 2.50 Other | | 0.07934 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341716 ave 341716 max 341716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341716 Ave neighs/atom = 85.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.162101606077, Press = 1.9351412207011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13809.597 -13809.597 -13939.65 -13939.65 251.59744 251.59744 47994.769 47994.769 21.257895 21.257895 29000 -13812.538 -13812.538 -13939.709 -13939.709 246.02017 246.02017 48013.707 48013.707 -485.41135 -485.41135 Loop time of 10.7234 on 1 procs for 1000 steps with 4000 atoms Performance: 8.057 ns/day, 2.979 hours/ns, 93.254 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.319 | 10.319 | 10.319 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059184 | 0.059184 | 0.059184 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28527 | 0.28527 | 0.28527 | 0.0 | 2.66 Other | | 0.0597 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341598 ave 341598 max 341598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341598 Ave neighs/atom = 85.3995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.128842009245, Press = 3.01969963852977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13812.538 -13812.538 -13939.709 -13939.709 246.02017 246.02017 48013.707 48013.707 -485.41135 -485.41135 30000 -13811.004 -13811.004 -13943.186 -13943.186 255.71604 255.71604 47939.657 47939.657 1651.5268 1651.5268 Loop time of 8.241 on 1 procs for 1000 steps with 4000 atoms Performance: 10.484 ns/day, 2.289 hours/ns, 121.345 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9508 | 7.9508 | 7.9508 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039994 | 0.039994 | 0.039994 | 0.0 | 0.49 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.23048 | 0.23048 | 0.23048 | 0.0 | 2.80 Other | | 0.01963 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341506 ave 341506 max 341506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341506 Ave neighs/atom = 85.3765 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.112714556561, Press = 2.39810921967165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13811.004 -13811.004 -13943.186 -13943.186 255.71604 255.71604 47939.657 47939.657 1651.5268 1651.5268 31000 -13810.349 -13810.349 -13939.515 -13939.515 249.88028 249.88028 48032.763 48032.763 -1045.6282 -1045.6282 Loop time of 9.33434 on 1 procs for 1000 steps with 4000 atoms Performance: 9.256 ns/day, 2.593 hours/ns, 107.131 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0543 | 9.0543 | 9.0543 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078918 | 0.078918 | 0.078918 | 0.0 | 0.85 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1813 | 0.1813 | 0.1813 | 0.0 | 1.94 Other | | 0.01984 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341768 ave 341768 max 341768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341768 Ave neighs/atom = 85.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.04599058941, Press = 1.79220982118262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13810.349 -13810.349 -13939.515 -13939.515 249.88028 249.88028 48032.763 48032.763 -1045.6282 -1045.6282 32000 -13812.442 -13812.442 -13943.212 -13943.212 252.98455 252.98455 47966.623 47966.623 932.83062 932.83062 Loop time of 8.733 on 1 procs for 1000 steps with 4000 atoms Performance: 9.894 ns/day, 2.426 hours/ns, 114.508 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4743 | 8.4743 | 8.4743 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058432 | 0.058432 | 0.058432 | 0.0 | 0.67 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18075 | 0.18075 | 0.18075 | 0.0 | 2.07 Other | | 0.01946 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341474 ave 341474 max 341474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341474 Ave neighs/atom = 85.3685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.040588844698, Press = 1.96580846474127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13812.442 -13812.442 -13943.212 -13943.212 252.98455 252.98455 47966.623 47966.623 932.83062 932.83062 33000 -13808.385 -13808.385 -13939.248 -13939.248 253.1636 253.1636 48015.573 48015.573 -332.03026 -332.03026 Loop time of 9.68638 on 1 procs for 1000 steps with 4000 atoms Performance: 8.920 ns/day, 2.691 hours/ns, 103.238 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.338 | 9.338 | 9.338 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058462 | 0.058462 | 0.058462 | 0.0 | 0.60 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27063 | 0.27063 | 0.27063 | 0.0 | 2.79 Other | | 0.01925 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341722 ave 341722 max 341722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341722 Ave neighs/atom = 85.4305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.979029512233, Press = 1.81658495885228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13808.385 -13808.385 -13939.248 -13939.248 253.1636 253.1636 48015.573 48015.573 -332.03026 -332.03026 34000 -13810.831 -13810.831 -13941.084 -13941.084 251.98355 251.98355 47981.112 47981.112 668.32561 668.32561 Loop time of 9.24943 on 1 procs for 1000 steps with 4000 atoms Performance: 9.341 ns/day, 2.569 hours/ns, 108.115 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9496 | 8.9496 | 8.9496 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098828 | 0.098828 | 0.098828 | 0.0 | 1.07 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18158 | 0.18158 | 0.18158 | 0.0 | 1.96 Other | | 0.01942 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341656 ave 341656 max 341656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341656 Ave neighs/atom = 85.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.997596057653, Press = 1.83546237778483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13810.831 -13810.831 -13941.084 -13941.084 251.98355 251.98355 47981.112 47981.112 668.32561 668.32561 35000 -13805.842 -13805.842 -13939.63 -13939.63 258.82163 258.82163 48010.206 48010.206 -213.29808 -213.29808 Loop time of 9.52485 on 1 procs for 1000 steps with 4000 atoms Performance: 9.071 ns/day, 2.646 hours/ns, 104.989 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2567 | 9.2567 | 9.2567 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03871 | 0.03871 | 0.03871 | 0.0 | 0.41 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.21002 | 0.21002 | 0.21002 | 0.0 | 2.21 Other | | 0.01942 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341712 ave 341712 max 341712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341712 Ave neighs/atom = 85.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.049746555939, Press = 1.67461706185458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13805.842 -13805.842 -13939.63 -13939.63 258.82163 258.82163 48010.206 48010.206 -213.29808 -213.29808 36000 -13810.209 -13810.209 -13940.073 -13940.073 251.22968 251.22968 47992.135 47992.135 250.38183 250.38183 Loop time of 8.51883 on 1 procs for 1000 steps with 4000 atoms Performance: 10.142 ns/day, 2.366 hours/ns, 117.387 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2975 | 8.2975 | 8.2975 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03928 | 0.03928 | 0.03928 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16184 | 0.16184 | 0.16184 | 0.0 | 1.90 Other | | 0.02016 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341536 ave 341536 max 341536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341536 Ave neighs/atom = 85.384 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.069920460469, Press = 2.71616308488221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13810.209 -13810.209 -13940.073 -13940.073 251.22968 251.22968 47992.135 47992.135 250.38183 250.38183 37000 -13809.965 -13809.965 -13942.737 -13942.737 256.85767 256.85767 47989.013 47989.013 164.15204 164.15204 Loop time of 7.82269 on 1 procs for 1000 steps with 4000 atoms Performance: 11.045 ns/day, 2.173 hours/ns, 127.833 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.585 | 7.585 | 7.585 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058419 | 0.058419 | 0.058419 | 0.0 | 0.75 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16006 | 0.16006 | 0.16006 | 0.0 | 2.05 Other | | 0.01919 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341688 ave 341688 max 341688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341688 Ave neighs/atom = 85.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.07550272934, Press = 0.923957695928171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13809.965 -13809.965 -13942.737 -13942.737 256.85767 256.85767 47989.013 47989.013 164.15204 164.15204 38000 -13810.637 -13810.637 -13940.065 -13940.065 250.38819 250.38819 48009.777 48009.777 -315.18681 -315.18681 Loop time of 8.91771 on 1 procs for 1000 steps with 4000 atoms Performance: 9.689 ns/day, 2.477 hours/ns, 112.136 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5901 | 8.5901 | 8.5901 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038373 | 0.038373 | 0.038373 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26993 | 0.26993 | 0.26993 | 0.0 | 3.03 Other | | 0.0193 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341724 ave 341724 max 341724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341724 Ave neighs/atom = 85.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.040445010909, Press = 2.20532611454985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13810.637 -13810.637 -13940.065 -13940.065 250.38819 250.38819 48009.777 48009.777 -315.18681 -315.18681 39000 -13809.974 -13809.974 -13940.813 -13940.813 253.11687 253.11687 47924.738 47924.738 2494.5678 2494.5678 Loop time of 7.78591 on 1 procs for 1000 steps with 4000 atoms Performance: 11.097 ns/day, 2.163 hours/ns, 128.437 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5276 | 7.5276 | 7.5276 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038369 | 0.038369 | 0.038369 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18062 | 0.18062 | 0.18062 | 0.0 | 2.32 Other | | 0.03929 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341498 ave 341498 max 341498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341498 Ave neighs/atom = 85.3745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.017493190277, Press = 0.248099056372662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13809.974 -13809.974 -13940.813 -13940.813 253.11687 253.11687 47924.738 47924.738 2494.5678 2494.5678 40000 -13813.238 -13813.238 -13940.5 -13940.5 246.19568 246.19568 48018.534 48018.534 -955.27677 -955.27677 Loop time of 7.73103 on 1 procs for 1000 steps with 4000 atoms Performance: 11.176 ns/day, 2.148 hours/ns, 129.349 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.494 | 7.494 | 7.494 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038323 | 0.038323 | 0.038323 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17933 | 0.17933 | 0.17933 | 0.0 | 2.32 Other | | 0.01931 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341834 ave 341834 max 341834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341834 Ave neighs/atom = 85.4585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.00096381987, Press = 1.32717934950072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13813.238 -13813.238 -13940.5 -13940.5 246.19568 246.19568 48018.534 48018.534 -955.27677 -955.27677 41000 -13808.941 -13808.941 -13941.322 -13941.322 256.10024 256.10024 47996.656 47996.656 98.06722 98.06722 Loop time of 8.09387 on 1 procs for 1000 steps with 4000 atoms Performance: 10.675 ns/day, 2.248 hours/ns, 123.550 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8378 | 7.8378 | 7.8378 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038396 | 0.038396 | 0.038396 | 0.0 | 0.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17854 | 0.17854 | 0.17854 | 0.0 | 2.21 Other | | 0.03913 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341564 ave 341564 max 341564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341564 Ave neighs/atom = 85.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.977328938121, Press = 2.2109323108591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13808.941 -13808.941 -13941.322 -13941.322 256.10024 256.10024 47996.656 47996.656 98.06722 98.06722 42000 -13809.715 -13809.715 -13943.551 -13943.551 258.91496 258.91496 47973.742 47973.742 514.94452 514.94452 Loop time of 7.77467 on 1 procs for 1000 steps with 4000 atoms Performance: 11.113 ns/day, 2.160 hours/ns, 128.623 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.495 | 7.495 | 7.495 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038685 | 0.038685 | 0.038685 | 0.0 | 0.50 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20145 | 0.20145 | 0.20145 | 0.0 | 2.59 Other | | 0.03954 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341588 ave 341588 max 341588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341588 Ave neighs/atom = 85.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.029862636659, Press = 0.499784685868681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13809.715 -13809.715 -13943.551 -13943.551 258.91496 258.91496 47973.742 47973.742 514.94452 514.94452 43000 -13809.239 -13809.239 -13941.373 -13941.373 255.62265 255.62265 48037.959 48037.959 -1496.4709 -1496.4709 Loop time of 6.61142 on 1 procs for 1000 steps with 4000 atoms Performance: 13.068 ns/day, 1.837 hours/ns, 151.253 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3922 | 6.3922 | 6.3922 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038902 | 0.038902 | 0.038902 | 0.0 | 0.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16089 | 0.16089 | 0.16089 | 0.0 | 2.43 Other | | 0.01942 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341760 ave 341760 max 341760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341760 Ave neighs/atom = 85.44 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.017713828567, Press = 1.79655803808124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13809.239 -13809.239 -13941.373 -13941.373 255.62265 255.62265 48037.959 48037.959 -1496.4709 -1496.4709 44000 -13810.291 -13810.291 -13941.636 -13941.636 254.09496 254.09496 47975.912 47975.912 625.61815 625.61815 Loop time of 8.68665 on 1 procs for 1000 steps with 4000 atoms Performance: 9.946 ns/day, 2.413 hours/ns, 115.119 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.368 | 8.368 | 8.368 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058317 | 0.058317 | 0.058317 | 0.0 | 0.67 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22094 | 0.22094 | 0.22094 | 0.0 | 2.54 Other | | 0.03934 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341508 ave 341508 max 341508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341508 Ave neighs/atom = 85.377 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.002763950827, Press = 1.64543995770408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13810.291 -13810.291 -13941.636 -13941.636 254.09496 254.09496 47975.912 47975.912 625.61815 625.61815 45000 -13807.251 -13807.251 -13940.165 -13940.165 257.13046 257.13046 48019.461 48019.461 -684.80774 -684.80774 Loop time of 10.2181 on 1 procs for 1000 steps with 4000 atoms Performance: 8.456 ns/day, 2.838 hours/ns, 97.866 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8776 | 9.8776 | 9.8776 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038497 | 0.038497 | 0.038497 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26235 | 0.26235 | 0.26235 | 0.0 | 2.57 Other | | 0.0396 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341714 ave 341714 max 341714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341714 Ave neighs/atom = 85.4285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.011631672786, Press = 0.669399187819034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13807.251 -13807.251 -13940.165 -13940.165 257.13046 257.13046 48019.461 48019.461 -684.80774 -684.80774 46000 -13812.284 -13812.284 -13941.821 -13941.821 250.59928 250.59928 47981.559 47981.559 397.98371 397.98371 Loop time of 11.1038 on 1 procs for 1000 steps with 4000 atoms Performance: 7.781 ns/day, 3.084 hours/ns, 90.059 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.662 | 10.662 | 10.662 | 0.0 | 96.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11845 | 0.11845 | 0.11845 | 0.0 | 1.07 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28324 | 0.28324 | 0.28324 | 0.0 | 2.55 Other | | 0.0403 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341496 ave 341496 max 341496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341496 Ave neighs/atom = 85.374 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.050996911433, Press = 2.87751653631729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13812.284 -13812.284 -13941.821 -13941.821 250.59928 250.59928 47981.559 47981.559 397.98371 397.98371 47000 -13808.307 -13808.307 -13938.729 -13938.729 252.31029 252.31029 47994.813 47994.813 267.44653 267.44653 Loop time of 11.5677 on 1 procs for 1000 steps with 4000 atoms Performance: 7.469 ns/day, 3.213 hours/ns, 86.448 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.138 | 11.138 | 11.138 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078321 | 0.078321 | 0.078321 | 0.0 | 0.68 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29194 | 0.29194 | 0.29194 | 0.0 | 2.52 Other | | 0.0593 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341640 ave 341640 max 341640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341640 Ave neighs/atom = 85.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.081777207568, Press = 0.579395689398374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13808.307 -13808.307 -13938.729 -13938.729 252.31029 252.31029 47994.813 47994.813 267.44653 267.44653 48000 -13811.064 -13811.064 -13939.704 -13939.704 248.86203 248.86203 48002.973 48002.973 -270.82117 -270.82117 Loop time of 10.8845 on 1 procs for 1000 steps with 4000 atoms Performance: 7.938 ns/day, 3.023 hours/ns, 91.874 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.575 | 10.575 | 10.575 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058643 | 0.058643 | 0.058643 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23141 | 0.23141 | 0.23141 | 0.0 | 2.13 Other | | 0.01931 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341680 ave 341680 max 341680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341680 Ave neighs/atom = 85.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.121020601531, Press = 1.47356595476175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13811.064 -13811.064 -13939.704 -13939.704 248.86203 248.86203 48002.973 48002.973 -270.82117 -270.82117 49000 -13811.879 -13811.879 -13945.287 -13945.287 258.08553 258.08553 47970.616 47970.616 470.05731 470.05731 Loop time of 11.2117 on 1 procs for 1000 steps with 4000 atoms Performance: 7.706 ns/day, 3.114 hours/ns, 89.192 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.871 | 10.871 | 10.871 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058572 | 0.058572 | 0.058572 | 0.0 | 0.52 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20306 | 0.20306 | 0.20306 | 0.0 | 1.81 Other | | 0.07944 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341776 ave 341776 max 341776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341776 Ave neighs/atom = 85.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.157869106202, Press = 1.22044513347539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13811.879 -13811.879 -13945.287 -13945.287 258.08553 258.08553 47970.616 47970.616 470.05731 470.05731 50000 -13807.788 -13807.788 -13937.624 -13937.624 251.1749 251.1749 48037.122 48037.122 -944.13494 -944.13494 Loop time of 9.23869 on 1 procs for 1000 steps with 4000 atoms Performance: 9.352 ns/day, 2.566 hours/ns, 108.240 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9399 | 8.9399 | 8.9399 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038441 | 0.038441 | 0.038441 | 0.0 | 0.42 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.22096 | 0.22096 | 0.22096 | 0.0 | 2.39 Other | | 0.0394 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341722 ave 341722 max 341722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341722 Ave neighs/atom = 85.4305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.183324968767, Press = 1.69689749167918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13807.788 -13807.788 -13937.624 -13937.624 251.1749 251.1749 48037.122 48037.122 -944.13494 -944.13494 51000 -13811.015 -13811.015 -13942.597 -13942.597 254.55322 254.55322 47919.994 47919.994 2737.1779 2737.1779 Loop time of 14.0885 on 1 procs for 1000 steps with 4000 atoms Performance: 6.133 ns/day, 3.913 hours/ns, 70.980 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.626 | 13.626 | 13.626 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079855 | 0.079855 | 0.079855 | 0.0 | 0.57 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34264 | 0.34264 | 0.34264 | 0.0 | 2.43 Other | | 0.03998 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341450 ave 341450 max 341450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341450 Ave neighs/atom = 85.3625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.16800017096, Press = 1.92303495844118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13811.015 -13811.015 -13942.597 -13942.597 254.55322 254.55322 47919.994 47919.994 2737.1779 2737.1779 52000 -13810.852 -13810.852 -13940.673 -13940.673 251.14649 251.14649 48020.753 48020.753 -900.57774 -900.57774 Loop time of 14.6497 on 1 procs for 1000 steps with 4000 atoms Performance: 5.898 ns/day, 4.069 hours/ns, 68.261 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.135 | 14.135 | 14.135 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16056 | 0.16056 | 0.16056 | 0.0 | 1.10 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33437 | 0.33437 | 0.33437 | 0.0 | 2.28 Other | | 0.01985 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341832 ave 341832 max 341832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341832 Ave neighs/atom = 85.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.16886822153, Press = 0.386346317694546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13810.852 -13810.852 -13940.673 -13940.673 251.14649 251.14649 48020.753 48020.753 -900.57774 -900.57774 53000 -13818.517 -13818.517 -13946.501 -13946.501 247.5941 247.5941 47967.558 47967.558 419.24967 419.24967 Loop time of 15.6619 on 1 procs for 1000 steps with 4000 atoms Performance: 5.517 ns/day, 4.351 hours/ns, 63.849 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.173 | 15.173 | 15.173 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059941 | 0.059941 | 0.059941 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33883 | 0.33883 | 0.33883 | 0.0 | 2.16 Other | | 0.08999 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341518 ave 341518 max 341518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341518 Ave neighs/atom = 85.3795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.122780107867, Press = 1.74083967479482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13818.517 -13818.517 -13946.501 -13946.501 247.5941 247.5941 47967.558 47967.558 419.24967 419.24967 54000 -13809.34 -13809.34 -13940.844 -13940.844 254.40336 254.40336 48004.36 48004.36 -36.375217 -36.375217 Loop time of 14.5654 on 1 procs for 1000 steps with 4000 atoms Performance: 5.932 ns/day, 4.046 hours/ns, 68.656 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.113 | 14.113 | 14.113 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10016 | 0.10016 | 0.10016 | 0.0 | 0.69 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33234 | 0.33234 | 0.33234 | 0.0 | 2.28 Other | | 0.01956 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341748 ave 341748 max 341748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341748 Ave neighs/atom = 85.437 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.102883228597, Press = 0.821275892940207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13809.34 -13809.34 -13940.844 -13940.844 254.40336 254.40336 48004.36 48004.36 -36.375217 -36.375217 55000 -13808.842 -13808.842 -13942.61 -13942.61 258.78172 258.78172 48028.794 48028.794 -1172.3622 -1172.3622 Loop time of 15.8798 on 1 procs for 1000 steps with 4000 atoms Performance: 5.441 ns/day, 4.411 hours/ns, 62.973 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.203 | 15.203 | 15.203 | 0.0 | 95.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11999 | 0.11999 | 0.11999 | 0.0 | 0.76 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.44646 | 0.44646 | 0.44646 | 0.0 | 2.81 Other | | 0.1104 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341594 ave 341594 max 341594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341594 Ave neighs/atom = 85.3985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.101977000418, Press = 1.11379284018211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13808.842 -13808.842 -13942.61 -13942.61 258.78172 258.78172 48028.794 48028.794 -1172.3622 -1172.3622 56000 -13816.093 -13816.093 -13944.508 -13944.508 248.42871 248.42871 47954.682 47954.682 1012.1456 1012.1456 Loop time of 15.4221 on 1 procs for 1000 steps with 4000 atoms Performance: 5.602 ns/day, 4.284 hours/ns, 64.842 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.815 | 14.815 | 14.815 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040154 | 0.040154 | 0.040154 | 0.0 | 0.26 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.50676 | 0.50676 | 0.50676 | 0.0 | 3.29 Other | | 0.06012 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341544 ave 341544 max 341544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341544 Ave neighs/atom = 85.386 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.084237254111, Press = 1.25489584600078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13816.093 -13816.093 -13944.508 -13944.508 248.42871 248.42871 47954.682 47954.682 1012.1456 1012.1456 57000 -13808.303 -13808.303 -13939.915 -13939.915 254.61194 254.61194 48006.628 48006.628 -132.13798 -132.13798 Loop time of 15.3955 on 1 procs for 1000 steps with 4000 atoms Performance: 5.612 ns/day, 4.277 hours/ns, 64.954 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.913 | 14.913 | 14.913 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079262 | 0.079262 | 0.079262 | 0.0 | 0.51 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.38343 | 0.38343 | 0.38343 | 0.0 | 2.49 Other | | 0.01968 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341884 ave 341884 max 341884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341884 Ave neighs/atom = 85.471 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.074910805678, Press = 1.11429507904046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13808.303 -13808.303 -13939.915 -13939.915 254.61194 254.61194 48006.628 48006.628 -132.13798 -132.13798 58000 -13809.93 -13809.93 -13941.333 -13941.333 254.20752 254.20752 47966.689 47966.689 1085.4541 1085.4541 Loop time of 15.1562 on 1 procs for 1000 steps with 4000 atoms Performance: 5.701 ns/day, 4.210 hours/ns, 65.979 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.701 | 14.701 | 14.701 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11951 | 0.11951 | 0.11951 | 0.0 | 0.79 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2455 | 0.2455 | 0.2455 | 0.0 | 1.62 Other | | 0.08978 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341522 ave 341522 max 341522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341522 Ave neighs/atom = 85.3805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.067771692675, Press = 0.912755221999247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13809.93 -13809.93 -13941.333 -13941.333 254.20752 254.20752 47966.689 47966.689 1085.4541 1085.4541 59000 -13815.483 -13815.483 -13945.919 -13945.919 252.33774 252.33774 48044.616 48044.616 -2131.121 -2131.121 Loop time of 15.6183 on 1 procs for 1000 steps with 4000 atoms Performance: 5.532 ns/day, 4.338 hours/ns, 64.028 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.241 | 15.241 | 15.241 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059704 | 0.059704 | 0.059704 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2979 | 0.2979 | 0.2979 | 0.0 | 1.91 Other | | 0.01977 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341688 ave 341688 max 341688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341688 Ave neighs/atom = 85.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.061957556287, Press = 0.724289859787826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13815.483 -13815.483 -13945.919 -13945.919 252.33774 252.33774 48044.616 48044.616 -2131.121 -2131.121 60000 -13807.103 -13807.103 -13939.14 -13939.14 255.43401 255.43401 47946.309 47946.309 2071.4306 2071.4306 Loop time of 15.7104 on 1 procs for 1000 steps with 4000 atoms Performance: 5.500 ns/day, 4.364 hours/ns, 63.652 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.201 | 15.201 | 15.201 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039971 | 0.039971 | 0.039971 | 0.0 | 0.25 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.44883 | 0.44883 | 0.44883 | 0.0 | 2.86 Other | | 0.02091 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341746 ave 341746 max 341746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341746 Ave neighs/atom = 85.4365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.051224797867, Press = 1.76037497063118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13807.103 -13807.103 -13939.14 -13939.14 255.43401 255.43401 47946.309 47946.309 2071.4306 2071.4306 61000 -13809.826 -13809.826 -13939.708 -13939.708 251.26451 251.26451 48018.111 48018.111 -604.24059 -604.24059 Loop time of 15.613 on 1 procs for 1000 steps with 4000 atoms Performance: 5.534 ns/day, 4.337 hours/ns, 64.049 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.995 | 14.995 | 14.995 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11983 | 0.11983 | 0.11983 | 0.0 | 0.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.47797 | 0.47797 | 0.47797 | 0.0 | 3.06 Other | | 0.01991 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341698 ave 341698 max 341698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341698 Ave neighs/atom = 85.4245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.035195478687, Press = 0.522209287891514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13809.826 -13809.826 -13939.708 -13939.708 251.26451 251.26451 48018.111 48018.111 -604.24059 -604.24059 62000 -13810.659 -13810.659 -13940.979 -13940.979 252.11326 252.11326 47985.226 47985.226 408.07518 408.07518 Loop time of 14.5239 on 1 procs for 1000 steps with 4000 atoms Performance: 5.949 ns/day, 4.034 hours/ns, 68.852 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.94 | 13.94 | 13.94 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099402 | 0.099402 | 0.099402 | 0.0 | 0.68 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44472 | 0.44472 | 0.44472 | 0.0 | 3.06 Other | | 0.03976 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341586 ave 341586 max 341586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341586 Ave neighs/atom = 85.3965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.025664096259, Press = 1.0970224011898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13810.659 -13810.659 -13940.979 -13940.979 252.11326 252.11326 47985.226 47985.226 408.07518 408.07518 63000 -13809.641 -13809.641 -13940.053 -13940.053 252.29216 252.29216 47958.086 47958.086 1501.3301 1501.3301 Loop time of 13.0712 on 1 procs for 1000 steps with 4000 atoms Performance: 6.610 ns/day, 3.631 hours/ns, 76.504 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.657 | 12.657 | 12.657 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10065 | 0.10065 | 0.10065 | 0.0 | 0.77 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29395 | 0.29395 | 0.29395 | 0.0 | 2.25 Other | | 0.01983 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341642 ave 341642 max 341642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341642 Ave neighs/atom = 85.4105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.002483094309, Press = 1.12992177687678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13809.641 -13809.641 -13940.053 -13940.053 252.29216 252.29216 47958.086 47958.086 1501.3301 1501.3301 64000 -13812.834 -13812.834 -13940.185 -13940.185 246.36801 246.36801 48019.576 48019.576 -723.62728 -723.62728 Loop time of 14.7428 on 1 procs for 1000 steps with 4000 atoms Performance: 5.860 ns/day, 4.095 hours/ns, 67.830 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.175 | 14.175 | 14.175 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11466 | 0.11466 | 0.11466 | 0.0 | 0.78 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41732 | 0.41732 | 0.41732 | 0.0 | 2.83 Other | | 0.03571 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341734 ave 341734 max 341734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341734 Ave neighs/atom = 85.4335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.005981801195, Press = 0.354820006306661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13812.834 -13812.834 -13940.185 -13940.185 246.36801 246.36801 48019.576 48019.576 -723.62728 -723.62728 65000 -13812.041 -13812.041 -13941.76 -13941.76 250.9487 250.9487 47991.337 47991.337 104.66823 104.66823 Loop time of 13.9804 on 1 procs for 1000 steps with 4000 atoms Performance: 6.180 ns/day, 3.883 hours/ns, 71.529 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.502 | 13.502 | 13.502 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049791 | 0.049791 | 0.049791 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38228 | 0.38228 | 0.38228 | 0.0 | 2.73 Other | | 0.04634 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341478 ave 341478 max 341478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341478 Ave neighs/atom = 85.3695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.002989513769, Press = 1.270816794351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13812.041 -13812.041 -13941.76 -13941.76 250.9487 250.9487 47991.337 47991.337 104.66823 104.66823 66000 -13808.249 -13808.249 -13941.06 -13941.06 256.93206 256.93206 48002.682 48002.682 -122.38958 -122.38958 Loop time of 13.9592 on 1 procs for 1000 steps with 4000 atoms Performance: 6.189 ns/day, 3.878 hours/ns, 71.637 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.537 | 13.537 | 13.537 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10562 | 0.10562 | 0.10562 | 0.0 | 0.76 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29664 | 0.29664 | 0.29664 | 0.0 | 2.13 Other | | 0.01988 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341704 ave 341704 max 341704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341704 Ave neighs/atom = 85.426 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.97804422488, Press = 0.532198352653467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13808.249 -13808.249 -13941.06 -13941.06 256.93206 256.93206 48002.682 48002.682 -122.38958 -122.38958 67000 -13813.312 -13813.312 -13940.73 -13940.73 246.49932 246.49932 48025.056 48025.056 -1039.3385 -1039.3385 Loop time of 14.6295 on 1 procs for 1000 steps with 4000 atoms Performance: 5.906 ns/day, 4.064 hours/ns, 68.355 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.143 | 14.143 | 14.143 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0801 | 0.0801 | 0.0801 | 0.0 | 0.55 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36609 | 0.36609 | 0.36609 | 0.0 | 2.50 Other | | 0.04008 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341612 ave 341612 max 341612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341612 Ave neighs/atom = 85.403 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.974989195111, Press = 1.23455465552238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13813.312 -13813.312 -13940.73 -13940.73 246.49932 246.49932 48025.056 48025.056 -1039.3385 -1039.3385 68000 -13812.575 -13812.575 -13941.716 -13941.716 249.83232 249.83232 47942.722 47942.722 1880.8996 1880.8996 Loop time of 14.198 on 1 procs for 1000 steps with 4000 atoms Performance: 6.085 ns/day, 3.944 hours/ns, 70.433 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.656 | 13.656 | 13.656 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059277 | 0.059277 | 0.059277 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44295 | 0.44295 | 0.44295 | 0.0 | 3.12 Other | | 0.03983 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341672 ave 341672 max 341672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341672 Ave neighs/atom = 85.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.965280657284, Press = 0.734530539298289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13812.575 -13812.575 -13941.716 -13941.716 249.83232 249.83232 47942.722 47942.722 1880.8996 1880.8996 69000 -13806.649 -13806.649 -13938.446 -13938.446 254.96937 254.96937 48016.875 48016.875 -446.86385 -446.86385 Loop time of 13.632 on 1 procs for 1000 steps with 4000 atoms Performance: 6.338 ns/day, 3.787 hours/ns, 73.357 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.085 | 13.085 | 13.085 | 0.0 | 95.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059999 | 0.059999 | 0.059999 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44729 | 0.44729 | 0.44729 | 0.0 | 3.28 Other | | 0.04 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341800 ave 341800 max 341800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341800 Ave neighs/atom = 85.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.976491170055, Press = 0.560334883970645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13806.649 -13806.649 -13938.446 -13938.446 254.96937 254.96937 48016.875 48016.875 -446.86385 -446.86385 70000 -13812.338 -13812.338 -13943.014 -13943.014 252.80008 252.80008 47994.923 47994.923 -158.04155 -158.04155 Loop time of 13.5936 on 1 procs for 1000 steps with 4000 atoms Performance: 6.356 ns/day, 3.776 hours/ns, 73.564 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.147 | 13.147 | 13.147 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039615 | 0.039615 | 0.039615 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34612 | 0.34612 | 0.34612 | 0.0 | 2.55 Other | | 0.0603 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341614 ave 341614 max 341614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341614 Ave neighs/atom = 85.4035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.989428610541, Press = 0.812945327055026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13812.338 -13812.338 -13943.014 -13943.014 252.80008 252.80008 47994.923 47994.923 -158.04155 -158.04155 71000 -13811.159 -13811.159 -13940.636 -13940.636 250.48227 250.48227 48002.978 48002.978 -200.60488 -200.60488 Loop time of 13.5564 on 1 procs for 1000 steps with 4000 atoms Performance: 6.373 ns/day, 3.766 hours/ns, 73.766 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.129 | 13.129 | 13.129 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04012 | 0.04012 | 0.04012 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30694 | 0.30694 | 0.30694 | 0.0 | 2.26 Other | | 0.08012 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341790 ave 341790 max 341790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341790 Ave neighs/atom = 85.4475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.998815151623, Press = 0.621300357619183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13811.159 -13811.159 -13940.636 -13940.636 250.48227 250.48227 48002.978 48002.978 -200.60488 -200.60488 72000 -13810.718 -13810.718 -13942.458 -13942.458 254.85867 254.85867 47989.112 47989.112 91.281458 91.281458 Loop time of 13.4093 on 1 procs for 1000 steps with 4000 atoms Performance: 6.443 ns/day, 3.725 hours/ns, 74.575 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.944 | 12.944 | 12.944 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039628 | 0.039628 | 0.039628 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40578 | 0.40578 | 0.40578 | 0.0 | 3.03 Other | | 0.02 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341574 ave 341574 max 341574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341574 Ave neighs/atom = 85.3935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.980215425309, Press = 1.05471196013468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13810.718 -13810.718 -13942.458 -13942.458 254.85867 254.85867 47989.112 47989.112 91.281458 91.281458 73000 -13811.153 -13811.153 -13941.793 -13941.793 252.73183 252.73183 47989.842 47989.842 219.98466 219.98466 Loop time of 13.4192 on 1 procs for 1000 steps with 4000 atoms Performance: 6.439 ns/day, 3.728 hours/ns, 74.520 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.014 | 13.014 | 13.014 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079655 | 0.079655 | 0.079655 | 0.0 | 0.59 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.30576 | 0.30576 | 0.30576 | 0.0 | 2.28 Other | | 0.01983 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341748 ave 341748 max 341748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341748 Ave neighs/atom = 85.437 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.972642235112, Press = 0.284611027719844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13811.153 -13811.153 -13941.793 -13941.793 252.73183 252.73183 47989.842 47989.842 219.98466 219.98466 74000 -13810.855 -13810.855 -13941.359 -13941.359 252.46822 252.46822 48005.21 48005.21 -352.25451 -352.25451 Loop time of 13.6451 on 1 procs for 1000 steps with 4000 atoms Performance: 6.332 ns/day, 3.790 hours/ns, 73.287 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.108 | 13.108 | 13.108 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12035 | 0.12035 | 0.12035 | 0.0 | 0.88 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3767 | 0.3767 | 0.3767 | 0.0 | 2.76 Other | | 0.04019 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341638 ave 341638 max 341638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341638 Ave neighs/atom = 85.4095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.955963392776, Press = 1.27982939614113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13810.855 -13810.855 -13941.359 -13941.359 252.46822 252.46822 48005.21 48005.21 -352.25451 -352.25451 75000 -13809.263 -13809.263 -13939.245 -13939.245 251.46024 251.46024 48013.532 48013.532 -412.50477 -412.50477 Loop time of 13.3227 on 1 procs for 1000 steps with 4000 atoms Performance: 6.485 ns/day, 3.701 hours/ns, 75.060 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.917 | 12.917 | 12.917 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059334 | 0.059334 | 0.059334 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32557 | 0.32557 | 0.32557 | 0.0 | 2.44 Other | | 0.02056 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341710 ave 341710 max 341710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341710 Ave neighs/atom = 85.4275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.963662802491, Press = 0.3768062506314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13809.263 -13809.263 -13939.245 -13939.245 251.46024 251.46024 48013.532 48013.532 -412.50477 -412.50477 76000 -13811.328 -13811.328 -13942.843 -13942.843 254.42475 254.42475 47994.252 47994.252 -81.020102 -81.020102 Loop time of 13.4511 on 1 procs for 1000 steps with 4000 atoms Performance: 6.423 ns/day, 3.736 hours/ns, 74.343 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.944 | 12.944 | 12.944 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059766 | 0.059766 | 0.059766 | 0.0 | 0.44 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.38751 | 0.38751 | 0.38751 | 0.0 | 2.88 Other | | 0.05983 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341566 ave 341566 max 341566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341566 Ave neighs/atom = 85.3915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.981916078064, Press = 0.769716253661429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13811.328 -13811.328 -13942.843 -13942.843 254.42475 254.42475 47994.252 47994.252 -81.020102 -81.020102 77000 -13804.751 -13804.751 -13935.28 -13935.28 252.51707 252.51707 48001.058 48001.058 489.45275 489.45275 Loop time of 13.4034 on 1 procs for 1000 steps with 4000 atoms Performance: 6.446 ns/day, 3.723 hours/ns, 74.608 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.957 | 12.957 | 12.957 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079658 | 0.079658 | 0.079658 | 0.0 | 0.59 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34609 | 0.34609 | 0.34609 | 0.0 | 2.58 Other | | 0.02011 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341818 ave 341818 max 341818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341818 Ave neighs/atom = 85.4545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.000973924183, Press = 0.890092204133939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13804.751 -13804.751 -13935.28 -13935.28 252.51707 252.51707 48001.058 48001.058 489.45275 489.45275 78000 -13810.27 -13810.27 -13940.563 -13940.563 252.06039 252.06039 48033.402 48033.402 -1056.7278 -1056.7278 Loop time of 13.389 on 1 procs for 1000 steps with 4000 atoms Performance: 6.453 ns/day, 3.719 hours/ns, 74.688 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.912 | 12.912 | 12.912 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049713 | 0.049713 | 0.049713 | 0.0 | 0.37 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.3874 | 0.3874 | 0.3874 | 0.0 | 2.89 Other | | 0.03995 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341436 ave 341436 max 341436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341436 Ave neighs/atom = 85.359 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 47996.7001484362 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0